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 1dun_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLAYQGTQIK EKRDEDAGFD LCVPYDIMIP VSDTKIIPTD VKIQVPPNSF DATA SEQUENCE GWVTGKSSMA KQGLLINGGI IDEGYTGEIQ VICTNIGKSN IKLIEGQKFA DATA SEQUENCE QLIILQHHSN SRQPWDENKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 L N 1.660 122.941 121.223 0.096 0.000 2.765 2 L HA 1.118 5.462 4.340 0.007 0.000 0.263 2 L C -1.796 175.111 176.870 0.061 0.000 1.068 2 L CA -0.682 54.208 54.840 0.083 0.000 0.903 2 L CB 1.657 43.776 42.059 0.101 0.000 1.512 2 L HN 0.924 nan 8.230 nan 0.000 0.404 3 A N 0.418 123.260 122.820 0.037 0.000 2.380 3 A HA 0.938 5.262 4.320 0.007 0.000 0.315 3 A C -1.610 175.983 177.584 0.015 0.000 1.101 3 A CA -0.423 51.589 52.037 -0.042 0.000 0.771 3 A CB 1.482 20.453 19.000 -0.049 0.000 1.287 3 A HN 1.160 nan 8.150 nan 0.000 0.436 4 Y N -1.382 118.858 120.300 -0.100 0.000 2.581 4 Y HA 0.740 5.295 4.550 0.008 0.000 0.337 4 Y C -0.763 175.084 175.900 -0.089 0.000 1.108 4 Y CA -0.922 57.102 58.100 -0.126 0.000 1.033 4 Y CB 0.953 39.269 38.460 -0.240 0.000 1.318 4 Y HN 0.669 nan 8.280 nan 0.000 0.459 5 Q N 1.264 121.134 119.800 0.117 0.000 2.458 5 Q HA 0.801 5.145 4.340 0.007 0.000 0.282 5 Q C -0.859 175.212 176.000 0.118 0.000 1.106 5 Q CA -1.071 54.777 55.803 0.075 0.000 0.814 5 Q CB 3.032 31.782 28.738 0.020 0.000 1.425 5 Q HN 1.355 nan 8.270 nan 0.000 0.437 6 G N -0.437 108.417 108.800 0.090 0.000 2.375 6 G HA2 -0.081 3.883 3.960 0.007 0.000 0.663 6 G HA3 -0.081 3.883 3.960 0.007 0.000 0.663 6 G C 0.085 175.028 174.900 0.072 0.000 1.391 6 G CA -0.121 45.021 45.100 0.069 0.000 0.949 6 G HN 0.593 nan 8.290 nan 0.000 0.646 7 T N -2.529 112.057 114.554 0.054 0.000 3.057 7 T HA 0.147 4.501 4.350 0.007 0.000 0.254 7 T C 1.417 176.144 174.700 0.046 0.000 1.094 7 T CA 1.409 63.539 62.100 0.051 0.000 1.088 7 T CB 0.201 69.094 68.868 0.042 0.000 0.934 7 T HN 0.498 nan 8.240 nan 0.000 0.497 8 Q N 0.668 120.493 119.800 0.042 0.000 2.217 8 Q HA 0.484 4.828 4.340 0.007 0.000 0.226 8 Q C -0.457 175.558 176.000 0.024 0.000 0.875 8 Q CA -0.211 55.618 55.803 0.044 0.000 0.974 8 Q CB 0.221 28.993 28.738 0.056 0.000 1.079 8 Q HN 0.615 nan 8.270 nan 0.000 0.463 9 I N 0.307 120.876 120.570 -0.002 0.000 2.466 9 I HA 0.364 4.538 4.170 0.007 0.000 0.289 9 I C -1.107 174.995 176.117 -0.025 0.000 1.026 9 I CA -0.967 60.292 61.300 -0.069 0.000 1.078 9 I CB 1.377 39.237 38.000 -0.234 0.000 1.249 9 I HN -0.196 nan 8.210 nan 0.000 0.429 10 K N 5.955 126.365 120.400 0.016 0.000 2.118 10 K HA 0.292 4.616 4.320 0.007 0.000 0.267 10 K C -0.274 176.403 176.600 0.130 0.000 0.991 10 K CA -0.372 55.953 56.287 0.062 0.000 0.916 10 K CB 0.859 33.384 32.500 0.042 0.000 1.041 10 K HN 0.449 nan 8.250 nan 0.000 0.455 11 E N 2.560 122.849 120.200 0.150 0.000 2.467 11 E HA -0.078 4.276 4.350 0.007 0.000 0.264 11 E C -0.401 176.248 176.600 0.082 0.000 1.020 11 E CA 0.640 57.152 56.400 0.187 0.000 0.945 11 E CB 0.336 30.122 29.700 0.144 0.000 0.942 11 E HN 0.622 nan 8.360 nan 0.000 0.449 12 K N 1.318 121.715 120.400 -0.004 0.000 2.352 12 K HA 0.601 4.925 4.320 0.007 0.000 0.240 12 K C 0.054 176.581 176.600 -0.121 0.000 1.017 12 K CA -0.951 55.241 56.287 -0.158 0.000 0.851 12 K CB 1.778 33.993 32.500 -0.476 0.000 1.261 12 K HN 0.149 nan 8.250 nan 0.000 0.451 13 R N 0.201 120.628 120.500 -0.120 0.000 2.543 13 R HA 0.090 4.435 4.340 0.007 0.000 0.268 13 R C 0.176 176.408 176.300 -0.114 0.000 1.067 13 R CA -0.617 55.430 56.100 -0.088 0.000 1.142 13 R CB 0.427 30.685 30.300 -0.070 0.000 1.110 13 R HN 0.701 nan 8.270 nan 0.000 0.549 14 D N 1.279 121.631 120.400 -0.079 0.000 2.269 14 D HA -0.125 4.520 4.640 0.007 0.000 0.208 14 D C 1.095 177.346 176.300 -0.081 0.000 0.963 14 D CA 1.200 55.154 54.000 -0.077 0.000 0.864 14 D CB 0.264 41.037 40.800 -0.045 0.000 0.936 14 D HN 0.553 nan 8.370 nan 0.000 0.505 15 E N 0.746 120.901 120.200 -0.075 0.000 2.465 15 E HA 0.025 4.380 4.350 0.007 0.000 0.195 15 E C -0.450 176.101 176.600 -0.082 0.000 1.028 15 E CA -0.110 56.250 56.400 -0.066 0.000 0.899 15 E CB 0.176 29.847 29.700 -0.048 0.000 1.032 15 E HN 0.052 nan 8.360 nan 0.000 0.468 16 D N 1.087 121.418 120.400 -0.114 0.000 2.253 16 D HA 0.313 4.957 4.640 0.007 0.000 0.249 16 D C 0.621 176.824 176.300 -0.163 0.000 1.049 16 D CA -0.072 53.846 54.000 -0.137 0.000 0.929 16 D CB 1.878 42.575 40.800 -0.173 0.000 1.176 16 D HN 0.111 nan 8.370 nan 0.000 0.437 17 A N 1.121 123.854 122.820 -0.145 0.000 2.072 17 A HA 0.368 4.692 4.320 0.007 0.000 0.216 17 A C 0.984 178.461 177.584 -0.179 0.000 1.156 17 A CA 1.034 52.992 52.037 -0.131 0.000 0.701 17 A CB 0.079 19.022 19.000 -0.095 0.000 0.816 17 A HN 0.526 nan 8.150 nan 0.000 0.458 18 G N -2.112 106.549 108.800 -0.232 0.000 2.694 18 G HA2 0.533 4.497 3.960 0.007 0.000 0.290 18 G HA3 0.533 4.497 3.960 0.007 0.000 0.290 18 G C -1.169 173.532 174.900 -0.331 0.000 1.386 18 G CA -0.751 44.211 45.100 -0.231 0.000 0.872 18 G HN 0.008 nan 8.290 nan 0.000 0.475 19 F N 0.669 120.520 119.950 -0.165 0.000 2.394 19 F HA 0.332 4.863 4.527 0.007 0.000 0.340 19 F C 0.465 176.156 175.800 -0.182 0.000 1.105 19 F CA -0.488 57.403 58.000 -0.183 0.000 1.124 19 F CB 1.453 40.297 39.000 -0.261 0.000 1.145 19 F HN 0.131 nan 8.300 nan 0.000 0.505 20 D N 3.206 123.607 120.400 0.002 0.000 2.345 20 D HA 0.329 4.973 4.640 0.007 0.000 0.247 20 D C -0.190 176.081 176.300 -0.049 0.000 1.108 20 D CA 0.091 54.059 54.000 -0.053 0.000 0.894 20 D CB 1.146 41.924 40.800 -0.037 0.000 1.203 20 D HN 0.288 nan 8.370 nan 0.000 0.430 21 L N 1.369 122.520 121.223 -0.119 0.000 2.331 21 L HA 0.477 4.821 4.340 0.007 0.000 0.275 21 L C -0.249 176.668 176.870 0.079 0.000 1.022 21 L CA -0.837 53.958 54.840 -0.075 0.000 0.812 21 L CB 1.782 43.714 42.059 -0.212 0.000 1.257 21 L HN 0.268 nan 8.230 nan 0.000 0.435 22 C N 1.415 120.831 119.300 0.194 0.000 2.456 22 C HA 0.476 4.941 4.460 0.007 0.000 0.325 22 C C 0.406 175.514 174.990 0.197 0.000 1.217 22 C CA -0.800 58.354 59.018 0.226 0.000 1.687 22 C CB 1.774 29.568 27.740 0.090 0.000 2.270 22 C HN 0.463 nan 8.230 nan 0.000 0.499 23 V N 5.784 125.698 119.914 0.001 0.000 2.585 23 V HA 0.089 4.214 4.120 0.007 0.000 0.296 23 V C -0.757 175.176 176.094 -0.268 0.000 1.035 23 V CA -0.238 61.842 62.300 -0.367 0.000 1.084 23 V CB 0.950 32.548 31.823 -0.375 0.000 0.953 23 V HN 0.822 nan 8.190 nan 0.000 0.483 24 P HA -0.025 nan 4.420 nan 0.000 0.220 24 P C -0.433 176.744 177.300 -0.204 0.000 1.152 24 P CA 1.318 64.235 63.100 -0.305 0.000 0.812 24 P CB 0.293 31.748 31.700 -0.409 0.000 0.792 25 Y N -3.242 117.016 120.300 -0.070 0.000 2.689 25 Y HA 0.545 5.098 4.550 0.006 0.000 0.333 25 Y C -0.741 175.118 175.900 -0.068 0.000 1.208 25 Y CA -2.072 55.996 58.100 -0.053 0.000 1.055 25 Y CB -0.624 37.812 38.460 -0.041 0.000 1.304 25 Y HN -0.383 nan 8.280 nan 0.000 0.455 26 D N 1.439 121.942 120.400 0.172 0.000 2.455 26 D HA 0.424 5.068 4.640 0.007 0.000 0.241 26 D C -0.575 175.801 176.300 0.126 0.000 1.138 26 D CA 0.989 55.038 54.000 0.082 0.000 0.877 26 D CB 0.698 41.534 40.800 0.060 0.000 1.187 26 D HN 0.577 nan 8.370 nan 0.000 0.451 27 I N 1.847 122.434 120.570 0.029 0.000 2.752 27 I HA 0.200 4.374 4.170 0.007 0.000 0.295 27 I C -0.679 175.438 176.117 0.001 0.000 1.219 27 I CA -0.807 60.515 61.300 0.038 0.000 1.030 27 I CB 1.919 39.896 38.000 -0.038 0.000 1.259 27 I HN 0.000 nan 8.210 nan 0.000 0.423 28 M N 6.110 125.717 119.600 0.011 0.000 2.404 28 M HA 0.568 5.052 4.480 0.007 0.000 0.338 28 M C -0.724 175.578 176.300 0.002 0.000 1.150 28 M CA -0.427 54.875 55.300 0.003 0.000 1.016 28 M CB 1.612 34.216 32.600 0.007 0.000 1.672 28 M HN 0.330 nan 8.290 nan 0.000 0.448 29 I N 3.957 124.527 120.570 0.000 0.000 2.466 29 I HA 0.322 4.496 4.170 0.007 0.000 0.279 29 I C -2.347 173.774 176.117 0.007 0.000 1.033 29 I CA -1.757 59.546 61.300 0.004 0.000 1.123 29 I CB 1.813 39.815 38.000 0.004 0.000 1.237 29 I HN 0.239 nan 8.210 nan 0.000 0.460 30 P HA 0.063 nan 4.420 nan 0.000 0.271 30 P C -0.112 177.193 177.300 0.009 0.000 1.233 30 P CA -0.258 62.847 63.100 0.008 0.000 0.789 30 P CB 0.645 32.349 31.700 0.008 0.000 0.951 31 V N 1.834 121.753 119.914 0.009 0.000 2.673 31 V HA 0.057 4.182 4.120 0.007 0.000 0.303 31 V C 1.145 177.245 176.094 0.010 0.000 1.046 31 V CA 1.943 64.249 62.300 0.010 0.000 1.126 31 V CB -0.049 31.779 31.823 0.009 0.000 0.934 31 V HN 1.023 nan 8.190 nan 0.000 0.487 32 S N 1.488 117.195 115.700 0.012 0.000 2.596 32 S HA -0.172 4.302 4.470 0.007 0.000 0.260 32 S C -0.023 174.585 174.600 0.014 0.000 1.282 32 S CA 0.891 59.098 58.200 0.012 0.000 1.357 32 S CB -1.771 61.436 63.200 0.011 0.000 1.674 32 S HN 0.749 nan 8.310 nan 0.000 0.641 33 D N 1.820 122.229 120.400 0.014 0.000 2.312 33 D HA 0.706 5.350 4.640 0.007 0.000 0.248 33 D C 0.160 176.471 176.300 0.018 0.000 1.086 33 D CA 0.499 54.508 54.000 0.015 0.000 0.948 33 D CB 1.468 42.276 40.800 0.013 0.000 1.162 33 D HN 0.344 nan 8.370 nan 0.000 0.446 34 T N 1.578 116.144 114.554 0.020 0.000 2.863 34 T HA 0.485 4.840 4.350 0.007 0.000 0.285 34 T C -0.266 174.449 174.700 0.024 0.000 1.009 34 T CA -0.823 61.291 62.100 0.024 0.000 0.989 34 T CB 1.534 70.417 68.868 0.024 0.000 1.004 34 T HN 0.039 nan 8.240 nan 0.000 0.455 35 K N 2.089 122.505 120.400 0.027 0.000 2.435 35 K HA 0.553 4.877 4.320 0.007 0.000 0.251 35 K C -1.027 175.593 176.600 0.033 0.000 0.954 35 K CA -0.699 55.603 56.287 0.026 0.000 0.820 35 K CB 2.724 35.233 32.500 0.014 0.000 1.292 35 K HN 0.509 nan 8.250 nan 0.000 0.436 36 I N 3.701 124.292 120.570 0.036 0.000 2.328 36 I HA 0.332 4.507 4.170 0.007 0.000 0.287 36 I C -0.014 176.124 176.117 0.035 0.000 1.012 36 I CA -0.618 60.709 61.300 0.045 0.000 1.195 36 I CB 0.777 38.806 38.000 0.048 0.000 1.350 36 I HN 0.306 nan 8.210 nan 0.000 0.464 37 I N 8.995 129.581 120.570 0.026 0.000 2.331 37 I HA 0.315 4.489 4.170 0.007 0.000 0.292 37 I C -2.046 174.076 176.117 0.008 0.000 0.998 37 I CA -1.777 59.487 61.300 -0.060 0.000 1.267 37 I CB 1.247 39.123 38.000 -0.207 0.000 1.386 37 I HN 0.288 nan 8.210 nan 0.000 0.476 38 P HA 0.260 nan 4.420 nan 0.000 0.284 38 P C -0.722 176.593 177.300 0.026 0.000 1.258 38 P CA -0.205 62.919 63.100 0.040 0.000 0.824 38 P CB 1.760 33.503 31.700 0.072 0.000 1.038 39 T N -2.380 112.216 114.554 0.070 0.000 2.887 39 T HA 0.401 4.756 4.350 0.007 0.000 0.292 39 T C 0.164 174.905 174.700 0.067 0.000 1.087 39 T CA -0.591 61.550 62.100 0.069 0.000 1.009 39 T CB 1.186 70.111 68.868 0.094 0.000 1.203 39 T HN 0.370 nan 8.240 nan 0.000 0.518 40 D N 0.050 120.484 120.400 0.057 0.000 2.368 40 D HA 0.173 4.817 4.640 0.007 0.000 0.218 40 D C 0.227 176.558 176.300 0.051 0.000 1.112 40 D CA -0.291 53.741 54.000 0.053 0.000 0.834 40 D CB -0.364 40.464 40.800 0.046 0.000 0.953 40 D HN 0.365 nan 8.370 nan 0.000 0.505 41 V N 0.708 120.655 119.914 0.055 0.000 2.488 41 V HA 0.219 4.344 4.120 0.007 0.000 0.277 41 V C 0.427 176.556 176.094 0.059 0.000 1.046 41 V CA -0.242 62.085 62.300 0.045 0.000 0.986 41 V CB 0.810 32.641 31.823 0.012 0.000 0.989 41 V HN -0.000 nan 8.190 nan 0.000 0.475 42 K N 5.454 125.886 120.400 0.053 0.000 2.316 42 K HA 0.774 5.099 4.320 0.007 0.000 0.251 42 K C -0.748 175.885 176.600 0.056 0.000 0.934 42 K CA -0.623 55.693 56.287 0.048 0.000 0.802 42 K CB 2.456 34.964 32.500 0.013 0.000 1.171 42 K HN 0.735 nan 8.250 nan 0.000 0.426 43 I N -1.774 118.834 120.570 0.063 0.000 3.042 43 I HA 0.476 4.651 4.170 0.007 0.000 0.310 43 I C -1.328 174.822 176.117 0.054 0.000 1.117 43 I CA -1.053 60.285 61.300 0.063 0.000 1.003 43 I CB 2.307 40.340 38.000 0.054 0.000 1.228 43 I HN 0.463 nan 8.210 nan 0.000 0.443 44 Q N 2.858 122.686 119.800 0.047 0.000 2.304 44 Q HA 0.637 4.981 4.340 0.007 0.000 0.270 44 Q C -1.098 174.931 176.000 0.048 0.000 1.035 44 Q CA -0.881 54.946 55.803 0.040 0.000 0.781 44 Q CB 3.240 31.989 28.738 0.017 0.000 1.261 44 Q HN 0.686 nan 8.270 nan 0.000 0.444 45 V N -0.544 119.406 119.914 0.059 0.000 2.919 45 V HA 0.752 4.877 4.120 0.007 0.000 0.316 45 V C -2.565 173.555 176.094 0.043 0.000 1.077 45 V CA -2.429 59.904 62.300 0.055 0.000 0.977 45 V CB 1.135 32.999 31.823 0.069 0.000 1.039 45 V HN 0.584 nan 8.190 nan 0.000 0.441 46 P HA 0.415 nan 4.420 nan 0.000 0.274 46 P C -2.867 174.439 177.300 0.009 0.000 1.256 46 P CA -1.845 61.264 63.100 0.014 0.000 0.795 46 P CB -0.678 31.023 31.700 0.003 0.000 1.038 47 P HA -0.022 nan 4.420 nan 0.000 0.264 47 P C -0.243 177.014 177.300 -0.073 0.000 1.183 47 P CA 0.756 63.850 63.100 -0.010 0.000 0.763 47 P CB -0.482 31.212 31.700 -0.011 0.000 0.807 48 N N -1.121 117.514 118.700 -0.108 0.000 2.776 48 N HA -0.134 4.610 4.740 0.007 0.000 0.250 48 N C -0.543 174.676 175.510 -0.484 0.000 1.112 48 N CA 0.423 53.195 53.050 -0.463 0.000 0.733 48 N CB -1.122 37.102 38.487 -0.439 0.000 1.097 48 N HN 0.299 nan 8.380 nan 0.000 0.558 49 S N -0.444 115.198 115.700 -0.096 0.000 2.671 49 S HA 0.921 5.395 4.470 0.007 0.000 0.299 49 S C -0.789 173.986 174.600 0.292 0.000 1.116 49 S CA -0.733 57.492 58.200 0.042 0.000 0.912 49 S CB 1.747 64.942 63.200 -0.009 0.000 1.130 49 S HN 0.355 nan 8.310 nan 0.000 0.501 50 F N -1.628 118.387 119.950 0.109 0.000 2.693 50 F HA 0.821 5.352 4.527 0.006 0.000 0.309 50 F C -0.225 175.652 175.800 0.128 0.000 1.129 50 F CA -1.199 56.877 58.000 0.127 0.000 0.948 50 F CB 0.528 39.608 39.000 0.132 0.000 1.315 50 F HN 0.658 nan 8.300 nan 0.000 0.447 51 G N 0.215 109.134 108.800 0.199 0.000 2.389 51 G HA2 0.435 4.399 3.960 0.007 0.000 0.317 51 G HA3 0.435 4.399 3.960 0.007 0.000 0.317 51 G C -2.549 172.536 174.900 0.309 0.000 1.137 51 G CA -0.593 44.581 45.100 0.123 0.000 0.870 51 G HN 0.895 nan 8.290 nan 0.000 0.496 52 W N 3.324 124.624 121.300 0.000 0.000 2.554 52 W HA 0.545 5.207 4.660 0.005 0.000 0.324 52 W C -1.253 175.274 176.519 0.014 0.000 1.018 52 W CA -1.523 55.870 57.345 0.080 0.000 1.243 52 W CB 1.398 30.898 29.460 0.067 0.000 1.345 52 W HN 0.341 nan 8.180 nan 0.000 0.441 53 V N 6.987 126.950 119.914 0.082 0.000 2.406 53 V HA 0.551 4.675 4.120 0.007 0.000 0.272 53 V C 0.338 176.242 176.094 -0.318 0.000 1.043 53 V CA 0.116 62.326 62.300 -0.149 0.000 0.915 53 V CB 0.594 32.375 31.823 -0.070 0.000 0.988 53 V HN 0.601 nan 8.190 nan 0.000 0.466 54 T N 3.209 117.455 114.554 -0.513 0.000 2.696 54 T HA 0.697 5.052 4.350 0.007 0.000 0.291 54 T C 0.055 174.526 174.700 -0.382 0.000 1.095 54 T CA 0.152 61.928 62.100 -0.540 0.000 1.026 54 T CB 1.805 69.966 68.868 -1.179 0.000 1.390 54 T HN 0.852 nan 8.240 nan 0.000 0.513 55 G N 0.995 109.623 108.800 -0.286 0.000 2.451 55 G HA2 0.593 4.557 3.960 0.007 0.000 0.303 55 G HA3 0.593 4.557 3.960 0.007 0.000 0.303 55 G C -0.988 173.798 174.900 -0.189 0.000 1.166 55 G CA -0.474 44.507 45.100 -0.198 0.000 0.884 55 G HN 0.726 nan 8.290 nan 0.000 0.514 56 K N 0.669 120.984 120.400 -0.143 0.000 2.130 56 K HA 0.277 4.601 4.320 0.007 0.000 0.268 56 K C 1.129 177.686 176.600 -0.071 0.000 0.983 56 K CA -0.497 55.723 56.287 -0.111 0.000 0.893 56 K CB 1.720 34.165 32.500 -0.092 0.000 1.066 56 K HN 0.381 nan 8.250 nan 0.000 0.450 57 S N 0.712 116.376 115.700 -0.059 0.000 2.370 57 S HA -0.188 4.286 4.470 0.007 0.000 0.226 57 S C 1.961 176.546 174.600 -0.025 0.000 1.033 57 S CA 1.901 60.078 58.200 -0.038 0.000 1.011 57 S CB -0.206 62.974 63.200 -0.033 0.000 0.852 57 S HN 0.822 nan 8.310 nan 0.000 0.457 58 S N 1.370 117.056 115.700 -0.024 0.000 2.400 58 S HA -0.041 4.434 4.470 0.007 0.000 0.232 58 S C 1.672 176.270 174.600 -0.003 0.000 1.025 58 S CA 1.047 59.240 58.200 -0.012 0.000 0.993 58 S CB -0.337 62.857 63.200 -0.010 0.000 0.808 58 S HN 0.308 nan 8.310 nan 0.000 0.478 59 M N 0.951 120.549 119.600 -0.003 0.000 2.501 59 M HA 0.401 4.885 4.480 0.007 0.000 0.261 59 M C 2.463 178.768 176.300 0.008 0.000 1.129 59 M CA 0.796 56.104 55.300 0.013 0.000 1.126 59 M CB -1.410 31.208 32.600 0.030 0.000 1.359 59 M HN 0.511 nan 8.290 nan 0.000 0.471 60 A N 1.128 123.944 122.820 -0.005 0.000 1.930 60 A HA -0.123 4.201 4.320 0.007 0.000 0.217 60 A C 2.159 179.744 177.584 0.002 0.000 1.175 60 A CA 1.266 53.302 52.037 -0.003 0.000 0.627 60 A CB -0.417 18.575 19.000 -0.014 0.000 0.815 60 A HN 0.462 nan 8.150 nan 0.000 0.443 61 K N -0.234 120.165 120.400 -0.001 0.000 2.362 61 K HA -0.127 4.198 4.320 0.007 0.000 0.200 61 K C 1.528 178.131 176.600 0.005 0.000 1.046 61 K CA 1.250 57.538 56.287 0.002 0.000 0.952 61 K CB -0.117 32.383 32.500 -0.000 0.000 0.753 61 K HN 0.630 nan 8.250 nan 0.000 0.466 62 Q N -0.517 119.288 119.800 0.007 0.000 2.360 62 Q HA 0.077 4.422 4.340 0.007 0.000 0.202 62 Q C 0.708 176.715 176.000 0.012 0.000 0.915 62 Q CA 0.387 56.196 55.803 0.010 0.000 0.943 62 Q CB 0.907 29.653 28.738 0.012 0.000 1.064 62 Q HN 0.507 nan 8.270 nan 0.000 0.511 63 G N 1.190 109.998 108.800 0.013 0.000 2.163 63 G HA2 -0.220 3.744 3.960 0.007 0.000 0.213 63 G HA3 -0.220 3.744 3.960 0.007 0.000 0.213 63 G C -0.341 174.572 174.900 0.021 0.000 0.991 63 G CA -0.372 44.737 45.100 0.015 0.000 0.653 63 G HN 0.251 nan 8.290 nan 0.000 0.518 64 L N 1.353 122.591 121.223 0.025 0.000 2.369 64 L HA 0.760 5.104 4.340 0.007 0.000 0.279 64 L C 0.123 177.012 176.870 0.032 0.000 1.108 64 L CA -0.724 54.138 54.840 0.037 0.000 0.852 64 L CB 0.902 42.993 42.059 0.054 0.000 1.169 64 L HN 0.275 nan 8.230 nan 0.000 0.452 65 L N 6.571 127.816 121.223 0.035 0.000 2.322 65 L HA 0.574 4.919 4.340 0.007 0.000 0.281 65 L C -0.785 176.109 176.870 0.039 0.000 1.014 65 L CA -0.242 54.617 54.840 0.032 0.000 0.815 65 L CB 1.268 43.346 42.059 0.032 0.000 1.247 65 L HN 0.409 nan 8.230 nan 0.000 0.421 66 I N 4.399 124.985 120.570 0.027 0.000 2.353 66 I HA 0.382 4.557 4.170 0.007 0.000 0.293 66 I C -0.186 175.962 176.117 0.051 0.000 0.992 66 I CA -0.328 60.990 61.300 0.031 0.000 1.268 66 I CB 1.251 39.238 38.000 -0.021 0.000 1.387 66 I HN 0.667 nan 8.210 nan 0.000 0.478 67 N N 3.068 121.802 118.700 0.056 0.000 2.240 67 N HA 0.714 5.458 4.740 0.007 0.000 0.302 67 N C 0.125 175.673 175.510 0.063 0.000 1.106 67 N CA 0.744 53.833 53.050 0.064 0.000 0.778 67 N CB 2.303 40.818 38.487 0.047 0.000 1.431 67 N HN 0.885 nan 8.380 nan 0.000 0.479 68 G N 1.558 110.399 108.800 0.069 0.000 2.554 68 G HA2 0.114 4.079 3.960 0.007 0.000 0.253 68 G HA3 0.114 4.079 3.960 0.007 0.000 0.253 68 G C 0.602 175.567 174.900 0.109 0.000 1.172 68 G CA 0.574 45.706 45.100 0.053 0.000 0.950 68 G HN 1.771 nan 8.290 nan 0.000 0.557 69 G N -1.319 107.534 108.800 0.087 0.000 2.176 69 G HA2 -0.088 3.876 3.960 0.007 0.000 0.253 69 G HA3 -0.088 3.876 3.960 0.007 0.000 0.253 69 G C 0.402 175.438 174.900 0.225 0.000 0.979 69 G CA 0.785 45.974 45.100 0.147 0.000 0.641 69 G HN 1.556 nan 8.290 nan 0.000 0.530 70 I N 1.902 122.556 120.570 0.139 0.000 2.352 70 I HA 0.324 4.499 4.170 0.007 0.000 0.290 70 I C 0.206 176.372 176.117 0.083 0.000 1.036 70 I CA -0.870 60.518 61.300 0.147 0.000 1.336 70 I CB 0.898 38.884 38.000 -0.025 0.000 1.407 70 I HN -0.083 nan 8.210 nan 0.000 0.497 71 I N 6.075 126.753 120.570 0.180 0.000 2.337 71 I HA 0.236 4.410 4.170 0.007 0.000 0.285 71 I C 0.608 176.840 176.117 0.191 0.000 1.041 71 I CA -0.679 60.678 61.300 0.095 0.000 1.199 71 I CB 0.402 38.481 38.000 0.132 0.000 1.370 71 I HN 0.443 nan 8.210 nan 0.000 0.470 72 D N 4.656 125.135 120.400 0.132 0.000 2.354 72 D HA -0.058 4.586 4.640 0.007 0.000 0.238 72 D C 1.104 177.533 176.300 0.215 0.000 1.250 72 D CA -0.015 54.081 54.000 0.158 0.000 0.911 72 D CB 1.636 42.490 40.800 0.091 0.000 1.163 72 D HN 0.547 nan 8.370 nan 0.000 0.456 73 E N 0.502 120.822 120.200 0.200 0.000 2.204 73 E HA -0.103 4.251 4.350 0.007 0.000 0.194 73 E C 1.603 178.285 176.600 0.136 0.000 0.989 73 E CA 0.641 57.141 56.400 0.167 0.000 0.824 73 E CB -0.137 29.661 29.700 0.163 0.000 0.756 73 E HN 0.591 nan 8.360 nan 0.000 0.477 74 G N -0.184 108.698 108.800 0.136 0.000 2.985 74 G HA2 -0.141 3.823 3.960 0.007 0.000 0.209 74 G HA3 -0.141 3.823 3.960 0.007 0.000 0.209 74 G C -0.081 174.900 174.900 0.134 0.000 1.165 74 G CA -0.318 44.848 45.100 0.110 0.000 0.776 74 G HN 0.213 nan 8.290 nan 0.000 0.541 75 Y N 2.309 122.637 120.300 0.047 0.000 2.350 75 Y HA 0.389 4.945 4.550 0.009 0.000 0.340 75 Y C 1.310 177.233 175.900 0.038 0.000 1.006 75 Y CA -0.378 57.748 58.100 0.042 0.000 1.166 75 Y CB 1.449 39.940 38.460 0.051 0.000 1.168 75 Y HN 0.035 nan 8.280 nan 0.000 0.502 76 T N 1.158 115.410 114.554 -0.504 0.000 3.044 76 T HA 0.398 4.753 4.350 0.007 0.000 0.260 76 T C 0.808 175.208 174.700 -0.499 0.000 1.019 76 T CA 0.157 62.048 62.100 -0.348 0.000 0.921 76 T CB -0.091 68.668 68.868 -0.182 0.000 1.053 76 T HN 0.696 nan 8.240 nan 0.000 0.533 77 G N 0.582 108.752 108.800 -1.051 0.000 2.531 77 G HA2 0.546 4.510 3.960 0.007 0.000 0.281 77 G HA3 0.546 4.510 3.960 0.007 0.000 0.281 77 G C -0.740 174.031 174.900 -0.215 0.000 1.382 77 G CA -0.838 43.923 45.100 -0.565 0.000 1.045 77 G HN 0.421 nan 8.290 nan 0.000 0.533 78 E N -0.810 119.401 120.200 0.018 0.000 2.331 78 E HA 0.241 4.595 4.350 0.007 0.000 0.272 78 E C -0.171 176.585 176.600 0.259 0.000 1.036 78 E CA -0.155 56.316 56.400 0.119 0.000 0.864 78 E CB 1.772 31.525 29.700 0.088 0.000 1.035 78 E HN 0.192 nan 8.360 nan 0.000 0.408 79 I N 3.053 123.751 120.570 0.214 0.000 2.556 79 I HA -0.041 4.134 4.170 0.007 0.000 0.284 79 I C 0.438 176.635 176.117 0.132 0.000 1.114 79 I CA 0.406 61.818 61.300 0.187 0.000 1.418 79 I CB 0.354 38.425 38.000 0.118 0.000 1.394 79 I HN 0.271 nan 8.210 nan 0.000 0.552 80 Q N 5.534 125.395 119.800 0.101 0.000 2.342 80 Q HA 0.572 4.917 4.340 0.007 0.000 0.267 80 Q C -1.289 174.759 176.000 0.079 0.000 1.038 80 Q CA -0.870 54.989 55.803 0.092 0.000 0.832 80 Q CB 3.158 31.945 28.738 0.081 0.000 1.323 80 Q HN 0.373 nan 8.270 nan 0.000 0.448 81 V N 3.525 123.512 119.914 0.122 0.000 2.409 81 V HA 0.410 4.534 4.120 0.007 0.000 0.291 81 V C -0.188 175.983 176.094 0.128 0.000 1.020 81 V CA -0.614 61.764 62.300 0.131 0.000 0.848 81 V CB 1.373 33.332 31.823 0.226 0.000 0.990 81 V HN 0.654 nan 8.190 nan 0.000 0.430 82 I N 4.380 125.001 120.570 0.084 0.000 2.337 82 I HA 0.347 4.521 4.170 0.007 0.000 0.291 82 I C -0.184 175.979 176.117 0.077 0.000 1.046 82 I CA 0.214 61.555 61.300 0.069 0.000 1.324 82 I CB 0.665 38.692 38.000 0.046 0.000 1.409 82 I HN 0.533 nan 8.210 nan 0.000 0.494 83 C N 4.364 123.710 119.300 0.078 0.000 2.498 83 C HA 0.669 5.134 4.460 0.007 0.000 0.316 83 C C 0.337 175.358 174.990 0.052 0.000 1.209 83 C CA -0.295 58.771 59.018 0.080 0.000 1.518 83 C CB 1.790 29.590 27.740 0.102 0.000 2.147 83 C HN 0.712 nan 8.230 nan 0.000 0.483 84 T N 2.433 117.015 114.554 0.046 0.000 2.907 84 T HA 0.352 4.706 4.350 0.007 0.000 0.292 84 T C -0.590 174.129 174.700 0.031 0.000 1.043 84 T CA -0.411 61.709 62.100 0.034 0.000 1.003 84 T CB 1.330 70.216 68.868 0.030 0.000 1.084 84 T HN 0.651 nan 8.240 nan 0.000 0.483 85 N N 2.535 121.249 118.700 0.024 0.000 2.485 85 N HA 0.230 4.975 4.740 0.007 0.000 0.243 85 N C 0.399 175.920 175.510 0.019 0.000 0.987 85 N CA -0.902 52.161 53.050 0.021 0.000 0.940 85 N CB 0.187 38.685 38.487 0.017 0.000 1.122 85 N HN 0.726 nan 8.380 nan 0.000 0.509 86 I N 0.556 121.137 120.570 0.019 0.000 3.914 86 I HA 0.522 4.697 4.170 0.007 0.000 0.333 86 I C 0.769 176.894 176.117 0.014 0.000 1.449 86 I CA -0.755 60.554 61.300 0.017 0.000 1.135 86 I CB 0.235 38.246 38.000 0.018 0.000 1.073 86 I HN 0.248 nan 8.210 nan 0.000 0.401 87 G N 1.199 110.007 108.800 0.014 0.000 2.510 87 G HA2 0.360 4.324 3.960 0.007 0.000 0.280 87 G HA3 0.360 4.324 3.960 0.007 0.000 0.280 87 G C 0.231 175.137 174.900 0.010 0.000 1.386 87 G CA -0.594 44.513 45.100 0.011 0.000 1.047 87 G HN 0.263 nan 8.290 nan 0.000 0.527 88 K N -0.779 119.626 120.400 0.008 0.000 2.478 88 K HA 0.360 4.685 4.320 0.007 0.000 0.205 88 K C -0.049 176.555 176.600 0.007 0.000 1.033 88 K CA 0.060 56.352 56.287 0.007 0.000 1.091 88 K CB 0.849 33.353 32.500 0.007 0.000 0.844 88 K HN 0.255 nan 8.250 nan 0.000 0.507 89 S N -0.136 115.568 115.700 0.007 0.000 2.588 89 S HA 0.225 4.699 4.470 0.007 0.000 0.269 89 S C -1.283 173.321 174.600 0.007 0.000 1.157 89 S CA -0.800 57.403 58.200 0.006 0.000 0.824 89 S CB 1.114 64.317 63.200 0.005 0.000 1.126 89 S HN 0.179 nan 8.310 nan 0.000 0.464 90 N N 1.241 119.944 118.700 0.006 0.000 2.345 90 N HA 0.112 4.856 4.740 0.007 0.000 0.243 90 N C -0.779 174.735 175.510 0.006 0.000 1.246 90 N CA 0.846 53.900 53.050 0.006 0.000 0.863 90 N CB 0.171 38.661 38.487 0.005 0.000 1.096 90 N HN 0.476 nan 8.380 nan 0.000 0.446 91 I N 2.024 122.597 120.570 0.005 0.000 2.378 91 I HA 0.181 4.356 4.170 0.007 0.000 0.291 91 I C 0.222 176.338 176.117 -0.001 0.000 0.992 91 I CA -0.560 60.742 61.300 0.005 0.000 1.154 91 I CB 1.522 39.527 38.000 0.008 0.000 1.315 91 I HN 0.300 nan 8.210 nan 0.000 0.448 92 K N 7.789 128.188 120.400 -0.002 0.000 2.339 92 K HA 0.586 4.910 4.320 0.007 0.000 0.264 92 K C -1.559 175.031 176.600 -0.016 0.000 0.986 92 K CA -0.500 55.782 56.287 -0.008 0.000 0.866 92 K CB 0.984 33.483 32.500 -0.002 0.000 1.103 92 K HN 0.561 nan 8.250 nan 0.000 0.441 93 L N 6.586 127.787 121.223 -0.037 0.000 2.282 93 L HA 0.435 4.779 4.340 0.007 0.000 0.288 93 L C 0.292 177.128 176.870 -0.057 0.000 1.033 93 L CA -1.084 53.718 54.840 -0.063 0.000 0.807 93 L CB 1.185 43.160 42.059 -0.141 0.000 1.209 93 L HN 0.618 nan 8.230 nan 0.000 0.423 94 I N 0.305 120.851 120.570 -0.040 0.000 2.566 94 I HA 0.344 4.518 4.170 0.007 0.000 0.303 94 I C 0.068 176.161 176.117 -0.041 0.000 0.983 94 I CA -0.486 60.798 61.300 -0.025 0.000 1.235 94 I CB 1.503 39.499 38.000 -0.006 0.000 1.386 94 I HN 0.731 nan 8.210 nan 0.000 0.494 95 E N 3.422 123.609 120.200 -0.021 0.000 2.529 95 E HA 0.191 4.546 4.350 0.007 0.000 0.259 95 E C 1.075 177.667 176.600 -0.014 0.000 0.966 95 E CA 1.281 57.667 56.400 -0.023 0.000 0.937 95 E CB 0.033 29.746 29.700 0.021 0.000 0.923 95 E HN 1.068 nan 8.360 nan 0.000 0.468 96 G N 3.277 112.065 108.800 -0.020 0.000 2.179 96 G HA2 -0.376 3.588 3.960 0.007 0.000 0.260 96 G HA3 -0.376 3.588 3.960 0.007 0.000 0.260 96 G C 0.245 175.158 174.900 0.021 0.000 0.977 96 G CA 0.490 45.594 45.100 0.007 0.000 0.641 96 G HN 0.647 nan 8.290 nan 0.000 0.533 97 Q N 0.307 120.115 119.800 0.015 0.000 2.392 97 Q HA 0.464 4.809 4.340 0.007 0.000 0.262 97 Q C -0.061 175.998 176.000 0.098 0.000 1.003 97 Q CA -0.066 55.760 55.803 0.038 0.000 0.888 97 Q CB 0.302 29.052 28.738 0.020 0.000 1.260 97 Q HN 0.193 nan 8.270 nan 0.000 0.435 98 K N 3.503 123.958 120.400 0.091 0.000 2.316 98 K HA 0.111 4.435 4.320 0.007 0.000 0.289 98 K C -0.287 176.402 176.600 0.148 0.000 1.070 98 K CA 0.108 56.456 56.287 0.102 0.000 0.928 98 K CB 0.260 32.776 32.500 0.027 0.000 1.039 98 K HN 0.539 nan 8.250 nan 0.000 0.480 99 F N 0.047 119.968 119.950 -0.049 0.000 2.784 99 F HA 0.609 5.138 4.527 0.005 0.000 0.323 99 F C 0.146 175.911 175.800 -0.059 0.000 1.085 99 F CA -0.756 57.214 58.000 -0.051 0.000 1.196 99 F CB 0.430 39.398 39.000 -0.053 0.000 1.053 99 F HN 0.301 nan 8.300 nan 0.000 0.578 100 A N 1.025 123.441 122.820 -0.673 0.000 2.599 100 A HA 0.722 5.046 4.320 0.007 0.000 0.290 100 A C -1.539 175.790 177.584 -0.425 0.000 1.101 100 A CA -0.623 51.029 52.037 -0.642 0.000 0.674 100 A CB 1.253 19.638 19.000 -1.025 0.000 1.277 100 A HN 0.446 nan 8.150 nan 0.000 0.419 101 Q N -0.173 119.420 119.800 -0.344 0.000 2.421 101 Q HA 0.780 5.124 4.340 0.007 0.000 0.280 101 Q C -1.839 174.018 176.000 -0.237 0.000 1.085 101 Q CA -0.879 54.772 55.803 -0.253 0.000 0.807 101 Q CB 2.018 30.620 28.738 -0.226 0.000 1.405 101 Q HN 0.880 nan 8.270 nan 0.000 0.419 102 L N 2.345 123.495 121.223 -0.121 0.000 2.313 102 L HA 0.622 4.967 4.340 0.007 0.000 0.283 102 L C -1.642 175.239 176.870 0.019 0.000 1.013 102 L CA -0.517 54.291 54.840 -0.054 0.000 0.816 102 L CB 1.382 43.432 42.059 -0.015 0.000 1.236 102 L HN 0.766 nan 8.230 nan 0.000 0.419 103 I N 5.641 126.203 120.570 -0.014 0.000 2.509 103 I HA 0.435 4.609 4.170 0.007 0.000 0.293 103 I C -0.782 175.358 176.117 0.038 0.000 1.020 103 I CA -0.733 60.575 61.300 0.013 0.000 1.088 103 I CB 2.021 40.020 38.000 -0.001 0.000 1.267 103 I HN 0.386 nan 8.210 nan 0.000 0.430 104 I N 6.874 127.457 120.570 0.022 0.000 2.354 104 I HA 0.489 4.663 4.170 0.007 0.000 0.292 104 I C -0.246 175.781 176.117 -0.149 0.000 0.989 104 I CA -0.402 60.867 61.300 -0.053 0.000 1.188 104 I CB 1.118 39.140 38.000 0.036 0.000 1.342 104 I HN 0.373 nan 8.210 nan 0.000 0.457 105 L N 5.266 126.253 121.223 -0.393 0.000 2.354 105 L HA 0.485 4.829 4.340 0.007 0.000 0.264 105 L C -0.060 176.634 176.870 -0.295 0.000 1.008 105 L CA -0.819 53.801 54.840 -0.367 0.000 0.819 105 L CB 2.318 44.010 42.059 -0.612 0.000 1.339 105 L HN 0.467 nan 8.230 nan 0.000 0.420 106 Q N 0.544 120.281 119.800 -0.104 0.000 2.235 106 Q HA 0.334 4.678 4.340 0.007 0.000 0.250 106 Q C -1.163 174.831 176.000 -0.010 0.000 0.909 106 Q CA -0.644 55.094 55.803 -0.108 0.000 0.910 106 Q CB 1.909 30.554 28.738 -0.156 0.000 1.223 106 Q HN 0.556 nan 8.270 nan 0.000 0.432 107 H N -1.313 117.761 119.070 0.006 0.000 2.693 107 H HA 0.398 4.959 4.556 0.008 0.000 0.348 107 H C -0.532 174.540 175.328 -0.427 0.000 1.222 107 H CA -0.841 55.198 56.048 -0.015 0.000 1.270 107 H CB 1.005 30.809 29.762 0.071 0.000 1.798 107 H HN 0.552 nan 8.280 nan 0.000 0.592 108 H N 0.499 119.726 119.070 0.261 0.000 2.676 108 H HA 0.248 4.808 4.556 0.007 0.000 0.238 108 H C -0.350 175.093 175.328 0.192 0.000 1.276 108 H CA -0.294 55.851 56.048 0.161 0.000 0.983 108 H CB 0.381 30.189 29.762 0.078 0.000 2.000 108 H HN 0.557 nan 8.280 nan 0.000 0.584 109 S N 2.184 118.112 115.700 0.380 0.000 3.149 109 S HA 0.068 4.542 4.470 0.007 0.000 0.228 109 S C 0.381 175.043 174.600 0.104 0.000 1.393 109 S CA -0.422 57.847 58.200 0.116 0.000 1.224 109 S CB -0.646 62.453 63.200 -0.168 0.000 1.112 109 S HN 0.661 nan 8.310 nan 0.000 0.502 110 N N -1.860 116.918 118.700 0.131 0.000 3.020 110 N HA 0.454 5.198 4.740 0.007 0.000 0.248 110 N C -1.207 174.352 175.510 0.082 0.000 1.480 110 N CA -0.964 52.146 53.050 0.100 0.000 0.874 110 N CB 0.327 38.890 38.487 0.126 0.000 1.433 110 N HN -0.163 nan 8.380 nan 0.000 0.530 111 S N -1.253 114.484 115.700 0.062 0.000 3.681 111 S HA -0.196 4.278 4.470 0.007 0.000 0.473 111 S C -0.234 174.396 174.600 0.050 0.000 0.830 111 S CA 0.163 58.395 58.200 0.053 0.000 1.355 111 S CB -1.301 61.933 63.200 0.057 0.000 0.892 111 S HN 0.795 nan 8.310 nan 0.000 0.649 112 R N 1.566 122.094 120.500 0.047 0.000 2.491 112 R HA 0.206 4.550 4.340 0.007 0.000 0.283 112 R C 0.120 176.449 176.300 0.047 0.000 1.072 112 R CA -0.004 56.127 56.100 0.051 0.000 1.048 112 R CB 0.366 30.696 30.300 0.050 0.000 0.983 112 R HN 0.394 nan 8.270 nan 0.000 0.450 113 Q N 3.113 122.943 119.800 0.050 0.000 2.351 113 Q HA 0.429 4.774 4.340 0.007 0.000 0.273 113 Q C -2.138 173.903 176.000 0.069 0.000 1.077 113 Q CA -2.065 53.763 55.803 0.042 0.000 0.843 113 Q CB 1.136 29.883 28.738 0.014 0.000 1.367 113 Q HN 0.592 nan 8.270 nan 0.000 0.449 114 P HA 0.017 nan 4.420 nan 0.000 0.269 114 P C -0.588 176.794 177.300 0.135 0.000 1.209 114 P CA -0.342 62.823 63.100 0.108 0.000 0.776 114 P CB 0.547 32.292 31.700 0.075 0.000 0.876 115 W N 2.988 124.288 121.300 -0.001 0.000 2.264 115 W HA 0.013 4.677 4.660 0.007 0.000 0.331 115 W C -0.206 176.312 176.519 -0.002 0.000 1.364 115 W CA 0.353 57.697 57.345 -0.002 0.000 1.253 115 W CB 0.537 29.995 29.460 -0.003 0.000 1.215 115 W HN 0.347 nan 8.180 nan 0.000 0.561 116 D N 4.605 124.720 120.400 -0.476 0.000 2.359 116 D HA 0.040 4.685 4.640 0.007 0.000 0.230 116 D C 0.950 177.121 176.300 -0.216 0.000 1.118 116 D CA 0.131 53.978 54.000 -0.255 0.000 0.844 116 D CB 0.979 41.611 40.800 -0.280 0.000 1.059 116 D HN 0.404 nan 8.370 nan 0.000 0.493 117 E N 2.559 122.797 120.200 0.064 0.000 2.358 117 E HA -0.070 4.284 4.350 0.007 0.000 0.195 117 E C 0.527 177.171 176.600 0.075 0.000 1.010 117 E CA 0.347 56.853 56.400 0.176 0.000 0.856 117 E CB 0.338 30.134 29.700 0.161 0.000 0.795 117 E HN 0.461 nan 8.360 nan 0.000 0.504 118 N N 1.149 119.854 118.700 0.009 0.000 2.353 118 N HA -0.041 4.704 4.740 0.007 0.000 0.185 118 N C 0.504 175.998 175.510 -0.027 0.000 1.098 118 N CA 0.171 53.219 53.050 -0.003 0.000 0.872 118 N CB 0.212 38.691 38.487 -0.013 0.000 0.970 118 N HN 0.080 nan 8.380 nan 0.000 0.467 119 K N 1.581 121.939 120.400 -0.070 0.000 2.453 119 K HA 0.021 4.346 4.320 0.007 0.000 0.280 119 K C -0.116 176.459 176.600 -0.041 0.000 1.045 119 K CA 0.040 56.273 56.287 -0.090 0.000 1.059 119 K CB 0.168 32.559 32.500 -0.182 0.000 0.901 119 K HN -0.149 nan 8.250 nan 0.000 0.475 120 I N 0.000 120.550 120.570 -0.034 0.000 2.984 120 I HA 0.000 4.174 4.170 0.007 0.000 0.288 120 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 120 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494