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 1bj0_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRLNRESVID AALELLNETG IDGLTTRKLA QKLGIEQPTL YWHVKNKRAL DATA SEQUENCE LDALAVEILA RHHDYSLPAA GESWQSFLRN NAMSFRRALL RYRDGAKVHL DATA SEQUENCE GTRPDEKQYD TVETQLRFMT ENGFSLRDGL YAISAVSHFT LGAVLEQQEH DATA SEQUENCE XXXXXXXXXX XXXXLPPLLR EALQIMDSDD GEQAFLHGLE SLIRGFEVQL DATA SEQUENCE TALLQIV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 R N 2.129 122.614 120.500 -0.024 0.000 2.633 3 R HA 0.109 4.449 4.340 -0.000 0.000 0.357 3 R C -0.896 175.363 176.300 -0.067 0.000 0.923 3 R CA 0.319 56.396 56.100 -0.038 0.000 1.046 3 R CB -1.159 29.122 30.300 -0.032 0.000 0.924 3 R HN 0.555 nan 8.270 nan 0.000 0.413 4 L N 6.274 127.441 121.223 -0.092 0.000 2.295 4 L HA 0.303 4.642 4.340 -0.000 0.000 0.288 4 L C -0.130 176.529 176.870 -0.352 0.000 1.079 4 L CA -0.387 54.320 54.840 -0.222 0.000 0.830 4 L CB 0.041 42.016 42.059 -0.141 0.000 1.200 4 L HN 0.853 nan 8.230 nan 0.000 0.438 5 N N 2.213 120.741 118.700 -0.286 0.000 3.046 5 N HA 0.193 4.933 4.740 -0.000 0.000 0.243 5 N C 0.250 175.680 175.510 -0.134 0.000 1.452 5 N CA -1.039 51.894 53.050 -0.195 0.000 0.882 5 N CB 1.013 39.447 38.487 -0.089 0.000 1.425 5 N HN 0.170 nan 8.380 nan 0.000 0.517 6 R N -0.011 120.445 120.500 -0.073 0.000 2.133 6 R HA -0.239 4.101 4.340 -0.000 0.000 0.245 6 R C 1.552 177.824 176.300 -0.047 0.000 1.137 6 R CA 2.354 58.426 56.100 -0.047 0.000 0.947 6 R CB -0.220 30.065 30.300 -0.025 0.000 0.865 6 R HN 0.787 nan 8.270 nan 0.000 0.437 7 E N -0.040 120.135 120.200 -0.041 0.000 2.033 7 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 7 E C 1.806 178.385 176.600 -0.036 0.000 1.011 7 E CA 2.193 58.572 56.400 -0.034 0.000 0.815 7 E CB -0.170 29.515 29.700 -0.025 0.000 0.755 7 E HN 0.307 nan 8.360 nan 0.000 0.451 8 S N 0.321 115.994 115.700 -0.044 0.000 2.356 8 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 8 S C 2.206 176.784 174.600 -0.038 0.000 1.032 8 S CA 1.274 59.451 58.200 -0.038 0.000 1.005 8 S CB -0.377 62.795 63.200 -0.046 0.000 0.867 8 S HN 0.188 nan 8.310 nan 0.000 0.449 9 V N 2.282 122.164 119.914 -0.053 0.000 2.252 9 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 9 V C 2.100 178.172 176.094 -0.035 0.000 1.056 9 V CA 1.861 64.138 62.300 -0.038 0.000 1.022 9 V CB -0.704 31.095 31.823 -0.040 0.000 0.641 9 V HN 0.452 nan 8.190 nan 0.000 0.445 10 I N -0.070 120.474 120.570 -0.044 0.000 2.252 10 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 10 I C 2.292 178.371 176.117 -0.063 0.000 1.102 10 I CA 1.542 62.807 61.300 -0.058 0.000 1.385 10 I CB -0.561 37.402 38.000 -0.062 0.000 1.064 10 I HN 0.315 nan 8.210 nan 0.000 0.414 11 D N 1.218 121.594 120.400 -0.040 0.000 2.123 11 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 11 D C 2.253 178.543 176.300 -0.018 0.000 0.992 11 D CA 1.667 55.654 54.000 -0.021 0.000 0.833 11 D CB -0.239 40.560 40.800 -0.002 0.000 0.954 11 D HN 0.357 nan 8.370 nan 0.000 0.455 12 A N 1.070 123.879 122.820 -0.018 0.000 1.858 12 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 12 A C 2.340 179.913 177.584 -0.019 0.000 1.190 12 A CA 2.470 54.501 52.037 -0.009 0.000 0.617 12 A CB -0.969 18.028 19.000 -0.005 0.000 0.827 12 A HN 0.232 nan 8.150 nan 0.000 0.443 13 A N -0.131 122.668 122.820 -0.036 0.000 1.873 13 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 13 A C 2.220 179.756 177.584 -0.081 0.000 1.193 13 A CA 1.748 53.755 52.037 -0.050 0.000 0.629 13 A CB -0.804 18.162 19.000 -0.058 0.000 0.826 13 A HN 0.494 nan 8.150 nan 0.000 0.447 14 L N -1.071 120.068 121.223 -0.141 0.000 2.012 14 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 14 L C 2.725 179.552 176.870 -0.072 0.000 1.073 14 L CA 1.997 56.682 54.840 -0.259 0.000 0.748 14 L CB -0.635 41.150 42.059 -0.456 0.000 0.891 14 L HN 0.608 nan 8.230 nan 0.000 0.431 15 E N 0.194 120.395 120.200 0.001 0.000 2.118 15 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 15 E C 2.174 178.799 176.600 0.042 0.000 0.992 15 E CA 1.209 57.643 56.400 0.057 0.000 0.804 15 E CB 0.030 29.756 29.700 0.045 0.000 0.741 15 E HN 0.265 nan 8.360 nan 0.000 0.458 16 L N 0.554 121.785 121.223 0.014 0.000 2.072 16 L HA -0.073 4.266 4.340 -0.000 0.000 0.205 16 L C 2.215 179.095 176.870 0.016 0.000 1.079 16 L CA 1.127 55.975 54.840 0.013 0.000 0.752 16 L CB -0.644 41.417 42.059 0.004 0.000 0.906 16 L HN 0.257 nan 8.230 nan 0.000 0.436 17 L N 0.244 121.469 121.223 0.004 0.000 2.021 17 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 17 L C 2.192 179.092 176.870 0.050 0.000 1.074 17 L CA 1.903 56.751 54.840 0.012 0.000 0.760 17 L CB -1.163 40.882 42.059 -0.023 0.000 0.889 17 L HN 0.377 nan 8.230 nan 0.000 0.433 18 N N -0.111 118.642 118.700 0.088 0.000 2.223 18 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 18 N C 1.738 177.278 175.510 0.051 0.000 1.016 18 N CA 1.509 54.616 53.050 0.095 0.000 0.863 18 N CB -0.100 38.466 38.487 0.131 0.000 0.983 18 N HN 0.604 nan 8.380 nan 0.000 0.429 19 E N -0.858 119.367 120.200 0.040 0.000 2.107 19 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 19 E C 1.100 177.711 176.600 0.018 0.000 0.982 19 E CA 1.476 57.891 56.400 0.025 0.000 0.809 19 E CB 0.130 29.844 29.700 0.022 0.000 0.756 19 E HN 0.471 nan 8.360 nan 0.000 0.459 20 T N -2.852 111.712 114.554 0.018 0.000 3.058 20 T HA 0.442 4.791 4.350 -0.000 0.000 0.278 20 T C 0.739 175.446 174.700 0.011 0.000 0.974 20 T CA -0.064 62.043 62.100 0.012 0.000 0.893 20 T CB 1.013 69.887 68.868 0.010 0.000 1.138 20 T HN 0.303 nan 8.240 nan 0.000 0.529 21 G N 1.683 110.493 108.800 0.016 0.000 2.782 21 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 21 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 21 G C 0.422 175.328 174.900 0.009 0.000 1.372 21 G CA -0.200 44.909 45.100 0.014 0.000 0.862 21 G HN 0.460 nan 8.290 nan 0.000 0.547 22 I N -0.427 120.147 120.570 0.008 0.000 2.546 22 I HA -0.040 4.130 4.170 -0.000 0.000 0.255 22 I C 1.996 178.114 176.117 0.003 0.000 1.163 22 I CA 1.919 63.221 61.300 0.004 0.000 1.457 22 I CB -0.137 37.866 38.000 0.005 0.000 1.092 22 I HN 0.572 nan 8.210 nan 0.000 0.434 23 D N 0.484 120.885 120.400 0.003 0.000 2.137 23 D HA -0.052 4.588 4.640 -0.000 0.000 0.202 23 D C 1.954 178.256 176.300 0.003 0.000 0.970 23 D CA 1.404 55.406 54.000 0.003 0.000 0.837 23 D CB -0.176 40.625 40.800 0.002 0.000 0.981 23 D HN 0.458 nan 8.370 nan 0.000 0.475 24 G N 0.681 109.484 108.800 0.004 0.000 2.776 24 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.209 24 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.209 24 G C 0.667 175.570 174.900 0.006 0.000 1.145 24 G CA -0.178 44.925 45.100 0.005 0.000 0.791 24 G HN 0.109 nan 8.290 nan 0.000 0.530 25 L N 2.891 124.117 121.223 0.004 0.000 2.315 25 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 25 L C 0.206 177.079 176.870 0.006 0.000 1.089 25 L CA 0.081 54.923 54.840 0.004 0.000 0.833 25 L CB 0.942 43.000 42.059 -0.002 0.000 1.170 25 L HN 0.076 nan 8.230 nan 0.000 0.442 26 T N -0.931 113.629 114.554 0.010 0.000 2.909 26 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 26 T C 1.077 175.789 174.700 0.021 0.000 1.073 26 T CA -0.100 62.009 62.100 0.015 0.000 0.999 26 T CB 1.337 70.214 68.868 0.016 0.000 1.098 26 T HN 0.605 nan 8.240 nan 0.000 0.477 27 T N 0.145 114.716 114.554 0.029 0.000 2.737 27 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 27 T C 1.845 176.571 174.700 0.043 0.000 1.040 27 T CA 1.251 63.376 62.100 0.042 0.000 1.142 27 T CB -0.403 68.500 68.868 0.060 0.000 0.861 27 T HN 0.707 nan 8.240 nan 0.000 0.456 28 R N 1.447 121.969 120.500 0.036 0.000 2.080 28 R HA -0.083 4.256 4.340 -0.000 0.000 0.236 28 R C 2.627 178.943 176.300 0.028 0.000 1.137 28 R CA 1.871 57.990 56.100 0.032 0.000 0.943 28 R CB -0.263 30.051 30.300 0.024 0.000 0.846 28 R HN 0.463 nan 8.270 nan 0.000 0.431 29 K N -0.043 120.371 120.400 0.023 0.000 2.217 29 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 29 K C 2.019 178.632 176.600 0.021 0.000 1.051 29 K CA 0.842 57.141 56.287 0.019 0.000 0.952 29 K CB -0.045 32.464 32.500 0.015 0.000 0.736 29 K HN 0.144 nan 8.250 nan 0.000 0.453 30 L N 1.002 122.240 121.223 0.024 0.000 2.017 30 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 30 L C 2.153 179.044 176.870 0.034 0.000 1.073 30 L CA 2.110 56.966 54.840 0.025 0.000 0.745 30 L CB -0.847 41.228 42.059 0.027 0.000 0.894 30 L HN 0.157 nan 8.230 nan 0.000 0.432 31 A N -0.826 122.020 122.820 0.044 0.000 1.873 31 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 31 A C 2.191 179.798 177.584 0.039 0.000 1.193 31 A CA 2.171 54.239 52.037 0.052 0.000 0.629 31 A CB -0.789 18.245 19.000 0.058 0.000 0.826 31 A HN 0.691 nan 8.150 nan 0.000 0.447 32 Q N -0.793 119.025 119.800 0.030 0.000 2.061 32 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 32 Q C 2.265 178.277 176.000 0.021 0.000 0.984 32 Q CA 1.834 57.651 55.803 0.023 0.000 0.846 32 Q CB -0.239 28.511 28.738 0.019 0.000 0.902 32 Q HN 0.720 nan 8.270 nan 0.000 0.421 33 K N 0.931 121.343 120.400 0.020 0.000 2.032 33 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 33 K C 1.930 178.541 176.600 0.017 0.000 1.048 33 K CA 1.149 57.447 56.287 0.017 0.000 0.927 33 K CB -0.097 32.413 32.500 0.016 0.000 0.712 33 K HN 0.162 nan 8.250 nan 0.000 0.441 34 L N -0.316 120.920 121.223 0.022 0.000 2.362 34 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 34 L C 0.993 177.876 176.870 0.022 0.000 1.134 34 L CA 0.701 55.554 54.840 0.022 0.000 0.807 34 L CB -0.237 41.840 42.059 0.031 0.000 0.927 34 L HN 0.614 nan 8.230 nan 0.000 0.447 35 G N 1.359 110.173 108.800 0.023 0.000 2.248 35 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 35 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 35 G C -0.038 174.876 174.900 0.023 0.000 1.082 35 G CA 0.478 45.590 45.100 0.019 0.000 0.863 35 G HN 0.466 nan 8.290 nan 0.000 0.495 36 I N -4.922 115.668 120.570 0.032 0.000 3.239 36 I HA 0.877 5.047 4.170 -0.000 0.000 0.314 36 I C -0.294 175.846 176.117 0.039 0.000 1.126 36 I CA -1.696 59.627 61.300 0.038 0.000 0.973 36 I CB 1.533 39.568 38.000 0.058 0.000 1.252 36 I HN -0.134 nan 8.210 nan 0.000 0.463 37 E N 1.629 121.851 120.200 0.038 0.000 2.331 37 E HA 0.165 4.515 4.350 -0.000 0.000 0.272 37 E C 0.296 176.929 176.600 0.054 0.000 1.036 37 E CA -0.207 56.215 56.400 0.036 0.000 0.864 37 E CB 1.535 31.250 29.700 0.024 0.000 1.035 37 E HN 0.644 nan 8.360 nan 0.000 0.408 38 Q N 1.778 121.608 119.800 0.051 0.000 2.133 38 Q HA -0.185 4.155 4.340 -0.000 0.000 0.208 38 Q C -0.772 175.285 176.000 0.097 0.000 0.991 38 Q CA 1.810 57.655 55.803 0.069 0.000 0.867 38 Q CB -0.797 27.970 28.738 0.048 0.000 0.911 38 Q HN 0.384 nan 8.270 nan 0.000 0.417 39 P HA -0.083 nan 4.420 nan 0.000 0.220 39 P C 1.003 178.391 177.300 0.147 0.000 1.148 39 P CA 1.240 64.388 63.100 0.080 0.000 0.803 39 P CB 0.019 31.732 31.700 0.021 0.000 0.782 40 T N 0.016 114.631 114.554 0.102 0.000 2.737 40 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 40 T C 1.666 176.440 174.700 0.123 0.000 1.038 40 T CA 0.973 63.121 62.100 0.079 0.000 1.144 40 T CB -0.956 67.942 68.868 0.051 0.000 0.866 40 T HN 0.012 nan 8.240 nan 0.000 0.434 41 L N 0.548 121.869 121.223 0.164 0.000 2.012 41 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 41 L C 2.149 179.134 176.870 0.191 0.000 1.073 41 L CA 1.760 56.722 54.840 0.203 0.000 0.748 41 L CB -0.948 41.206 42.059 0.158 0.000 0.891 41 L HN 0.332 nan 8.230 nan 0.000 0.431 42 Y N -1.483 118.861 120.300 0.073 0.000 2.228 42 Y HA -0.354 4.196 4.550 -0.001 0.000 0.285 42 Y C 2.202 178.119 175.900 0.029 0.000 1.178 42 Y CA 2.057 60.185 58.100 0.045 0.000 1.202 42 Y CB -0.614 37.865 38.460 0.032 0.000 0.974 42 Y HN 0.445 nan 8.280 nan 0.000 0.527 43 W N 0.135 121.383 121.300 -0.088 0.000 2.363 43 W HA -0.232 4.429 4.660 0.002 0.000 0.296 43 W C 2.235 178.562 176.519 -0.321 0.000 1.212 43 W CA 2.396 59.595 57.345 -0.244 0.000 1.260 43 W CB -0.190 29.048 29.460 -0.370 0.000 1.131 43 W HN 0.182 nan 8.180 nan 0.000 0.530 44 H N -1.893 117.309 119.070 0.221 0.000 2.337 44 H HA 0.173 4.729 4.556 -0.000 0.000 0.311 44 H C 0.219 175.507 175.328 -0.067 0.000 1.054 44 H CA 1.116 57.231 56.048 0.111 0.000 1.385 44 H CB -0.868 29.005 29.762 0.184 0.000 1.437 44 H HN -0.260 nan 8.280 nan 0.000 0.553 45 V N 3.806 123.757 119.914 0.062 0.000 2.313 45 V HA 0.116 4.236 4.120 -0.000 0.000 0.278 45 V C 0.989 176.980 176.094 -0.172 0.000 1.017 45 V CA -0.614 61.661 62.300 -0.040 0.000 0.823 45 V CB 1.871 33.705 31.823 0.018 0.000 1.010 45 V HN 0.152 nan 8.190 nan 0.000 0.443 46 K N 3.533 123.759 120.400 -0.290 0.000 2.063 46 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 46 K C 0.642 177.133 176.600 -0.181 0.000 1.048 46 K CA 1.512 57.524 56.287 -0.458 0.000 0.928 46 K CB -0.097 32.185 32.500 -0.364 0.000 0.713 46 K HN 0.977 nan 8.250 nan 0.000 0.442 47 N N -2.469 116.186 118.700 -0.075 0.000 3.179 47 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 47 N C 0.072 175.579 175.510 -0.005 0.000 1.507 47 N CA -0.721 52.330 53.050 0.001 0.000 0.883 47 N CB 0.825 39.321 38.487 0.014 0.000 1.435 47 N HN -0.259 nan 8.380 nan 0.000 0.532 48 K N -0.529 119.876 120.400 0.008 0.000 2.097 48 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 48 K C 1.757 178.350 176.600 -0.011 0.000 1.049 48 K CA 1.157 57.444 56.287 0.001 0.000 0.933 48 K CB -0.055 32.449 32.500 0.007 0.000 0.717 48 K HN 0.449 nan 8.250 nan 0.000 0.442 49 R N 0.770 121.263 120.500 -0.013 0.000 2.083 49 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 49 R C 1.930 178.212 176.300 -0.030 0.000 1.137 49 R CA 1.888 57.977 56.100 -0.020 0.000 0.951 49 R CB -0.767 29.523 30.300 -0.017 0.000 0.851 49 R HN 0.301 nan 8.270 nan 0.000 0.434 50 A N 0.313 123.111 122.820 -0.036 0.000 1.902 50 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 50 A C 2.072 179.630 177.584 -0.042 0.000 1.181 50 A CA 1.446 53.455 52.037 -0.047 0.000 0.623 50 A CB -0.740 18.221 19.000 -0.064 0.000 0.818 50 A HN 0.366 nan 8.150 nan 0.000 0.443 51 L N -0.198 121.004 121.223 -0.035 0.000 2.012 51 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 51 L C 2.337 179.185 176.870 -0.038 0.000 1.073 51 L CA 1.756 56.576 54.840 -0.032 0.000 0.748 51 L CB -0.485 41.562 42.059 -0.021 0.000 0.891 51 L HN 0.416 nan 8.230 nan 0.000 0.431 52 L N -0.825 120.378 121.223 -0.034 0.000 2.017 52 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 52 L C 2.330 179.174 176.870 -0.042 0.000 1.073 52 L CA 1.432 56.250 54.840 -0.036 0.000 0.745 52 L CB -0.914 41.128 42.059 -0.029 0.000 0.894 52 L HN 0.305 nan 8.230 nan 0.000 0.432 53 D N 0.295 120.668 120.400 -0.045 0.000 2.133 53 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 53 D C 2.163 178.433 176.300 -0.049 0.000 0.997 53 D CA 1.720 55.689 54.000 -0.052 0.000 0.840 53 D CB -0.058 40.710 40.800 -0.052 0.000 0.947 53 D HN 0.381 nan 8.370 nan 0.000 0.452 54 A N 0.828 123.620 122.820 -0.047 0.000 1.898 54 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 54 A C 2.470 180.024 177.584 -0.049 0.000 1.181 54 A CA 0.747 52.757 52.037 -0.046 0.000 0.620 54 A CB -0.720 18.253 19.000 -0.045 0.000 0.819 54 A HN 0.182 nan 8.150 nan 0.000 0.442 55 L N -0.771 120.418 121.223 -0.057 0.000 2.042 55 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 55 L C 3.143 179.987 176.870 -0.045 0.000 1.076 55 L CA 1.154 55.949 54.840 -0.075 0.000 0.749 55 L CB -0.745 41.261 42.059 -0.088 0.000 0.893 55 L HN 0.477 nan 8.230 nan 0.000 0.432 56 A N 0.458 123.266 122.820 -0.021 0.000 1.851 56 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 56 A C 2.343 179.960 177.584 0.055 0.000 1.195 56 A CA 2.441 54.492 52.037 0.024 0.000 0.622 56 A CB -1.130 17.856 19.000 -0.023 0.000 0.831 56 A HN 0.320 nan 8.150 nan 0.000 0.444 57 V N -1.714 118.210 119.914 0.016 0.000 2.392 57 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 57 V C 2.221 178.333 176.094 0.030 0.000 1.059 57 V CA 2.868 65.185 62.300 0.028 0.000 1.051 57 V CB -1.048 30.770 31.823 -0.009 0.000 0.658 57 V HN 0.534 nan 8.190 nan 0.000 0.455 58 E N 0.763 120.961 120.200 -0.003 0.000 2.106 58 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 58 E C 1.941 178.529 176.600 -0.019 0.000 0.984 58 E CA 1.842 58.227 56.400 -0.026 0.000 0.806 58 E CB -0.495 29.170 29.700 -0.060 0.000 0.750 58 E HN 0.714 nan 8.360 nan 0.000 0.458 59 I N 0.130 120.712 120.570 0.021 0.000 2.163 59 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 59 I C 2.204 178.415 176.117 0.157 0.000 1.085 59 I CA 1.084 62.458 61.300 0.123 0.000 1.347 59 I CB -0.290 37.817 38.000 0.178 0.000 1.044 59 I HN 0.187 nan 8.210 nan 0.000 0.408 60 L N 0.398 121.728 121.223 0.178 0.000 1.976 60 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 60 L C 2.894 179.877 176.870 0.189 0.000 1.071 60 L CA 1.494 56.485 54.840 0.253 0.000 0.746 60 L CB -0.956 41.283 42.059 0.299 0.000 0.890 60 L HN 0.222 nan 8.230 nan 0.000 0.432 61 A N -0.058 122.821 122.820 0.099 0.000 1.948 61 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 61 A C 2.453 180.039 177.584 0.002 0.000 1.177 61 A CA 2.006 54.070 52.037 0.045 0.000 0.636 61 A CB -0.641 18.367 19.000 0.014 0.000 0.815 61 A HN 0.380 nan 8.150 nan 0.000 0.449 62 R N -2.552 117.899 120.500 -0.082 0.000 2.200 62 R HA -0.048 4.292 4.340 -0.000 0.000 0.208 62 R C 1.253 177.362 176.300 -0.318 0.000 1.033 62 R CA 1.191 57.135 56.100 -0.260 0.000 1.000 62 R CB -0.001 30.033 30.300 -0.445 0.000 0.906 62 R HN 0.668 nan 8.270 nan 0.000 0.462 63 H N -3.031 116.129 119.070 0.150 0.000 3.067 63 H HA 0.060 4.616 4.556 -0.000 0.000 0.241 63 H C 0.011 175.461 175.328 0.203 0.000 0.961 63 H CA -0.102 56.032 56.048 0.143 0.000 1.123 63 H CB -0.166 29.663 29.762 0.112 0.000 1.448 63 H HN 0.078 nan 8.280 nan 0.000 0.457 64 H N 3.763 122.965 119.070 0.220 0.000 3.392 64 H HA 0.047 4.603 4.556 -0.000 0.000 0.253 64 H C 0.053 175.479 175.328 0.164 0.000 1.682 64 H CA -0.503 55.669 56.048 0.206 0.000 1.535 64 H CB -0.543 29.355 29.762 0.228 0.000 1.823 64 H HN 0.411 nan 8.280 nan 0.000 0.576 65 D N 0.892 121.452 120.400 0.266 0.000 2.183 65 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 65 D C 0.625 176.968 176.300 0.072 0.000 0.969 65 D CA 0.672 54.756 54.000 0.140 0.000 0.842 65 D CB -0.401 40.497 40.800 0.163 0.000 0.957 65 D HN 0.406 nan 8.370 nan 0.000 0.484 66 Y N 0.922 121.266 120.300 0.074 0.000 2.880 66 Y HA 0.319 4.869 4.550 -0.000 0.000 0.386 66 Y C 1.127 176.978 175.900 -0.082 0.000 1.172 66 Y CA -0.650 57.478 58.100 0.047 0.000 1.770 66 Y CB 0.078 38.604 38.460 0.110 0.000 1.809 66 Y HN -0.132 nan 8.280 nan 0.000 0.472 67 S N 0.285 115.819 115.700 -0.277 0.000 2.377 67 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 67 S C 0.479 175.078 174.600 -0.002 0.000 1.030 67 S CA 0.604 58.581 58.200 -0.372 0.000 0.970 67 S CB 0.108 63.079 63.200 -0.382 0.000 0.830 67 S HN 0.332 nan 8.310 nan 0.000 0.473 68 L N 2.476 123.647 121.223 -0.087 0.000 2.330 68 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 68 L C -2.430 174.303 176.870 -0.228 0.000 1.013 68 L CA -2.585 52.180 54.840 -0.125 0.000 0.816 68 L CB 1.225 43.188 42.059 -0.160 0.000 1.287 68 L HN -0.014 nan 8.230 nan 0.000 0.435 69 P HA 0.082 nan 4.420 nan 0.000 0.271 69 P C -0.792 176.421 177.300 -0.145 0.000 1.220 69 P CA -0.273 62.574 63.100 -0.423 0.000 0.768 69 P CB 1.037 32.084 31.700 -1.089 0.000 0.848 70 A N 3.915 126.741 122.820 0.011 0.000 2.450 70 A HA 0.451 4.771 4.320 -0.000 0.000 0.255 70 A C 0.828 178.468 177.584 0.092 0.000 1.096 70 A CA -0.278 51.784 52.037 0.041 0.000 0.778 70 A CB -0.274 18.806 19.000 0.133 0.000 1.031 70 A HN 0.671 nan 8.150 nan 0.000 0.494 71 A N 2.151 125.007 122.820 0.060 0.000 2.561 71 A HA 0.461 4.781 4.320 -0.000 0.000 0.251 71 A C 1.411 179.050 177.584 0.093 0.000 1.062 71 A CA 0.827 52.908 52.037 0.074 0.000 0.761 71 A CB -1.013 18.012 19.000 0.042 0.000 0.986 71 A HN 2.785 nan 8.150 nan 0.000 0.510 72 G N 1.604 110.472 108.800 0.112 0.000 2.370 72 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.268 72 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.268 72 G C -0.346 174.637 174.900 0.138 0.000 1.122 72 G CA 0.355 45.516 45.100 0.102 0.000 0.963 72 G HN 1.239 nan 8.290 nan 0.000 0.500 73 E N -0.114 120.214 120.200 0.213 0.000 2.367 73 E HA 0.689 5.039 4.350 -0.000 0.000 0.273 73 E C 0.531 177.336 176.600 0.341 0.000 0.903 73 E CA -0.277 56.275 56.400 0.253 0.000 0.764 73 E CB 1.412 31.289 29.700 0.296 0.000 1.252 73 E HN 0.534 nan 8.360 nan 0.000 0.446 74 S N 2.938 118.791 115.700 0.256 0.000 2.584 74 S HA 0.078 4.548 4.470 -0.000 0.000 0.273 74 S C 1.359 176.228 174.600 0.448 0.000 1.311 74 S CA -0.641 57.694 58.200 0.225 0.000 1.034 74 S CB 0.304 63.500 63.200 -0.008 0.000 0.939 74 S HN 0.825 nan 8.310 nan 0.000 0.513 75 W N 1.771 123.399 121.300 0.546 0.000 2.350 75 W HA -0.223 4.437 4.660 -0.000 0.000 0.289 75 W C 0.863 177.669 176.519 0.478 0.000 1.215 75 W CA 1.211 59.020 57.345 0.773 0.000 1.236 75 W CB -1.073 28.829 29.460 0.736 0.000 1.130 75 W HN 0.637 nan 8.180 nan 0.000 0.541 76 Q N 1.444 121.036 119.800 -0.347 0.000 2.046 76 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 76 Q C 2.660 178.629 176.000 -0.051 0.000 0.975 76 Q CA 2.658 58.216 55.803 -0.409 0.000 0.836 76 Q CB -0.925 27.407 28.738 -0.675 0.000 0.896 76 Q HN 0.209 nan 8.270 nan 0.000 0.428 77 S N -0.570 115.132 115.700 0.004 0.000 2.368 77 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 77 S C 1.542 176.201 174.600 0.098 0.000 1.029 77 S CA 0.776 58.999 58.200 0.039 0.000 0.988 77 S CB -0.326 62.913 63.200 0.065 0.000 0.838 77 S HN 0.440 nan 8.310 nan 0.000 0.462 78 F N 2.546 122.543 119.950 0.078 0.000 2.046 78 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 78 F C 1.821 177.656 175.800 0.058 0.000 1.123 78 F CA 1.570 59.594 58.000 0.041 0.000 1.199 78 F CB -0.869 38.002 39.000 -0.215 0.000 0.972 78 F HN 0.163 nan 8.300 nan 0.000 0.474 79 L N 0.153 121.291 121.223 -0.142 0.000 2.051 79 L HA -0.289 4.050 4.340 -0.000 0.000 0.214 79 L C 2.826 179.613 176.870 -0.138 0.000 1.076 79 L CA 1.974 56.706 54.840 -0.180 0.000 0.758 79 L CB -0.780 41.397 42.059 0.197 0.000 0.890 79 L HN 0.218 nan 8.230 nan 0.000 0.433 80 R N 0.094 120.545 120.500 -0.081 0.000 2.066 80 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 80 R C 2.127 178.364 176.300 -0.104 0.000 1.131 80 R CA 1.553 57.608 56.100 -0.075 0.000 0.955 80 R CB -0.066 30.188 30.300 -0.077 0.000 0.851 80 R HN 0.389 nan 8.270 nan 0.000 0.432 81 N N 0.846 119.417 118.700 -0.215 0.000 2.188 81 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 81 N C 1.414 176.796 175.510 -0.213 0.000 1.018 81 N CA 1.004 53.831 53.050 -0.371 0.000 0.858 81 N CB -0.553 37.401 38.487 -0.890 0.000 0.989 81 N HN 0.397 nan 8.380 nan 0.000 0.426 82 N N 0.935 119.509 118.700 -0.210 0.000 2.188 82 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 82 N C 1.506 177.095 175.510 0.132 0.000 1.018 82 N CA 1.080 54.095 53.050 -0.059 0.000 0.858 82 N CB 0.148 38.261 38.487 -0.622 0.000 0.989 82 N HN 0.133 nan 8.380 nan 0.000 0.426 83 A N 1.430 124.300 122.820 0.084 0.000 1.873 83 A HA -0.065 4.254 4.320 -0.000 0.000 0.215 83 A C 2.366 180.135 177.584 0.309 0.000 1.186 83 A CA 0.950 53.151 52.037 0.273 0.000 0.616 83 A CB -0.473 18.713 19.000 0.310 0.000 0.823 83 A HN 0.301 nan 8.150 nan 0.000 0.442 84 M N 0.469 120.206 119.600 0.228 0.000 2.065 84 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 84 M C 2.598 178.951 176.300 0.088 0.000 1.069 84 M CA 2.196 57.599 55.300 0.172 0.000 1.110 84 M CB -0.565 32.096 32.600 0.101 0.000 1.328 84 M HN 0.662 nan 8.290 nan 0.000 0.405 85 S N 0.271 116.060 115.700 0.149 0.000 2.383 85 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 85 S C 1.800 176.455 174.600 0.092 0.000 1.026 85 S CA 0.876 59.195 58.200 0.199 0.000 0.981 85 S CB -0.954 62.487 63.200 0.403 0.000 0.818 85 S HN 0.461 nan 8.310 nan 0.000 0.472 86 F N 3.244 123.043 119.950 -0.251 0.000 2.161 86 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 86 F C 2.536 178.129 175.800 -0.346 0.000 1.089 86 F CA 1.437 59.050 58.000 -0.646 0.000 1.282 86 F CB -0.604 38.084 39.000 -0.521 0.000 1.010 86 F HN 0.198 nan 8.300 nan 0.000 0.485 87 R N 0.270 120.566 120.500 -0.340 0.000 2.066 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 87 R C 2.466 178.542 176.300 -0.373 0.000 1.131 87 R CA 1.497 57.299 56.100 -0.497 0.000 0.955 87 R CB -0.264 29.697 30.300 -0.565 0.000 0.851 87 R HN 0.219 nan 8.270 nan 0.000 0.432 88 R N 0.082 120.443 120.500 -0.231 0.000 2.105 88 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 88 R C 2.330 178.528 176.300 -0.171 0.000 1.135 88 R CA 1.417 57.411 56.100 -0.176 0.000 0.967 88 R CB -0.382 29.861 30.300 -0.094 0.000 0.861 88 R HN 0.294 nan 8.270 nan 0.000 0.442 89 A N 1.527 124.272 122.820 -0.126 0.000 1.841 89 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 89 A C 2.196 179.725 177.584 -0.093 0.000 1.195 89 A CA 1.077 53.101 52.037 -0.022 0.000 0.611 89 A CB -0.667 18.372 19.000 0.065 0.000 0.835 89 A HN 0.171 nan 8.150 nan 0.000 0.443 90 L N -0.679 120.379 121.223 -0.274 0.000 2.189 90 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 90 L C 2.146 178.902 176.870 -0.189 0.000 1.097 90 L CA 0.921 55.595 54.840 -0.277 0.000 0.764 90 L CB -0.511 41.231 42.059 -0.529 0.000 0.900 90 L HN 0.368 nan 8.230 nan 0.000 0.436 91 L N -1.062 120.029 121.223 -0.220 0.000 2.567 91 L HA -0.011 4.329 4.340 -0.000 0.000 0.225 91 L C 2.449 179.202 176.870 -0.196 0.000 1.119 91 L CA -0.113 54.611 54.840 -0.194 0.000 0.871 91 L CB -0.143 41.784 42.059 -0.221 0.000 1.036 91 L HN 0.140 nan 8.230 nan 0.000 0.459 92 R N 0.073 120.433 120.500 -0.233 0.000 2.092 92 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 92 R C -0.368 175.606 176.300 -0.544 0.000 1.119 92 R CA 1.274 57.115 56.100 -0.431 0.000 0.970 92 R CB -0.051 29.901 30.300 -0.581 0.000 0.864 92 R HN 0.099 nan 8.270 nan 0.000 0.440 93 Y N -0.242 120.034 120.300 -0.040 0.000 2.429 93 Y HA 0.406 4.956 4.550 -0.001 0.000 0.342 93 Y C 0.029 175.909 175.900 -0.033 0.000 1.004 93 Y CA -1.364 56.725 58.100 -0.018 0.000 1.075 93 Y CB 1.060 39.529 38.460 0.015 0.000 1.214 93 Y HN -0.140 nan 8.280 nan 0.000 0.455 94 R N 2.590 123.169 120.500 0.131 0.000 2.538 94 R HA -0.077 4.262 4.340 -0.000 0.000 0.282 94 R C -0.353 175.982 176.300 0.059 0.000 1.009 94 R CA 0.870 57.005 56.100 0.059 0.000 1.063 94 R CB -0.044 30.285 30.300 0.049 0.000 0.945 94 R HN 0.937 nan 8.270 nan 0.000 0.414 95 D N 2.177 122.591 120.400 0.023 0.000 3.079 95 D HA -0.172 4.468 4.640 -0.000 0.000 0.214 95 D C 1.073 177.388 176.300 0.024 0.000 1.145 95 D CA 1.239 55.249 54.000 0.016 0.000 0.958 95 D CB -1.028 39.783 40.800 0.018 0.000 1.117 95 D HN 0.903 nan 8.370 nan 0.000 0.416 96 G N 0.909 109.732 108.800 0.038 0.000 2.556 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 96 G C 1.752 176.664 174.900 0.020 0.000 1.156 96 G CA 2.334 47.465 45.100 0.051 0.000 0.766 96 G HN 0.591 nan 8.290 nan 0.000 0.583 97 A N 0.431 123.229 122.820 -0.036 0.000 1.902 97 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 97 A C 2.318 179.924 177.584 0.036 0.000 1.181 97 A CA 2.044 54.055 52.037 -0.043 0.000 0.623 97 A CB -0.363 18.576 19.000 -0.102 0.000 0.818 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 K N -0.480 119.933 120.400 0.022 0.000 2.097 98 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 98 K C 1.860 178.482 176.600 0.037 0.000 1.050 98 K CA 1.270 57.574 56.287 0.028 0.000 0.938 98 K CB -0.260 32.248 32.500 0.014 0.000 0.718 98 K HN 0.339 nan 8.250 nan 0.000 0.442 99 V N 0.975 120.914 119.914 0.043 0.000 2.295 99 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 99 V C 2.377 178.497 176.094 0.042 0.000 1.049 99 V CA 1.835 64.154 62.300 0.033 0.000 1.024 99 V CB -0.669 31.172 31.823 0.030 0.000 0.648 99 V HN 0.459 nan 8.190 nan 0.000 0.447 100 H N -0.003 119.078 119.070 0.018 0.000 2.293 100 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 100 H C 2.405 177.765 175.328 0.053 0.000 1.082 100 H CA 2.070 58.148 56.048 0.050 0.000 1.308 100 H CB -0.238 29.570 29.762 0.076 0.000 1.375 100 H HN 0.299 nan 8.280 nan 0.000 0.495 101 L N 0.442 121.772 121.223 0.178 0.000 2.021 101 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 101 L C 2.482 179.355 176.870 0.006 0.000 1.074 101 L CA 1.960 56.875 54.840 0.124 0.000 0.760 101 L CB -0.973 41.143 42.059 0.094 0.000 0.889 101 L HN 0.440 nan 8.230 nan 0.000 0.433 102 G N -1.360 107.431 108.800 -0.014 0.000 2.848 102 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 102 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 102 G C 0.646 175.512 174.900 -0.057 0.000 1.152 102 G CA 0.632 45.715 45.100 -0.028 0.000 0.789 102 G HN 0.498 nan 8.290 nan 0.000 0.531 103 T N -2.163 112.324 114.554 -0.112 0.000 2.929 103 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 103 T C -0.222 174.405 174.700 -0.122 0.000 1.014 103 T CA -0.993 61.036 62.100 -0.118 0.000 1.051 103 T CB 2.641 71.425 68.868 -0.140 0.000 1.028 103 T HN 0.004 nan 8.240 nan 0.000 0.485 104 R N 2.639 123.086 120.500 -0.088 0.000 2.441 104 R HA 0.422 4.762 4.340 -0.000 0.000 0.284 104 R C -2.217 174.009 176.300 -0.124 0.000 1.070 104 R CA -1.990 54.067 56.100 -0.072 0.000 1.047 104 R CB 0.086 30.361 30.300 -0.041 0.000 1.016 104 R HN 0.549 nan 8.270 nan 0.000 0.477 105 P HA 0.014 nan 4.420 nan 0.000 0.266 105 P C -0.909 176.132 177.300 -0.432 0.000 1.215 105 P CA -0.050 62.896 63.100 -0.256 0.000 0.763 105 P CB 0.670 32.232 31.700 -0.229 0.000 0.806 106 D N 1.584 121.787 120.400 -0.328 0.000 2.344 106 D HA -0.021 4.619 4.640 -0.000 0.000 0.244 106 D C 1.235 177.269 176.300 -0.443 0.000 1.134 106 D CA -0.192 53.633 54.000 -0.292 0.000 0.930 106 D CB 0.714 41.425 40.800 -0.149 0.000 1.175 106 D HN 0.375 nan 8.370 nan 0.000 0.437 107 E N 1.009 121.043 120.200 -0.277 0.000 2.333 107 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 107 E C 1.264 177.854 176.600 -0.017 0.000 1.007 107 E CA 0.858 57.201 56.400 -0.096 0.000 0.845 107 E CB 0.221 30.007 29.700 0.144 0.000 0.766 107 E HN 0.373 nan 8.360 nan 0.000 0.507 108 K N 0.037 120.404 120.400 -0.055 0.000 2.026 108 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 108 K C 2.233 178.829 176.600 -0.005 0.000 1.048 108 K CA 1.698 57.977 56.287 -0.015 0.000 0.929 108 K CB -0.054 32.434 32.500 -0.019 0.000 0.713 108 K HN 0.240 nan 8.250 nan 0.000 0.439 109 Q N -0.471 119.295 119.800 -0.056 0.000 2.124 109 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 109 Q C 1.946 177.981 176.000 0.059 0.000 0.977 109 Q CA 1.358 57.146 55.803 -0.025 0.000 0.850 109 Q CB -0.202 28.487 28.738 -0.081 0.000 0.901 109 Q HN 0.311 nan 8.270 nan 0.000 0.429 110 Y N 1.580 121.891 120.300 0.018 0.000 2.114 110 Y HA -0.244 4.306 4.550 0.000 0.000 0.282 110 Y C 1.872 177.777 175.900 0.008 0.000 1.165 110 Y CA 1.309 59.416 58.100 0.012 0.000 1.148 110 Y CB -0.609 37.856 38.460 0.008 0.000 0.972 110 Y HN 0.159 nan 8.280 nan 0.000 0.504 111 D N -1.339 119.165 120.400 0.173 0.000 2.144 111 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 111 D C 2.137 178.473 176.300 0.060 0.000 0.978 111 D CA 1.760 55.813 54.000 0.090 0.000 0.833 111 D CB -0.358 40.478 40.800 0.059 0.000 0.961 111 D HN 0.272 nan 8.370 nan 0.000 0.470 112 T N -0.140 114.449 114.554 0.058 0.000 2.701 112 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 112 T C 2.218 176.949 174.700 0.052 0.000 1.040 112 T CA 0.798 62.920 62.100 0.036 0.000 1.147 112 T CB -0.509 68.376 68.868 0.028 0.000 0.865 112 T HN -0.035 nan 8.240 nan 0.000 0.426 113 V N 1.620 121.582 119.914 0.080 0.000 2.469 113 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 113 V C 2.611 178.742 176.094 0.062 0.000 1.064 113 V CA 1.881 64.231 62.300 0.083 0.000 1.066 113 V CB -0.661 31.231 31.823 0.115 0.000 0.667 113 V HN 0.417 nan 8.190 nan 0.000 0.461 114 E N 0.663 120.899 120.200 0.059 0.000 2.031 114 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 114 E C 2.243 178.858 176.600 0.025 0.000 0.994 114 E CA 2.207 58.627 56.400 0.033 0.000 0.800 114 E CB -0.592 29.125 29.700 0.027 0.000 0.752 114 E HN 0.609 nan 8.360 nan 0.000 0.447 115 T N 0.875 115.440 114.554 0.019 0.000 2.652 115 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 115 T C 1.870 176.574 174.700 0.006 0.000 1.039 115 T CA 1.748 63.850 62.100 0.004 0.000 1.153 115 T CB -0.412 68.442 68.868 -0.024 0.000 0.863 115 T HN 0.282 nan 8.240 nan 0.000 0.428 116 Q N 0.160 119.958 119.800 -0.004 0.000 2.135 116 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 116 Q C 2.316 178.367 176.000 0.086 0.000 0.981 116 Q CA 1.031 56.836 55.803 0.003 0.000 0.856 116 Q CB -0.358 28.452 28.738 0.121 0.000 0.902 116 Q HN 0.280 nan 8.270 nan 0.000 0.425 117 L N 0.745 122.003 121.223 0.058 0.000 2.093 117 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 117 L C 2.104 179.004 176.870 0.050 0.000 1.085 117 L CA 1.622 56.485 54.840 0.039 0.000 0.755 117 L CB -0.259 41.807 42.059 0.012 0.000 0.904 117 L HN 0.029 nan 8.230 nan 0.000 0.435 118 R N -1.799 118.733 120.500 0.053 0.000 2.073 118 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 118 R C 2.235 178.579 176.300 0.072 0.000 1.134 118 R CA 1.787 57.913 56.100 0.042 0.000 0.952 118 R CB -0.640 29.677 30.300 0.029 0.000 0.850 118 R HN 0.333 nan 8.270 nan 0.000 0.433 119 F N 1.494 121.412 119.950 -0.053 0.000 2.025 119 F HA -0.349 4.178 4.527 0.000 0.000 0.297 119 F C 2.258 178.078 175.800 0.034 0.000 1.132 119 F CA 1.726 59.699 58.000 -0.044 0.000 1.191 119 F CB -0.161 38.746 39.000 -0.154 0.000 0.963 119 F HN -0.096 nan 8.300 nan 0.000 0.481 120 M N 0.592 120.396 119.600 0.340 0.000 2.088 120 M HA -0.231 4.249 4.480 -0.000 0.000 0.256 120 M C 2.381 178.778 176.300 0.162 0.000 1.071 120 M CA 2.505 57.946 55.300 0.235 0.000 1.097 120 M CB -2.334 30.265 32.600 -0.002 0.000 1.315 120 M HN 0.435 nan 8.290 nan 0.000 0.406 121 T N -1.469 113.125 114.554 0.067 0.000 2.720 121 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 121 T C 1.643 176.325 174.700 -0.029 0.000 1.037 121 T CA 1.587 63.700 62.100 0.022 0.000 1.144 121 T CB -0.628 68.237 68.868 -0.006 0.000 0.864 121 T HN 0.498 nan 8.240 nan 0.000 0.444 122 E N 1.387 121.548 120.200 -0.065 0.000 2.265 122 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 122 E C 1.464 177.979 176.600 -0.141 0.000 0.996 122 E CA 0.597 56.928 56.400 -0.115 0.000 0.832 122 E CB -0.185 29.421 29.700 -0.157 0.000 0.756 122 E HN 0.593 nan 8.360 nan 0.000 0.491 123 N N -0.271 118.347 118.700 -0.136 0.000 2.295 123 N HA 0.031 4.771 4.740 -0.000 0.000 0.221 123 N C 0.488 175.869 175.510 -0.216 0.000 1.129 123 N CA 0.497 53.478 53.050 -0.116 0.000 0.836 123 N CB 1.252 39.739 38.487 0.000 0.000 1.040 123 N HN 0.214 nan 8.380 nan 0.000 0.494 124 G N 0.677 109.362 108.800 -0.191 0.000 2.157 124 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 124 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 124 G C -0.174 174.523 174.900 -0.337 0.000 0.979 124 G CA -0.374 44.570 45.100 -0.260 0.000 0.650 124 G HN 0.232 nan 8.290 nan 0.000 0.529 125 F N 2.573 122.401 119.950 -0.203 0.000 2.404 125 F HA 0.581 5.108 4.527 -0.000 0.000 0.345 125 F C 1.307 177.001 175.800 -0.176 0.000 1.110 125 F CA -0.207 57.655 58.000 -0.230 0.000 1.130 125 F CB 1.526 40.346 39.000 -0.299 0.000 1.129 125 F HN 0.249 nan 8.300 nan 0.000 0.500 126 S N 3.492 119.209 115.700 0.027 0.000 2.603 126 S HA 0.282 4.752 4.470 -0.000 0.000 0.268 126 S C 1.291 175.847 174.600 -0.073 0.000 1.317 126 S CA -0.838 57.337 58.200 -0.041 0.000 1.012 126 S CB 0.809 63.968 63.200 -0.068 0.000 0.926 126 S HN 0.713 nan 8.310 nan 0.000 0.539 127 L N 1.018 122.189 121.223 -0.088 0.000 1.991 127 L HA -0.243 4.097 4.340 -0.000 0.000 0.221 127 L C 3.098 179.853 176.870 -0.193 0.000 1.079 127 L CA 2.314 57.087 54.840 -0.111 0.000 0.778 127 L CB -0.579 41.426 42.059 -0.090 0.000 0.893 127 L HN 0.883 nan 8.230 nan 0.000 0.437 128 R N 0.201 120.547 120.500 -0.256 0.000 2.122 128 R HA -0.242 4.098 4.340 -0.000 0.000 0.236 128 R C 1.914 177.781 176.300 -0.722 0.000 1.129 128 R CA 2.587 58.390 56.100 -0.496 0.000 0.925 128 R CB -0.469 29.541 30.300 -0.483 0.000 0.850 128 R HN 0.343 nan 8.270 nan 0.000 0.431 129 D N -0.557 119.545 120.400 -0.496 0.000 2.104 129 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 129 D C 1.820 177.877 176.300 -0.405 0.000 0.994 129 D CA 1.583 55.361 54.000 -0.371 0.000 0.830 129 D CB -0.787 39.948 40.800 -0.109 0.000 0.959 129 D HN 0.582 nan 8.370 nan 0.000 0.452 130 G N 0.706 109.297 108.800 -0.350 0.000 2.469 130 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 130 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 130 G C 1.598 176.283 174.900 -0.358 0.000 1.150 130 G CA 0.837 45.662 45.100 -0.457 0.000 0.763 130 G HN 0.253 nan 8.290 nan 0.000 0.561 131 L N -0.843 120.243 121.223 -0.229 0.000 2.044 131 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 131 L C 2.633 179.489 176.870 -0.022 0.000 1.075 131 L CA 1.303 56.081 54.840 -0.104 0.000 0.747 131 L CB -0.582 41.450 42.059 -0.046 0.000 0.903 131 L HN 0.231 nan 8.230 nan 0.000 0.435 132 Y N 0.166 120.330 120.300 -0.228 0.000 2.151 132 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 132 Y C 2.611 178.313 175.900 -0.331 0.000 1.166 132 Y CA 0.810 58.778 58.100 -0.220 0.000 1.163 132 Y CB -1.646 36.708 38.460 -0.176 0.000 0.974 132 Y HN 0.341 nan 8.280 nan 0.000 0.511 133 A N 0.440 122.995 122.820 -0.442 0.000 1.851 133 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 133 A C 2.434 179.840 177.584 -0.297 0.000 1.195 133 A CA 1.959 53.479 52.037 -0.861 0.000 0.622 133 A CB -1.170 17.089 19.000 -1.236 0.000 0.831 133 A HN 0.404 nan 8.150 nan 0.000 0.444 134 I N -0.040 120.395 120.570 -0.226 0.000 2.151 134 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 134 I C 2.732 178.801 176.117 -0.079 0.000 1.080 134 I CA 1.698 62.942 61.300 -0.092 0.000 1.339 134 I CB -0.440 37.525 38.000 -0.059 0.000 1.039 134 I HN 0.275 nan 8.210 nan 0.000 0.409 135 S N 0.753 116.375 115.700 -0.130 0.000 2.356 135 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 135 S C 2.281 176.666 174.600 -0.357 0.000 1.032 135 S CA 1.334 59.357 58.200 -0.295 0.000 1.005 135 S CB -0.408 62.589 63.200 -0.339 0.000 0.867 135 S HN 0.556 nan 8.310 nan 0.000 0.449 136 A N 1.176 123.923 122.820 -0.122 0.000 1.940 136 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 136 A C 2.330 180.036 177.584 0.203 0.000 1.176 136 A CA 1.596 53.680 52.037 0.077 0.000 0.631 136 A CB -0.915 18.244 19.000 0.266 0.000 0.814 136 A HN 0.351 nan 8.150 nan 0.000 0.446 137 V N -0.260 119.777 119.914 0.204 0.000 2.427 137 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 137 V C 2.763 179.033 176.094 0.295 0.000 1.051 137 V CA 2.265 64.722 62.300 0.261 0.000 1.048 137 V CB -0.758 31.179 31.823 0.190 0.000 0.666 137 V HN 0.560 nan 8.190 nan 0.000 0.456 138 S N -1.291 114.514 115.700 0.175 0.000 2.345 138 S HA -0.174 4.296 4.470 -0.000 0.000 0.220 138 S C 1.790 176.627 174.600 0.394 0.000 1.031 138 S CA 1.461 59.796 58.200 0.224 0.000 0.996 138 S CB -0.442 62.803 63.200 0.075 0.000 0.882 138 S HN 0.715 nan 8.310 nan 0.000 0.445 139 H N -0.520 118.673 119.070 0.206 0.000 2.289 139 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 139 H C 2.117 177.578 175.328 0.221 0.000 1.091 139 H CA 1.696 57.858 56.048 0.189 0.000 1.274 139 H CB -0.288 29.567 29.762 0.155 0.000 1.364 139 H HN 0.403 nan 8.280 nan 0.000 0.490 140 F N 1.841 121.949 119.950 0.265 0.000 2.134 140 F HA -0.208 4.319 4.527 0.000 0.000 0.299 140 F C 2.324 178.272 175.800 0.245 0.000 1.097 140 F CA 1.630 59.750 58.000 0.201 0.000 1.264 140 F CB -0.560 38.532 39.000 0.153 0.000 1.001 140 F HN -0.068 nan 8.300 nan 0.000 0.479 141 T N 1.221 115.906 114.554 0.218 0.000 2.788 141 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 141 T C 1.857 176.493 174.700 -0.107 0.000 1.044 141 T CA 1.458 63.620 62.100 0.103 0.000 1.139 141 T CB -0.499 68.586 68.868 0.361 0.000 0.867 141 T HN 0.201 nan 8.240 nan 0.000 0.454 142 L N 1.243 122.484 121.223 0.031 0.000 2.005 142 L HA 0.153 4.493 4.340 -0.000 0.000 0.207 142 L C 2.701 179.519 176.870 -0.088 0.000 1.072 142 L CA 1.880 56.697 54.840 -0.037 0.000 0.744 142 L CB -1.221 40.897 42.059 0.099 0.000 0.895 142 L HN 0.304 nan 8.230 nan 0.000 0.433 143 G N -1.195 107.575 108.800 -0.050 0.000 2.469 143 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 143 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 143 G C 1.597 176.410 174.900 -0.145 0.000 1.150 143 G CA 1.007 46.066 45.100 -0.068 0.000 0.763 143 G HN 0.614 nan 8.290 nan 0.000 0.561 144 A N 0.144 122.811 122.820 -0.255 0.000 1.845 144 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 144 A C 2.635 180.059 177.584 -0.267 0.000 1.195 144 A CA 2.072 53.929 52.037 -0.300 0.000 0.616 144 A CB -0.919 17.814 19.000 -0.445 0.000 0.832 144 A HN 0.293 nan 8.150 nan 0.000 0.443 145 V N 0.152 119.878 119.914 -0.313 0.000 2.287 145 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 145 V C 2.606 178.584 176.094 -0.193 0.000 1.053 145 V CA 2.077 64.202 62.300 -0.291 0.000 1.027 145 V CB -0.841 30.770 31.823 -0.354 0.000 0.646 145 V HN 0.556 nan 8.190 nan 0.000 0.447 146 L N -0.561 120.569 121.223 -0.154 0.000 1.989 146 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 146 L C 2.796 179.619 176.870 -0.078 0.000 1.071 146 L CA 1.762 56.546 54.840 -0.093 0.000 0.749 146 L CB -0.681 41.341 42.059 -0.063 0.000 0.890 146 L HN 0.340 nan 8.230 nan 0.000 0.431 147 E N -0.251 119.885 120.200 -0.106 0.000 2.097 147 E HA -0.325 4.024 4.350 -0.000 0.000 0.196 147 E C 2.087 178.590 176.600 -0.162 0.000 1.000 147 E CA 1.638 57.952 56.400 -0.144 0.000 0.804 147 E CB -0.105 29.482 29.700 -0.189 0.000 0.740 147 E HN 0.519 nan 8.360 nan 0.000 0.454 148 Q N 0.231 119.943 119.800 -0.146 0.000 2.079 148 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 148 Q C 2.006 177.976 176.000 -0.050 0.000 0.974 148 Q CA 1.213 56.947 55.803 -0.116 0.000 0.840 148 Q CB 0.102 28.752 28.738 -0.145 0.000 0.898 148 Q HN 0.306 nan 8.270 nan 0.000 0.430 149 Q N -0.430 119.340 119.800 -0.051 0.000 2.369 149 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 149 Q C 1.253 177.268 176.000 0.026 0.000 0.963 149 Q CA 0.842 56.631 55.803 -0.023 0.000 0.894 149 Q CB 0.283 28.995 28.738 -0.043 0.000 0.965 149 Q HN 0.242 nan 8.270 nan 0.000 0.475 150 E N -0.596 119.655 120.200 0.084 0.000 2.385 150 E HA 0.024 4.374 4.350 -0.000 0.000 0.194 150 E C -0.018 176.687 176.600 0.174 0.000 1.013 150 E CA 0.352 56.834 56.400 0.136 0.000 0.866 150 E CB 0.429 30.242 29.700 0.189 0.000 0.832 150 E HN 0.325 nan 8.360 nan 0.000 0.500 167 P HA 0.277 nan 4.420 nan 0.000 0.268 167 P C -2.093 175.207 177.300 0.001 0.000 1.208 167 P CA -0.774 62.327 63.100 0.002 0.000 0.777 167 P CB 0.184 31.886 31.700 0.003 0.000 0.875 168 P HA -0.215 nan 4.420 nan 0.000 0.209 168 P C 1.420 178.719 177.300 -0.001 0.000 1.167 168 P CA 1.517 64.617 63.100 -0.000 0.000 0.941 168 P CB -0.201 31.499 31.700 -0.000 0.000 0.787 169 L N -2.053 119.169 121.223 -0.001 0.000 2.042 169 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 169 L C 2.498 179.367 176.870 -0.002 0.000 1.076 169 L CA 1.011 55.850 54.840 -0.002 0.000 0.749 169 L CB -1.059 40.999 42.059 -0.001 0.000 0.893 169 L HN 0.018 nan 8.230 nan 0.000 0.432 170 L N 0.275 121.498 121.223 -0.000 0.000 2.083 170 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 170 L C 2.745 179.615 176.870 -0.000 0.000 1.083 170 L CA 1.636 56.476 54.840 0.001 0.000 0.752 170 L CB -0.763 41.298 42.059 0.004 0.000 0.899 170 L HN 0.171 nan 8.230 nan 0.000 0.433 171 R N -0.685 119.815 120.500 -0.000 0.000 2.113 171 R HA -0.218 4.122 4.340 -0.000 0.000 0.244 171 R C 2.127 178.425 176.300 -0.003 0.000 1.142 171 R CA 1.897 57.997 56.100 -0.001 0.000 0.953 171 R CB -0.224 30.076 30.300 -0.001 0.000 0.860 171 R HN 0.403 nan 8.270 nan 0.000 0.438 172 E N 0.123 120.320 120.200 -0.005 0.000 2.047 172 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 172 E C 1.915 178.509 176.600 -0.010 0.000 0.987 172 E CA 1.266 57.661 56.400 -0.007 0.000 0.799 172 E CB -0.343 29.352 29.700 -0.008 0.000 0.752 172 E HN 0.479 nan 8.360 nan 0.000 0.449 173 A N 1.423 124.238 122.820 -0.009 0.000 1.851 173 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 173 A C 2.338 179.916 177.584 -0.010 0.000 1.195 173 A CA 1.699 53.729 52.037 -0.011 0.000 0.622 173 A CB -0.964 18.031 19.000 -0.008 0.000 0.831 173 A HN 0.270 nan 8.150 nan 0.000 0.444 174 L N -0.148 121.072 121.223 -0.005 0.000 2.013 174 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 174 L C 2.622 179.489 176.870 -0.004 0.000 1.073 174 L CA 2.510 57.349 54.840 -0.002 0.000 0.753 174 L CB -0.597 41.464 42.059 0.004 0.000 0.890 174 L HN 0.531 nan 8.230 nan 0.000 0.432 175 Q N -0.795 119.002 119.800 -0.005 0.000 2.181 175 Q HA -0.194 4.146 4.340 -0.000 0.000 0.205 175 Q C 2.207 178.201 176.000 -0.010 0.000 0.980 175 Q CA 1.838 57.637 55.803 -0.007 0.000 0.862 175 Q CB -0.193 28.541 28.738 -0.007 0.000 0.905 175 Q HN 0.627 nan 8.270 nan 0.000 0.429 176 I N -0.294 120.268 120.570 -0.014 0.000 2.761 176 I HA -0.196 3.974 4.170 -0.000 0.000 0.261 176 I C 2.123 178.229 176.117 -0.017 0.000 1.198 176 I CA 0.631 61.920 61.300 -0.018 0.000 1.482 176 I CB -0.084 37.900 38.000 -0.027 0.000 1.100 176 I HN 0.275 nan 8.210 nan 0.000 0.445 177 M N 0.190 119.781 119.600 -0.015 0.000 2.160 177 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 177 M C 1.555 177.847 176.300 -0.013 0.000 1.073 177 M CA 1.580 56.870 55.300 -0.015 0.000 1.142 177 M CB -0.395 32.195 32.600 -0.016 0.000 1.358 177 M HN 0.070 nan 8.290 nan 0.000 0.422 178 D N 0.440 120.836 120.400 -0.008 0.000 2.309 178 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 178 D C 2.101 178.396 176.300 -0.008 0.000 0.968 178 D CA 1.492 55.489 54.000 -0.005 0.000 0.882 178 D CB -0.173 40.626 40.800 -0.000 0.000 0.918 178 D HN 0.374 nan 8.370 nan 0.000 0.503 179 S N -0.671 115.023 115.700 -0.010 0.000 2.362 179 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 179 S C 0.952 175.545 174.600 -0.012 0.000 1.032 179 S CA 0.231 58.425 58.200 -0.011 0.000 0.973 179 S CB 0.072 63.266 63.200 -0.011 0.000 0.849 179 S HN 0.090 nan 8.310 nan 0.000 0.465 180 D N 1.628 122.021 120.400 -0.013 0.000 2.432 180 D HA 0.231 4.871 4.640 -0.000 0.000 0.258 180 D C -0.011 176.278 176.300 -0.019 0.000 1.146 180 D CA -0.351 53.641 54.000 -0.013 0.000 1.015 180 D CB 0.986 41.781 40.800 -0.008 0.000 1.107 180 D HN 0.249 nan 8.370 nan 0.000 0.529 181 D N 0.693 121.078 120.400 -0.025 0.000 2.370 181 D HA 0.150 4.790 4.640 -0.000 0.000 0.230 181 D C 0.963 177.234 176.300 -0.048 0.000 1.143 181 D CA 0.225 54.201 54.000 -0.039 0.000 0.834 181 D CB -0.146 40.624 40.800 -0.049 0.000 0.944 181 D HN 0.651 nan 8.370 nan 0.000 0.504 182 G N 1.423 110.205 108.800 -0.030 0.000 2.179 182 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.260 182 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.260 182 G C 0.750 175.658 174.900 0.014 0.000 0.977 182 G CA 0.454 45.540 45.100 -0.024 0.000 0.641 182 G HN 0.475 nan 8.290 nan 0.000 0.533 183 E N -0.132 120.080 120.200 0.020 0.000 2.072 183 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 183 E C 2.374 179.073 176.600 0.165 0.000 0.982 183 E CA 1.255 57.705 56.400 0.084 0.000 0.803 183 E CB -0.138 29.588 29.700 0.044 0.000 0.755 183 E HN 0.721 nan 8.360 nan 0.000 0.453 184 Q N 0.080 119.937 119.800 0.096 0.000 2.002 184 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 184 Q C 2.283 178.356 176.000 0.121 0.000 0.988 184 Q CA 1.596 57.453 55.803 0.089 0.000 0.843 184 Q CB -0.281 28.477 28.738 0.033 0.000 0.908 184 Q HN 0.331 nan 8.270 nan 0.000 0.420 185 A N 0.607 123.489 122.820 0.103 0.000 1.948 185 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 185 A C 1.864 179.601 177.584 0.255 0.000 1.177 185 A CA 1.508 53.622 52.037 0.128 0.000 0.636 185 A CB -0.827 18.225 19.000 0.086 0.000 0.815 185 A HN 0.489 nan 8.150 nan 0.000 0.449 186 F N 0.537 120.556 119.950 0.114 0.000 2.084 186 F HA -0.097 4.430 4.527 0.000 0.000 0.296 186 F C 1.871 177.828 175.800 0.261 0.000 1.111 186 F CA 1.731 59.837 58.000 0.178 0.000 1.224 186 F CB -0.391 38.608 39.000 -0.002 0.000 0.991 186 F HN 0.131 nan 8.300 nan 0.000 0.471 187 L N -0.399 120.864 121.223 0.067 0.000 2.079 187 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 187 L C 2.498 179.332 176.870 -0.059 0.000 1.081 187 L CA 1.753 56.550 54.840 -0.072 0.000 0.752 187 L CB -1.059 41.049 42.059 0.082 0.000 0.896 187 L HN 0.272 nan 8.230 nan 0.000 0.433 188 H N -0.000 119.037 119.070 -0.055 0.000 2.256 188 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 188 H C 2.178 177.430 175.328 -0.126 0.000 1.071 188 H CA 1.883 57.892 56.048 -0.065 0.000 1.280 188 H CB -0.455 29.295 29.762 -0.020 0.000 1.370 188 H HN 0.200 nan 8.280 nan 0.000 0.490 189 G N 0.458 109.287 108.800 0.049 0.000 2.469 189 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 189 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 189 G C 1.710 176.294 174.900 -0.527 0.000 1.136 189 G CA 1.066 46.048 45.100 -0.197 0.000 0.759 189 G HN 0.396 nan 8.290 nan 0.000 0.562 190 L N 0.578 121.545 121.223 -0.426 0.000 2.012 190 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 190 L C 2.666 179.328 176.870 -0.346 0.000 1.073 190 L CA 1.981 56.553 54.840 -0.447 0.000 0.748 190 L CB -0.475 41.271 42.059 -0.522 0.000 0.891 190 L HN 0.127 nan 8.230 nan 0.000 0.431 191 E N -0.424 119.597 120.200 -0.298 0.000 2.077 191 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 191 E C 2.249 178.681 176.600 -0.281 0.000 0.989 191 E CA 1.479 57.724 56.400 -0.259 0.000 0.800 191 E CB -0.449 29.098 29.700 -0.255 0.000 0.746 191 E HN 0.524 nan 8.360 nan 0.000 0.452 192 S N 1.245 116.746 115.700 -0.332 0.000 2.383 192 S HA -0.156 4.313 4.470 -0.000 0.000 0.229 192 S C 1.975 176.367 174.600 -0.346 0.000 1.030 192 S CA 0.786 58.804 58.200 -0.302 0.000 1.002 192 S CB -0.254 62.776 63.200 -0.283 0.000 0.829 192 S HN 0.107 nan 8.310 nan 0.000 0.467 193 L N 1.876 122.827 121.223 -0.453 0.000 1.976 193 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 193 L C 2.027 178.439 176.870 -0.763 0.000 1.071 193 L CA 1.576 56.032 54.840 -0.640 0.000 0.746 193 L CB -0.578 41.112 42.059 -0.615 0.000 0.890 193 L HN 0.264 nan 8.230 nan 0.000 0.432 194 I N -0.872 119.473 120.570 -0.375 0.000 2.151 194 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 194 I C 2.674 178.826 176.117 0.058 0.000 1.080 194 I CA 1.509 62.798 61.300 -0.019 0.000 1.339 194 I CB -0.451 37.556 38.000 0.013 0.000 1.039 194 I HN 0.296 nan 8.210 nan 0.000 0.409 195 R N 1.795 122.250 120.500 -0.075 0.000 2.083 195 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 195 R C 2.200 178.512 176.300 0.021 0.000 1.137 195 R CA 1.965 58.054 56.100 -0.018 0.000 0.951 195 R CB -1.426 28.823 30.300 -0.085 0.000 0.851 195 R HN 0.380 nan 8.270 nan 0.000 0.434 196 G N -0.866 107.862 108.800 -0.120 0.000 2.462 196 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 196 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 196 G C 1.026 175.999 174.900 0.122 0.000 1.121 196 G CA 0.806 45.859 45.100 -0.079 0.000 0.758 196 G HN 0.302 nan 8.290 nan 0.000 0.559 197 F N 1.005 121.078 119.950 0.205 0.000 2.163 197 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 197 F C 2.616 178.622 175.800 0.343 0.000 1.094 197 F CA 0.594 58.755 58.000 0.269 0.000 1.290 197 F CB -0.857 38.326 39.000 0.305 0.000 1.017 197 F HN 0.246 nan 8.300 nan 0.000 0.483 198 E N 0.265 120.869 120.200 0.673 0.000 2.038 198 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 198 E C 2.242 179.005 176.600 0.272 0.000 1.000 198 E CA 1.787 58.508 56.400 0.535 0.000 0.803 198 E CB -0.542 29.383 29.700 0.375 0.000 0.750 198 E HN 0.139 nan 8.360 nan 0.000 0.448 199 V N 1.226 121.259 119.914 0.198 0.000 2.828 199 V HA -0.260 3.860 4.120 -0.000 0.000 0.260 199 V C 2.222 178.385 176.094 0.116 0.000 1.101 199 V CA 1.911 64.283 62.300 0.120 0.000 1.123 199 V CB -0.509 31.363 31.823 0.082 0.000 0.704 199 V HN 0.237 nan 8.190 nan 0.000 0.493 200 Q N -0.278 119.620 119.800 0.163 0.000 2.304 200 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 200 Q C 1.869 177.911 176.000 0.069 0.000 0.936 200 Q CA 1.049 56.933 55.803 0.135 0.000 0.878 200 Q CB -0.362 28.502 28.738 0.209 0.000 0.983 200 Q HN 0.428 nan 8.270 nan 0.000 0.516 201 L N 0.477 121.727 121.223 0.045 0.000 2.042 201 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 201 L C 1.881 178.694 176.870 -0.096 0.000 1.076 201 L CA 2.434 57.178 54.840 -0.160 0.000 0.749 201 L CB -1.006 40.803 42.059 -0.416 0.000 0.893 201 L HN 0.284 nan 8.230 nan 0.000 0.432 202 T N -0.235 114.316 114.554 -0.006 0.000 2.915 202 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 202 T C 1.916 176.615 174.700 -0.002 0.000 1.071 202 T CA 0.998 63.100 62.100 0.003 0.000 1.132 202 T CB -0.430 68.461 68.868 0.039 0.000 0.878 202 T HN 0.527 nan 8.240 nan 0.000 0.479 203 A N 1.013 123.839 122.820 0.010 0.000 1.865 203 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 203 A C 1.690 179.270 177.584 -0.006 0.000 1.191 203 A CA 1.637 53.679 52.037 0.010 0.000 0.623 203 A CB -0.577 18.438 19.000 0.025 0.000 0.826 203 A HN 0.512 nan 8.150 nan 0.000 0.444 204 L N -4.141 117.070 121.223 -0.020 0.000 4.065 204 L HA -0.318 4.022 4.340 -0.000 0.000 0.053 204 L C 1.082 177.942 176.870 -0.017 0.000 4.034 204 L CA 1.763 56.585 54.840 -0.030 0.000 0.961 204 L CB -0.971 41.067 42.059 -0.035 0.000 3.355 204 L HN 0.412 nan 8.230 nan 0.000 0.893 205 L N -0.395 120.820 121.223 -0.013 0.000 3.267 205 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 205 L C 0.221 177.090 176.870 -0.002 0.000 1.260 205 L CA -0.196 54.640 54.840 -0.008 0.000 1.034 205 L CB 0.839 42.892 42.059 -0.011 0.000 1.413 205 L HN 0.347 nan 8.230 nan 0.000 0.594 206 Q N 0.142 119.943 119.800 0.001 0.000 2.194 206 Q HA 0.460 4.800 4.340 -0.000 0.000 0.245 206 Q C -0.452 175.553 176.000 0.009 0.000 0.993 206 Q CA -0.917 54.888 55.803 0.004 0.000 0.930 206 Q CB 2.221 30.961 28.738 0.004 0.000 1.238 206 Q HN 0.002 nan 8.270 nan 0.000 0.486 207 I N 1.806 122.382 120.570 0.010 0.000 2.312 207 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 207 I C 0.013 176.140 176.117 0.016 0.000 1.031 207 I CA 0.003 61.311 61.300 0.013 0.000 1.293 207 I CB 0.342 38.349 38.000 0.011 0.000 1.403 207 I HN 0.359 nan 8.210 nan 0.000 0.484 208 V N 0.000 119.926 119.914 0.021 0.000 2.409 208 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 208 V CA 0.000 62.315 62.300 0.024 0.000 1.235 208 V CB 0.000 31.843 31.823 0.033 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556