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 2w29_1_C DATA FIRST_RESID 4 DATA SEQUENCE ALDDIDRILV RELAADGRAT LSELATRAGL SVSAVQSRVR RLESRGVVQG DATA SEQUENCE YSARINPEAV GHLLSAFVAI TPLDPSQPDD APARLEHIEE VESCYSVATE DATA SEQUENCE ESYVLLVRVA SARALEDLLQ RIRTTANVRT RSTIILNTFY SDRQHIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.583 177.584 -0.002 0.000 1.274 4 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 L N 3.765 124.986 121.223 -0.004 0.000 2.388 5 L HA 0.346 4.686 4.340 0.000 0.000 0.267 5 L C -0.279 176.589 176.870 -0.004 0.000 0.995 5 L CA -0.597 54.240 54.840 -0.004 0.000 0.864 5 L CB 1.455 43.509 42.059 -0.009 0.000 1.216 5 L HN 0.964 nan 8.230 nan 0.000 0.430 6 D N 0.375 120.774 120.400 -0.002 0.000 2.414 6 D HA 0.028 4.668 4.640 0.000 0.000 0.259 6 D C 0.581 176.880 176.300 -0.001 0.000 1.269 6 D CA -0.403 53.597 54.000 -0.001 0.000 1.028 6 D CB 1.007 41.808 40.800 0.001 0.000 1.093 6 D HN 0.243 nan 8.370 nan 0.000 0.545 7 D N -0.906 119.494 120.400 -0.000 0.000 2.178 7 D HA -0.091 4.549 4.640 0.000 0.000 0.201 7 D C 1.956 178.257 176.300 0.002 0.000 0.980 7 D CA 0.759 54.759 54.000 -0.000 0.000 0.842 7 D CB -0.055 40.746 40.800 0.001 0.000 0.948 7 D HN 0.327 nan 8.370 nan 0.000 0.472 8 I N 1.041 121.613 120.570 0.003 0.000 2.163 8 I HA -0.187 3.983 4.170 0.000 0.000 0.240 8 I C 1.744 177.866 176.117 0.007 0.000 1.081 8 I CA 1.189 62.493 61.300 0.006 0.000 1.353 8 I CB -0.973 37.030 38.000 0.007 0.000 1.054 8 I HN -0.041 nan 8.210 nan 0.000 0.407 9 D N 0.891 121.294 120.400 0.006 0.000 2.123 9 D HA -0.185 4.455 4.640 0.000 0.000 0.196 9 D C 2.356 178.659 176.300 0.005 0.000 0.992 9 D CA 1.183 55.187 54.000 0.007 0.000 0.833 9 D CB -0.192 40.611 40.800 0.004 0.000 0.954 9 D HN 0.236 nan 8.370 nan 0.000 0.455 10 R N 0.087 120.587 120.500 -0.001 0.000 2.094 10 R HA -0.110 4.230 4.340 0.000 0.000 0.239 10 R C 2.582 178.881 176.300 -0.000 0.000 1.137 10 R CA 1.027 57.123 56.100 -0.006 0.000 0.943 10 R CB -0.368 29.925 30.300 -0.011 0.000 0.850 10 R HN 0.229 nan 8.270 nan 0.000 0.433 11 I N 0.759 121.331 120.570 0.004 0.000 2.194 11 I HA -0.348 3.822 4.170 0.000 0.000 0.246 11 I C 2.132 178.259 176.117 0.016 0.000 1.093 11 I CA 1.423 62.729 61.300 0.010 0.000 1.355 11 I CB -0.354 37.651 38.000 0.010 0.000 1.046 11 I HN 0.197 nan 8.210 nan 0.000 0.413 12 L N 0.238 121.473 121.223 0.019 0.000 2.056 12 L HA -0.163 4.177 4.340 0.000 0.000 0.207 12 L C 2.742 179.634 176.870 0.037 0.000 1.078 12 L CA 1.324 56.181 54.840 0.029 0.000 0.749 12 L CB -0.853 41.226 42.059 0.032 0.000 0.901 12 L HN 0.283 nan 8.230 nan 0.000 0.433 13 V N -2.172 117.758 119.914 0.027 0.000 2.427 13 V HA -0.196 3.924 4.120 0.000 0.000 0.248 13 V C 2.528 178.637 176.094 0.025 0.000 1.051 13 V CA 1.163 63.478 62.300 0.025 0.000 1.048 13 V CB -0.676 31.151 31.823 0.007 0.000 0.666 13 V HN 0.341 nan 8.190 nan 0.000 0.456 14 R N 0.238 120.748 120.500 0.018 0.000 2.080 14 R HA -0.127 4.213 4.340 0.000 0.000 0.236 14 R C 2.514 178.835 176.300 0.034 0.000 1.137 14 R CA 2.052 58.165 56.100 0.022 0.000 0.943 14 R CB -0.488 29.823 30.300 0.018 0.000 0.846 14 R HN 0.583 nan 8.270 nan 0.000 0.431 15 E N 0.808 121.029 120.200 0.034 0.000 2.110 15 E HA -0.171 4.179 4.350 0.000 0.000 0.193 15 E C 2.144 178.776 176.600 0.054 0.000 0.988 15 E CA 1.052 57.475 56.400 0.038 0.000 0.804 15 E CB -0.149 29.570 29.700 0.032 0.000 0.745 15 E HN 0.381 nan 8.360 nan 0.000 0.458 16 L N 0.362 121.628 121.223 0.071 0.000 2.217 16 L HA -0.039 4.301 4.340 0.000 0.000 0.211 16 L C 2.515 179.449 176.870 0.108 0.000 1.107 16 L CA 0.724 55.633 54.840 0.115 0.000 0.783 16 L CB -0.424 41.742 42.059 0.179 0.000 0.919 16 L HN 0.033 nan 8.230 nan 0.000 0.442 17 A N 0.345 123.208 122.820 0.072 0.000 1.877 17 A HA -0.166 4.154 4.320 0.000 0.000 0.216 17 A C 2.512 180.133 177.584 0.062 0.000 1.186 17 A CA 1.809 53.883 52.037 0.060 0.000 0.620 17 A CB -0.703 18.325 19.000 0.046 0.000 0.822 17 A HN 0.367 nan 8.150 nan 0.000 0.443 18 A N -1.713 121.140 122.820 0.055 0.000 1.968 18 A HA 0.102 4.422 4.320 0.000 0.000 0.217 18 A C 0.792 178.404 177.584 0.048 0.000 1.169 18 A CA 1.560 53.625 52.037 0.048 0.000 0.638 18 A CB -0.041 18.983 19.000 0.040 0.000 0.812 18 A HN 0.419 nan 8.150 nan 0.000 0.446 19 D N -2.301 118.131 120.400 0.053 0.000 2.365 19 D HA 0.386 5.026 4.640 0.000 0.000 0.235 19 D C 0.619 176.955 176.300 0.060 0.000 1.368 19 D CA 0.305 54.334 54.000 0.048 0.000 1.001 19 D CB 0.779 41.597 40.800 0.031 0.000 1.364 19 D HN -0.012 nan 8.370 nan 0.000 0.577 20 G N 2.200 111.048 108.800 0.080 0.000 2.813 20 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 20 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 20 G C 1.106 176.002 174.900 -0.008 0.000 1.150 20 G CA -0.019 45.156 45.100 0.125 0.000 0.785 20 G HN 0.367 nan 8.290 nan 0.000 0.535 21 R N 0.241 120.730 120.500 -0.018 0.000 2.427 21 R HA 0.364 4.704 4.340 0.000 0.000 0.262 21 R C 0.913 177.186 176.300 -0.045 0.000 0.943 21 R CA -0.156 55.909 56.100 -0.058 0.000 1.081 21 R CB 0.509 30.790 30.300 -0.033 0.000 1.166 21 R HN 0.226 nan 8.270 nan 0.000 0.534 22 A N 1.907 124.712 122.820 -0.024 0.000 2.573 22 A HA -0.010 4.310 4.320 0.000 0.000 0.250 22 A C 0.738 178.301 177.584 -0.035 0.000 1.049 22 A CA 0.388 52.416 52.037 -0.015 0.000 0.767 22 A CB -0.091 nan 19.000 nan 0.000 0.965 22 A HN 0.344 nan 8.150 nan 0.000 0.514 23 T N 1.098 115.634 114.554 -0.029 0.000 2.882 23 T HA 0.388 4.738 4.350 0.000 0.000 0.287 23 T C 1.148 175.834 174.700 -0.023 0.000 1.014 23 T CA -0.853 61.227 62.100 -0.034 0.000 1.049 23 T CB 0.496 69.347 68.868 -0.028 0.000 1.001 23 T HN 0.277 nan 8.240 nan 0.000 0.525 24 L N 2.009 123.217 121.223 -0.024 0.000 2.079 24 L HA -0.078 4.262 4.340 0.000 0.000 0.210 24 L C 3.076 179.941 176.870 -0.008 0.000 1.081 24 L CA 2.224 57.055 54.840 -0.015 0.000 0.752 24 L CB -2.125 39.925 42.059 -0.014 0.000 0.896 24 L HN 1.028 nan 8.230 nan 0.000 0.433 25 S N -1.084 114.611 115.700 -0.009 0.000 2.383 25 S HA -0.194 4.276 4.470 0.000 0.000 0.229 25 S C 1.737 176.335 174.600 -0.003 0.000 1.030 25 S CA 1.128 59.324 58.200 -0.006 0.000 1.002 25 S CB -0.354 62.842 63.200 -0.006 0.000 0.829 25 S HN 0.483 nan 8.310 nan 0.000 0.467 26 E N 1.437 121.634 120.200 -0.004 0.000 2.072 26 E HA 0.028 4.378 4.350 0.000 0.000 0.190 26 E C 2.229 178.830 176.600 0.002 0.000 0.982 26 E CA 0.972 57.372 56.400 -0.001 0.000 0.803 26 E CB -0.391 29.308 29.700 -0.001 0.000 0.755 26 E HN 0.566 nan 8.360 nan 0.000 0.453 27 L N 0.668 121.893 121.223 0.002 0.000 2.046 27 L HA -0.179 4.161 4.340 0.000 0.000 0.208 27 L C 2.644 179.518 176.870 0.007 0.000 1.077 27 L CA 1.120 55.965 54.840 0.007 0.000 0.747 27 L CB -0.620 41.445 42.059 0.010 0.000 0.896 27 L HN 0.066 nan 8.230 nan 0.000 0.432 28 A N 0.014 122.837 122.820 0.004 0.000 1.858 28 A HA -0.265 4.055 4.320 0.000 0.000 0.216 28 A C 2.483 180.070 177.584 0.004 0.000 1.190 28 A CA 2.516 54.556 52.037 0.004 0.000 0.617 28 A CB -1.061 17.940 19.000 0.002 0.000 0.827 28 A HN 0.467 nan 8.150 nan 0.000 0.443 29 T N -1.778 112.778 114.554 0.003 0.000 2.915 29 T HA -0.110 4.240 4.350 0.000 0.000 0.269 29 T C 1.947 176.650 174.700 0.004 0.000 1.071 29 T CA 1.409 63.511 62.100 0.003 0.000 1.132 29 T CB -0.345 68.524 68.868 0.002 0.000 0.878 29 T HN 0.508 nan 8.240 nan 0.000 0.479 30 R N 0.417 120.921 120.500 0.006 0.000 2.115 30 R HA 0.214 4.554 4.340 0.000 0.000 0.230 30 R C 2.449 178.754 176.300 0.008 0.000 1.111 30 R CA 1.201 57.306 56.100 0.007 0.000 0.976 30 R CB -0.263 30.042 30.300 0.009 0.000 0.870 30 R HN 0.495 nan 8.270 nan 0.000 0.445 31 A N -0.098 122.727 122.820 0.008 0.000 2.308 31 A HA 0.265 4.585 4.320 0.000 0.000 0.217 31 A C 1.030 178.617 177.584 0.006 0.000 1.216 31 A CA 0.432 52.474 52.037 0.008 0.000 0.864 31 A CB 0.207 19.213 19.000 0.009 0.000 0.902 31 A HN 0.362 nan 8.150 nan 0.000 0.499 32 G N -0.289 108.514 108.800 0.005 0.000 2.338 32 G HA2 -0.216 3.744 3.960 0.000 0.000 0.296 32 G HA3 -0.216 3.744 3.960 0.000 0.000 0.296 32 G C -0.110 174.793 174.900 0.004 0.000 1.040 32 G CA 0.888 45.990 45.100 0.004 0.000 1.004 32 G HN 0.500 nan 8.290 nan 0.000 0.509 33 L N -0.519 120.707 121.223 0.004 0.000 2.257 33 L HA 0.769 5.109 4.340 0.000 0.000 0.257 33 L C 1.071 177.943 176.870 0.004 0.000 1.033 33 L CA -0.682 54.161 54.840 0.004 0.000 0.835 33 L CB 1.868 43.930 42.059 0.006 0.000 1.398 33 L HN 0.357 nan 8.230 nan 0.000 0.429 34 S N -0.887 114.815 115.700 0.003 0.000 2.617 34 S HA 0.227 4.697 4.470 0.000 0.000 0.269 34 S C 0.956 175.558 174.600 0.003 0.000 1.292 34 S CA -0.804 57.398 58.200 0.002 0.000 1.010 34 S CB 1.488 64.689 63.200 0.002 0.000 0.944 34 S HN 0.325 nan 8.310 nan 0.000 0.536 35 V N 2.131 122.046 119.914 0.001 0.000 2.392 35 V HA -0.168 3.952 4.120 0.000 0.000 0.249 35 V C 2.696 178.790 176.094 0.001 0.000 1.059 35 V CA 2.405 64.705 62.300 0.000 0.000 1.051 35 V CB -1.322 30.500 31.823 -0.002 0.000 0.658 35 V HN 0.962 nan 8.190 nan 0.000 0.455 36 S N -0.098 115.603 115.700 0.002 0.000 2.387 36 S HA -0.073 4.397 4.470 0.000 0.000 0.226 36 S C 2.188 176.791 174.600 0.005 0.000 1.026 36 S CA 1.249 59.450 58.200 0.003 0.000 0.972 36 S CB -0.339 62.863 63.200 0.003 0.000 0.814 36 S HN 0.658 nan 8.310 nan 0.000 0.477 37 A N 0.807 123.630 122.820 0.005 0.000 1.969 37 A HA 0.026 4.346 4.320 0.000 0.000 0.218 37 A C 2.276 179.866 177.584 0.009 0.000 1.169 37 A CA 1.016 53.057 52.037 0.007 0.000 0.635 37 A CB -0.676 18.327 19.000 0.006 0.000 0.810 37 A HN 0.329 nan 8.150 nan 0.000 0.445 38 V N -0.039 119.880 119.914 0.008 0.000 2.270 38 V HA -0.298 3.822 4.120 0.000 0.000 0.245 38 V C 2.724 178.826 176.094 0.014 0.000 1.043 38 V CA 2.290 64.597 62.300 0.011 0.000 1.014 38 V CB -0.658 31.171 31.823 0.008 0.000 0.645 38 V HN 0.800 nan 8.190 nan 0.000 0.447 39 Q N -0.784 119.022 119.800 0.010 0.000 2.181 39 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 39 Q C 2.328 178.338 176.000 0.017 0.000 0.980 39 Q CA 2.073 57.882 55.803 0.011 0.000 0.862 39 Q CB -0.101 28.640 28.738 0.005 0.000 0.905 39 Q HN 0.591 nan 8.270 nan 0.000 0.429 40 S N -0.487 115.222 115.700 0.014 0.000 2.335 40 S HA -0.064 4.406 4.470 0.000 0.000 0.217 40 S C 1.734 176.346 174.600 0.019 0.000 1.032 40 S CA 0.506 58.715 58.200 0.015 0.000 0.985 40 S CB -0.040 63.167 63.200 0.011 0.000 0.896 40 S HN 0.365 nan 8.310 nan 0.000 0.445 41 R N 1.095 121.606 120.500 0.018 0.000 2.162 41 R HA -0.121 4.219 4.340 0.000 0.000 0.245 41 R C 2.230 178.548 176.300 0.030 0.000 1.129 41 R CA 1.430 57.542 56.100 0.020 0.000 0.940 41 R CB -1.707 28.605 30.300 0.019 0.000 0.875 41 R HN 0.375 nan 8.270 nan 0.000 0.437 42 V N 1.145 121.082 119.914 0.038 0.000 2.287 42 V HA -0.265 3.855 4.120 0.000 0.000 0.248 42 V C 2.612 178.746 176.094 0.066 0.000 1.053 42 V CA 2.034 64.371 62.300 0.061 0.000 1.027 42 V CB -0.489 31.378 31.823 0.073 0.000 0.646 42 V HN 0.326 nan 8.190 nan 0.000 0.447 43 R N -0.647 119.883 120.500 0.051 0.000 2.091 43 R HA -0.166 4.174 4.340 0.000 0.000 0.238 43 R C 2.621 178.942 176.300 0.035 0.000 1.136 43 R CA 1.625 57.752 56.100 0.045 0.000 0.959 43 R CB -0.366 29.953 30.300 0.032 0.000 0.856 43 R HN 0.376 nan 8.270 nan 0.000 0.437 44 R N 0.355 120.871 120.500 0.027 0.000 2.075 44 R HA -0.116 4.224 4.340 0.000 0.000 0.232 44 R C 2.074 178.384 176.300 0.017 0.000 1.126 44 R CA 1.113 57.224 56.100 0.019 0.000 0.963 44 R CB -0.259 30.050 30.300 0.015 0.000 0.858 44 R HN 0.104 nan 8.270 nan 0.000 0.435 45 L N 1.506 122.741 121.223 0.021 0.000 2.043 45 L HA -0.203 4.137 4.340 0.000 0.000 0.212 45 L C 2.057 178.931 176.870 0.007 0.000 1.075 45 L CA 1.799 56.648 54.840 0.015 0.000 0.752 45 L CB -0.813 41.261 42.059 0.026 0.000 0.891 45 L HN 0.216 nan 8.230 nan 0.000 0.432 46 E N -1.254 118.960 120.200 0.023 0.000 2.106 46 E HA -0.166 4.184 4.350 0.000 0.000 0.192 46 E C 2.173 178.776 176.600 0.005 0.000 0.984 46 E CA 1.418 57.825 56.400 0.012 0.000 0.806 46 E CB -0.044 29.687 29.700 0.051 0.000 0.750 46 E HN 0.609 nan 8.360 nan 0.000 0.458 47 S N 0.112 115.818 115.700 0.011 0.000 2.458 47 S HA 0.079 4.549 4.470 0.000 0.000 0.223 47 S C 1.215 175.817 174.600 0.003 0.000 1.019 47 S CA -0.266 57.939 58.200 0.008 0.000 0.937 47 S CB 0.121 63.328 63.200 0.012 0.000 0.788 47 S HN -0.013 nan 8.310 nan 0.000 0.511 48 R N 0.432 120.933 120.500 0.002 0.000 2.697 48 R HA 0.358 4.698 4.340 0.000 0.000 0.262 48 R C 1.853 178.149 176.300 -0.006 0.000 1.255 48 R CA 0.308 56.408 56.100 -0.001 0.000 1.136 48 R CB -0.472 29.828 30.300 0.000 0.000 1.169 48 R HN 0.367 nan 8.270 nan 0.000 0.594 49 G N -0.223 108.572 108.800 -0.007 0.000 2.625 49 G HA2 -0.076 3.884 3.960 0.000 0.000 0.214 49 G HA3 -0.076 3.884 3.960 0.000 0.000 0.214 49 G C 1.134 176.021 174.900 -0.022 0.000 1.132 49 G CA 0.208 45.301 45.100 -0.012 0.000 0.782 49 G HN 0.241 nan 8.290 nan 0.000 0.538 50 V N -0.027 119.873 119.914 -0.023 0.000 2.346 50 V HA 0.035 4.155 4.120 0.000 0.000 0.244 50 V C 1.234 177.298 176.094 -0.050 0.000 1.037 50 V CA 0.626 62.910 62.300 -0.027 0.000 1.029 50 V CB -0.037 31.776 31.823 -0.016 0.000 0.663 50 V HN 0.068 nan 8.190 nan 0.000 0.454 51 V N 0.918 120.789 119.914 -0.071 0.000 2.394 51 V HA 0.256 4.377 4.120 0.000 0.000 0.282 51 V C 0.568 176.554 176.094 -0.181 0.000 1.031 51 V CA -0.125 62.083 62.300 -0.153 0.000 0.881 51 V CB 1.408 33.121 31.823 -0.183 0.000 0.982 51 V HN 0.438 nan 8.190 nan 0.000 0.451 52 Q N 3.141 122.817 119.800 -0.207 0.000 2.317 52 Q HA 0.442 4.782 4.340 0.000 0.000 0.220 52 Q C 0.795 176.685 176.000 -0.182 0.000 0.873 52 Q CA 0.505 56.220 55.803 -0.146 0.000 0.936 52 Q CB 1.565 30.247 28.738 -0.093 0.000 1.105 52 Q HN 0.985 nan 8.270 nan 0.000 0.520 53 G N -0.114 108.475 108.800 -0.351 0.000 2.343 53 G HA2 0.207 4.167 3.960 0.000 0.000 0.289 53 G HA3 0.207 4.167 3.960 0.000 0.000 0.289 53 G C -2.168 172.419 174.900 -0.520 0.000 1.295 53 G CA -0.957 43.947 45.100 -0.327 0.000 0.869 53 G HN 0.059 nan 8.290 nan 0.000 0.522 54 Y N -0.262 120.045 120.300 0.012 0.000 2.492 54 Y HA 0.750 5.300 4.550 0.000 0.000 0.346 54 Y C 0.546 176.454 175.900 0.013 0.000 0.997 54 Y CA 0.135 58.242 58.100 0.013 0.000 1.025 54 Y CB 2.538 41.004 38.460 0.011 0.000 1.263 54 Y HN 1.291 nan 8.280 nan 0.000 0.454 55 S N 1.275 117.072 115.700 0.162 0.000 2.572 55 S HA 0.765 5.235 4.470 0.000 0.000 0.274 55 S C -0.750 173.898 174.600 0.080 0.000 1.150 55 S CA -0.744 57.513 58.200 0.095 0.000 0.944 55 S CB 0.870 64.105 63.200 0.059 0.000 1.071 55 S HN 0.925 nan 8.310 nan 0.000 0.479 56 A N 1.584 124.440 122.820 0.060 0.000 2.524 56 A HA 0.616 4.936 4.320 0.000 0.000 0.250 56 A C 0.907 178.517 177.584 0.043 0.000 1.078 56 A CA 0.371 52.436 52.037 0.046 0.000 0.761 56 A CB -0.551 18.468 19.000 0.033 0.000 1.012 56 A HN 1.850 nan 8.150 nan 0.000 0.500 57 R N 3.209 123.735 120.500 0.043 0.000 2.291 57 R HA 0.500 4.840 4.340 0.000 0.000 0.333 57 R C -0.340 175.980 176.300 0.033 0.000 1.082 57 R CA 0.083 56.208 56.100 0.041 0.000 0.948 57 R CB -0.570 29.758 30.300 0.047 0.000 1.009 57 R HN 0.739 nan 8.270 nan 0.000 0.460 58 I N 2.319 122.908 120.570 0.031 0.000 2.385 58 I HA 0.184 4.354 4.170 0.000 0.000 0.294 58 I C 0.268 176.399 176.117 0.023 0.000 0.988 58 I CA -0.902 60.412 61.300 0.024 0.000 1.265 58 I CB 1.902 39.915 38.000 0.021 0.000 1.388 58 I HN 0.650 nan 8.210 nan 0.000 0.480 59 N N 8.316 127.024 118.700 0.013 0.000 2.405 59 N HA 0.132 4.872 4.740 0.000 0.000 0.260 59 N C -1.848 173.670 175.510 0.012 0.000 1.152 59 N CA -1.608 51.448 53.050 0.010 0.000 0.948 59 N CB 1.443 39.931 38.487 0.002 0.000 1.111 59 N HN 0.280 nan 8.380 nan 0.000 0.485 60 P HA -0.069 nan 4.420 nan 0.000 0.217 60 P C 0.722 178.047 177.300 0.043 0.000 1.151 60 P CA 1.164 64.312 63.100 0.080 0.000 0.828 60 P CB 0.509 32.269 31.700 0.100 0.000 0.788 61 E N 0.248 120.458 120.200 0.018 0.000 2.049 61 E HA -0.188 4.163 4.350 0.000 0.000 0.198 61 E C 2.222 178.805 176.600 -0.027 0.000 1.007 61 E CA 1.564 57.962 56.400 -0.004 0.000 0.809 61 E CB -0.778 28.915 29.700 -0.011 0.000 0.749 61 E HN 0.140 nan 8.360 nan 0.000 0.450 62 A N 0.879 123.682 122.820 -0.028 0.000 1.986 62 A HA -0.173 4.147 4.320 0.000 0.000 0.220 62 A C 2.315 179.862 177.584 -0.061 0.000 1.171 62 A CA 1.737 53.753 52.037 -0.036 0.000 0.640 62 A CB -0.659 18.325 19.000 -0.026 0.000 0.811 62 A HN 0.263 nan 8.150 nan 0.000 0.451 63 V N -4.217 115.640 119.914 -0.095 0.000 3.514 63 V HA 0.570 4.690 4.120 0.000 0.000 0.301 63 V C 1.173 177.121 176.094 -0.244 0.000 1.346 63 V CA 0.627 62.832 62.300 -0.159 0.000 1.156 63 V CB -0.803 30.912 31.823 -0.181 0.000 1.029 63 V HN 1.504 nan 8.190 nan 0.000 0.428 64 G N 0.418 109.116 108.800 -0.170 0.000 2.157 64 G HA2 -0.213 3.747 3.960 0.000 0.000 0.239 64 G HA3 -0.213 3.747 3.960 0.000 0.000 0.239 64 G C -0.112 174.740 174.900 -0.080 0.000 0.982 64 G CA 0.215 45.233 45.100 -0.137 0.000 0.650 64 G HN 0.689 nan 8.290 nan 0.000 0.527 65 H N 0.583 119.637 119.070 -0.027 0.000 2.818 65 H HA 0.467 5.023 4.556 0.000 0.000 0.269 65 H C 1.629 176.935 175.328 -0.038 0.000 1.277 65 H CA -0.518 55.510 56.048 -0.034 0.000 1.290 65 H CB 0.244 29.983 29.762 -0.038 0.000 1.479 65 H HN 0.281 nan 8.280 nan 0.000 0.507 66 L N 2.280 123.550 121.223 0.079 0.000 2.558 66 L HA 0.178 4.518 4.340 0.000 0.000 0.225 66 L C 0.540 177.412 176.870 0.004 0.000 1.128 66 L CA 0.555 55.410 54.840 0.026 0.000 0.868 66 L CB 0.479 42.544 42.059 0.009 0.000 1.006 66 L HN 0.228 nan 8.230 nan 0.000 0.454 67 L N -0.443 120.779 121.223 -0.002 0.000 2.409 67 L HA 0.470 4.810 4.340 0.000 0.000 0.272 67 L C -0.730 176.096 176.870 -0.073 0.000 0.980 67 L CA -0.096 54.723 54.840 -0.035 0.000 0.826 67 L CB 2.238 44.280 42.059 -0.029 0.000 1.268 67 L HN -0.111 nan 8.230 nan 0.000 0.407 68 S N 2.372 118.013 115.700 -0.097 0.000 2.532 68 S HA 0.926 5.396 4.470 0.000 0.000 0.301 68 S C -0.730 173.767 174.600 -0.172 0.000 1.083 68 S CA -0.499 57.607 58.200 -0.157 0.000 1.025 68 S CB 2.001 65.093 63.200 -0.180 0.000 1.056 68 S HN 0.702 nan 8.310 nan 0.000 0.494 69 A N 1.696 124.385 122.820 -0.218 0.000 2.539 69 A HA 0.833 5.153 4.320 0.000 0.000 0.296 69 A C -1.559 175.854 177.584 -0.285 0.000 1.073 69 A CA -0.671 51.258 52.037 -0.180 0.000 0.700 69 A CB 0.753 19.711 19.000 -0.069 0.000 1.296 69 A HN 0.643 nan 8.150 nan 0.000 0.405 70 F N 0.531 120.487 119.950 0.009 0.000 2.394 70 F HA 0.514 5.042 4.527 0.000 0.000 0.340 70 F C 0.539 176.352 175.800 0.022 0.000 1.105 70 F CA -0.201 57.814 58.000 0.025 0.000 1.124 70 F CB 2.079 41.096 39.000 0.027 0.000 1.145 70 F HN 0.395 nan 8.300 nan 0.000 0.505 71 V N 3.554 123.598 119.914 0.217 0.000 2.409 71 V HA 0.826 4.946 4.120 0.000 0.000 0.290 71 V C -0.602 175.582 176.094 0.151 0.000 1.017 71 V CA -0.574 61.810 62.300 0.141 0.000 0.841 71 V CB 0.820 32.685 31.823 0.070 0.000 1.003 71 V HN 0.889 nan 8.190 nan 0.000 0.426 72 A N 7.876 130.771 122.820 0.125 0.000 2.363 72 A HA 0.815 5.135 4.320 0.000 0.000 0.270 72 A C -0.082 177.564 177.584 0.102 0.000 1.121 72 A CA -0.326 51.777 52.037 0.110 0.000 0.800 72 A CB 0.260 19.301 19.000 0.068 0.000 1.052 72 A HN 1.698 nan 8.150 nan 0.000 0.493 73 I N -0.300 120.350 120.570 0.134 0.000 2.608 73 I HA 0.816 4.986 4.170 0.000 0.000 0.295 73 I C -0.399 175.800 176.117 0.137 0.000 1.049 73 I CA -0.460 60.920 61.300 0.133 0.000 1.063 73 I CB 2.548 40.636 38.000 0.146 0.000 1.248 73 I HN 0.503 nan 8.210 nan 0.000 0.424 74 T N 4.343 118.954 114.554 0.094 0.000 2.879 74 T HA 0.570 4.920 4.350 0.000 0.000 0.290 74 T C -2.850 171.893 174.700 0.071 0.000 0.993 74 T CA -1.853 60.290 62.100 0.070 0.000 0.975 74 T CB 1.775 70.659 68.868 0.028 0.000 0.981 74 T HN 0.483 nan 8.240 nan 0.000 0.439 75 P HA 0.115 nan 4.420 nan 0.000 0.262 75 P C 1.175 178.501 177.300 0.044 0.000 1.182 75 P CA -0.088 63.055 63.100 0.071 0.000 0.761 75 P CB 0.444 32.191 31.700 0.078 0.000 0.795 76 L N 1.265 122.511 121.223 0.038 0.000 2.083 76 L HA -0.121 4.219 4.340 0.000 0.000 0.209 76 L C 0.979 177.863 176.870 0.023 0.000 1.083 76 L CA 1.557 56.413 54.840 0.027 0.000 0.752 76 L CB -0.293 41.781 42.059 0.024 0.000 0.899 76 L HN 0.412 nan 8.230 nan 0.000 0.433 77 D N -0.380 120.035 120.400 0.026 0.000 2.438 77 D HA 0.166 4.806 4.640 0.000 0.000 0.257 77 D C -1.740 174.575 176.300 0.025 0.000 1.148 77 D CA -2.139 51.874 54.000 0.022 0.000 0.902 77 D CB 1.210 42.022 40.800 0.020 0.000 1.062 77 D HN -0.078 nan 8.370 nan 0.000 0.518 78 P HA -0.049 nan 4.420 nan 0.000 0.242 78 P C 0.943 178.254 177.300 0.018 0.000 1.197 78 P CA 0.331 63.443 63.100 0.021 0.000 0.765 78 P CB 0.261 31.967 31.700 0.009 0.000 0.936 79 S N -0.810 114.899 115.700 0.016 0.000 2.377 79 S HA -0.078 4.392 4.470 0.000 0.000 0.223 79 S C 1.091 175.701 174.600 0.017 0.000 1.030 79 S CA 0.032 58.240 58.200 0.013 0.000 0.970 79 S CB -1.111 62.095 63.200 0.011 0.000 0.830 79 S HN 0.216 nan 8.310 nan 0.000 0.473 80 Q N 3.213 123.025 119.800 0.021 0.000 2.286 80 Q HA 0.272 4.612 4.340 0.000 0.000 0.290 80 Q C -2.467 173.551 176.000 0.030 0.000 1.049 80 Q CA -1.355 54.462 55.803 0.023 0.000 0.923 80 Q CB -0.429 28.324 28.738 0.025 0.000 1.183 80 Q HN 0.301 nan 8.270 nan 0.000 0.383 81 P HA -0.100 nan 4.420 nan 0.000 0.266 81 P C -0.888 176.441 177.300 0.048 0.000 1.195 81 P CA 0.070 63.191 63.100 0.036 0.000 0.768 81 P CB 0.473 32.190 31.700 0.029 0.000 0.838 82 D N 1.265 121.708 120.400 0.070 0.000 2.249 82 D HA 0.071 4.711 4.640 0.000 0.000 0.246 82 D C 0.280 176.635 176.300 0.092 0.000 1.114 82 D CA -0.011 54.052 54.000 0.105 0.000 0.854 82 D CB 0.456 41.357 40.800 0.169 0.000 1.132 82 D HN 0.170 nan 8.370 nan 0.000 0.461 83 D N 2.402 122.838 120.400 0.060 0.000 2.354 83 D HA 0.099 4.739 4.640 0.000 0.000 0.209 83 D C 1.546 177.822 176.300 -0.039 0.000 1.015 83 D CA 0.212 54.223 54.000 0.018 0.000 0.867 83 D CB 0.567 41.377 40.800 0.017 0.000 0.933 83 D HN 0.509 nan 8.370 nan 0.000 0.520 84 A N 1.849 124.613 122.820 -0.093 0.000 1.902 84 A HA -0.084 4.236 4.320 0.000 0.000 0.217 84 A C -0.351 177.057 177.584 -0.293 0.000 1.181 84 A CA 1.047 52.959 52.037 -0.209 0.000 0.623 84 A CB -1.368 17.470 19.000 -0.272 0.000 0.818 84 A HN 0.169 nan 8.150 nan 0.000 0.443 85 P HA -0.141 nan 4.420 nan 0.000 0.215 85 P C 1.671 178.885 177.300 -0.143 0.000 1.153 85 P CA 2.048 64.976 63.100 -0.287 0.000 0.853 85 P CB -0.170 31.375 31.700 -0.258 0.000 0.788 86 A N 0.518 123.283 122.820 -0.092 0.000 1.855 86 A HA -0.193 4.127 4.320 0.000 0.000 0.215 86 A C 2.265 179.850 177.584 0.001 0.000 1.191 86 A CA 1.507 53.524 52.037 -0.034 0.000 0.613 86 A CB -1.142 17.847 19.000 -0.018 0.000 0.829 86 A HN 0.092 nan 8.150 nan 0.000 0.442 87 R N -0.472 120.027 120.500 -0.002 0.000 2.152 87 R HA -0.008 4.332 4.340 0.000 0.000 0.232 87 R C 1.338 177.680 176.300 0.069 0.000 1.117 87 R CA 1.246 57.383 56.100 0.061 0.000 0.981 87 R CB -0.442 29.879 30.300 0.036 0.000 0.870 87 R HN 0.479 nan 8.270 nan 0.000 0.451 88 L N 0.208 121.395 121.223 -0.061 0.000 2.592 88 L HA 0.086 4.427 4.340 0.000 0.000 0.227 88 L C 2.116 178.878 176.870 -0.180 0.000 1.127 88 L CA 0.166 54.908 54.840 -0.163 0.000 0.884 88 L CB -0.024 41.936 42.059 -0.165 0.000 1.065 88 L HN 0.135 nan 8.230 nan 0.000 0.457 89 E N 0.596 120.752 120.200 -0.072 0.000 2.204 89 E HA -0.245 4.105 4.350 0.000 0.000 0.194 89 E C 2.029 178.613 176.600 -0.028 0.000 0.989 89 E CA 1.154 57.524 56.400 -0.050 0.000 0.824 89 E CB 0.109 29.802 29.700 -0.011 0.000 0.756 89 E HN 0.658 nan 8.360 nan 0.000 0.477 90 H N -0.577 118.468 119.070 -0.042 0.000 2.553 90 H HA 0.138 4.694 4.556 0.000 0.000 0.265 90 H C 0.386 175.697 175.328 -0.029 0.000 0.964 90 H CA -0.161 55.868 56.048 -0.032 0.000 1.156 90 H CB -0.142 29.604 29.762 -0.027 0.000 1.411 90 H HN 0.106 nan 8.280 nan 0.000 0.558 91 I N 2.607 122.821 120.570 -0.594 0.000 2.436 91 I HA -0.039 4.131 4.170 0.000 0.000 0.289 91 I C 0.998 177.013 176.117 -0.169 0.000 1.083 91 I CA 0.218 61.307 61.300 -0.352 0.000 1.372 91 I CB 1.120 38.916 38.000 -0.340 0.000 1.408 91 I HN 0.219 nan 8.210 nan 0.000 0.516 92 E N 4.100 124.243 120.200 -0.095 0.000 2.216 92 E HA -0.138 4.213 4.350 0.000 0.000 0.192 92 E C 1.305 177.865 176.600 -0.066 0.000 0.988 92 E CA 0.570 56.937 56.400 -0.055 0.000 0.834 92 E CB 0.248 29.941 29.700 -0.013 0.000 0.772 92 E HN 0.625 nan 8.360 nan 0.000 0.479 93 E N 0.921 121.069 120.200 -0.086 0.000 2.502 93 E HA -0.042 4.308 4.350 0.000 0.000 0.194 93 E C 0.704 177.220 176.600 -0.140 0.000 1.062 93 E CA 0.088 56.412 56.400 -0.126 0.000 0.867 93 E CB -0.213 29.401 29.700 -0.144 0.000 0.888 93 E HN 0.073 nan 8.360 nan 0.000 0.510 94 V N 1.319 121.159 119.914 -0.123 0.000 2.405 94 V HA 0.066 4.186 4.120 0.000 0.000 0.264 94 V C 1.070 177.100 176.094 -0.106 0.000 1.048 94 V CA -0.017 62.213 62.300 -0.117 0.000 0.966 94 V CB 1.098 32.852 31.823 -0.115 0.000 1.015 94 V HN 0.202 nan 8.190 nan 0.000 0.477 95 E N 4.541 124.679 120.200 -0.103 0.000 2.216 95 E HA 0.156 4.506 4.350 0.000 0.000 0.192 95 E C 0.406 176.951 176.600 -0.091 0.000 0.973 95 E CA 0.518 56.867 56.400 -0.085 0.000 0.851 95 E CB 0.464 30.116 29.700 -0.080 0.000 0.804 95 E HN 0.784 nan 8.360 nan 0.000 0.477 96 S N -1.056 114.581 115.700 -0.105 0.000 2.556 96 S HA 0.472 4.942 4.470 0.000 0.000 0.271 96 S C -1.620 172.833 174.600 -0.245 0.000 1.135 96 S CA -0.862 57.214 58.200 -0.207 0.000 0.858 96 S CB 2.046 65.126 63.200 -0.200 0.000 1.114 96 S HN 0.252 nan 8.310 nan 0.000 0.468 97 C N 2.956 121.999 119.300 -0.429 0.000 2.505 97 C HA 0.719 5.179 4.460 0.000 0.000 0.342 97 C C -1.899 172.881 174.990 -0.350 0.000 1.121 97 C CA -0.476 58.377 59.018 -0.275 0.000 1.306 97 C CB -0.959 26.663 27.740 -0.196 0.000 1.897 97 C HN 0.870 nan 8.230 nan 0.000 0.446 98 Y N 3.633 124.013 120.300 0.132 0.000 2.429 98 Y HA 0.611 5.161 4.550 0.000 0.000 0.342 98 Y C 0.774 176.831 175.900 0.261 0.000 1.004 98 Y CA -0.448 57.743 58.100 0.151 0.000 1.075 98 Y CB 1.896 40.418 38.460 0.103 0.000 1.214 98 Y HN 0.710 nan 8.280 nan 0.000 0.455 99 S N 1.175 117.107 115.700 0.388 0.000 2.646 99 S HA 0.842 5.312 4.470 0.000 0.000 0.276 99 S C -0.878 173.762 174.600 0.067 0.000 1.222 99 S CA -0.584 57.722 58.200 0.176 0.000 1.014 99 S CB 1.778 65.007 63.200 0.048 0.000 0.991 99 S HN 0.488 nan 8.310 nan 0.000 0.533 100 V N 0.493 120.373 119.914 -0.056 0.000 3.114 100 V HA 0.782 4.902 4.120 0.000 0.000 0.308 100 V C 0.111 176.159 176.094 -0.076 0.000 1.168 100 V CA -0.521 61.754 62.300 -0.041 0.000 1.015 100 V CB 2.101 33.910 31.823 -0.023 0.000 1.050 100 V HN 1.358 nan 8.190 nan 0.000 0.433 101 A N 2.364 125.148 122.820 -0.060 0.000 2.246 101 A HA 0.929 5.249 4.320 0.000 0.000 0.291 101 A C 0.520 178.069 177.584 -0.059 0.000 1.103 101 A CA 0.778 52.780 52.037 -0.059 0.000 0.844 101 A CB 0.638 19.610 19.000 -0.046 0.000 1.136 101 A HN 1.846 nan 8.150 nan 0.000 0.500 102 T N -1.323 113.199 114.554 -0.052 0.000 4.388 102 T HA -0.228 4.122 4.350 0.000 0.000 0.145 102 T C 0.805 175.478 174.700 -0.046 0.000 1.770 102 T CA 0.768 62.841 62.100 -0.045 0.000 1.175 102 T CB -1.357 67.480 68.868 -0.052 0.000 2.605 102 T HN 0.941 nan 8.240 nan 0.000 0.224 103 E N 1.721 121.897 120.200 -0.040 0.000 2.251 103 E HA 0.205 4.555 4.350 0.000 0.000 0.194 103 E C 0.531 177.110 176.600 -0.036 0.000 0.964 103 E CA 0.442 56.822 56.400 -0.033 0.000 0.868 103 E CB 0.258 29.944 29.700 -0.024 0.000 0.828 103 E HN 0.589 nan 8.360 nan 0.000 0.481 104 E N -0.520 119.658 120.200 -0.037 0.000 2.280 104 E HA 0.218 4.568 4.350 0.000 0.000 0.264 104 E C 0.230 176.777 176.600 -0.088 0.000 1.064 104 E CA -0.094 56.285 56.400 -0.035 0.000 0.900 104 E CB 1.702 31.398 29.700 -0.006 0.000 1.123 104 E HN -0.057 nan 8.360 nan 0.000 0.418 105 S N -0.080 115.543 115.700 -0.127 0.000 2.460 105 S HA 0.117 4.587 4.470 0.000 0.000 0.226 105 S C -0.530 173.735 174.600 -0.559 0.000 1.057 105 S CA 0.406 58.379 58.200 -0.379 0.000 0.948 105 S CB 0.185 63.103 63.200 -0.471 0.000 0.822 105 S HN 0.363 nan 8.310 nan 0.000 0.512 106 Y N -0.144 120.183 120.300 0.044 0.000 2.553 106 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 106 Y C -0.580 175.374 175.900 0.090 0.000 1.019 106 Y CA -1.181 56.961 58.100 0.070 0.000 1.032 106 Y CB 1.241 39.737 38.460 0.060 0.000 1.284 106 Y HN -0.268 nan 8.280 nan 0.000 0.466 107 V N 3.863 123.974 119.914 0.330 0.000 2.495 107 V HA 0.480 4.600 4.120 0.000 0.000 0.298 107 V C -0.488 175.811 176.094 0.341 0.000 1.031 107 V CA -0.827 61.646 62.300 0.289 0.000 0.871 107 V CB 1.489 33.441 31.823 0.215 0.000 0.988 107 V HN 0.539 nan 8.190 nan 0.000 0.432 108 L N 4.949 126.326 121.223 0.257 0.000 2.331 108 L HA 0.653 4.994 4.340 0.000 0.000 0.275 108 L C -0.639 176.356 176.870 0.208 0.000 1.022 108 L CA -0.785 54.160 54.840 0.175 0.000 0.812 108 L CB 1.661 43.757 42.059 0.061 0.000 1.257 108 L HN 0.425 nan 8.230 nan 0.000 0.435 109 L N 2.488 123.778 121.223 0.112 0.000 2.317 109 L HA 0.760 5.100 4.340 0.000 0.000 0.281 109 L C -0.775 176.028 176.870 -0.111 0.000 1.024 109 L CA -0.221 54.582 54.840 -0.062 0.000 0.810 109 L CB 1.841 43.860 42.059 -0.067 0.000 1.240 109 L HN 0.355 nan 8.230 nan 0.000 0.427 110 V N 5.217 125.028 119.914 -0.172 0.000 2.888 110 V HA 0.700 4.820 4.120 0.000 0.000 0.309 110 V C -0.884 175.080 176.094 -0.216 0.000 1.114 110 V CA -0.697 61.505 62.300 -0.164 0.000 0.940 110 V CB 2.412 34.165 31.823 -0.116 0.000 1.021 110 V HN 0.829 nan 8.190 nan 0.000 0.426 111 R N 3.115 123.444 120.500 -0.284 0.000 2.686 111 R HA 0.898 5.238 4.340 0.000 0.000 0.283 111 R C -1.678 174.360 176.300 -0.437 0.000 0.978 111 R CA -0.735 55.138 56.100 -0.379 0.000 0.897 111 R CB 2.509 32.491 30.300 -0.530 0.000 1.192 111 R HN 0.425 nan 8.270 nan 0.000 0.457 112 V N 0.319 120.093 119.914 -0.234 0.000 3.178 112 V HA 0.377 4.497 4.120 0.000 0.000 0.302 112 V C 0.221 176.355 176.094 0.065 0.000 1.262 112 V CA -0.222 62.035 62.300 -0.071 0.000 1.030 112 V CB 2.250 34.028 31.823 -0.075 0.000 1.074 112 V HN 0.955 nan 8.190 nan 0.000 0.438 113 A N 2.290 125.167 122.820 0.095 0.000 2.016 113 A HA 0.411 4.731 4.320 0.000 0.000 0.217 113 A C 0.791 178.395 177.584 0.033 0.000 1.162 113 A CA 1.394 53.478 52.037 0.079 0.000 0.662 113 A CB -0.224 18.810 19.000 0.057 0.000 0.812 113 A HN 1.606 nan 8.150 nan 0.000 0.450 114 S N -4.610 111.099 115.700 0.016 0.000 2.655 114 S HA 0.593 5.063 4.470 0.000 0.000 0.266 114 S C 0.761 175.359 174.600 -0.002 0.000 1.149 114 S CA 0.012 58.215 58.200 0.005 0.000 0.818 114 S CB 0.716 63.919 63.200 0.005 0.000 1.130 114 S HN 1.071 nan 8.310 nan 0.000 0.476 115 A N 1.207 124.025 122.820 -0.003 0.000 1.883 115 A HA -0.061 4.259 4.320 0.000 0.000 0.217 115 A C 2.160 179.742 177.584 -0.004 0.000 1.186 115 A CA 1.382 53.416 52.037 -0.005 0.000 0.624 115 A CB -0.853 18.145 19.000 -0.003 0.000 0.822 115 A HN 0.684 nan 8.150 nan 0.000 0.444 116 R N -0.445 120.054 120.500 -0.002 0.000 2.120 116 R HA -0.047 4.294 4.340 0.000 0.000 0.234 116 R C 2.292 178.591 176.300 -0.002 0.000 1.123 116 R CA 1.313 57.412 56.100 -0.001 0.000 0.975 116 R CB -1.013 29.287 30.300 0.000 0.000 0.866 116 R HN 0.544 nan 8.270 nan 0.000 0.446 117 A N 0.950 123.769 122.820 -0.001 0.000 2.014 117 A HA -0.085 4.235 4.320 0.000 0.000 0.218 117 A C 2.152 179.729 177.584 -0.012 0.000 1.163 117 A CA 0.627 52.662 52.037 -0.003 0.000 0.652 117 A CB -0.300 18.703 19.000 0.005 0.000 0.808 117 A HN 0.185 nan 8.150 nan 0.000 0.449 118 L N 0.946 122.160 121.223 -0.014 0.000 2.027 118 L HA -0.183 4.158 4.340 0.000 0.000 0.206 118 L C 2.498 179.359 176.870 -0.015 0.000 1.074 118 L CA 2.712 57.540 54.840 -0.021 0.000 0.745 118 L CB -0.652 41.394 42.059 -0.021 0.000 0.898 118 L HN 0.670 nan 8.230 nan 0.000 0.433 119 E N -1.357 118.838 120.200 -0.008 0.000 2.110 119 E HA -0.293 4.057 4.350 0.000 0.000 0.193 119 E C 1.729 178.326 176.600 -0.005 0.000 0.988 119 E CA 1.533 57.930 56.400 -0.005 0.000 0.804 119 E CB -0.670 29.029 29.700 -0.001 0.000 0.745 119 E HN 0.623 nan 8.360 nan 0.000 0.458 120 D N 0.471 120.867 120.400 -0.006 0.000 2.117 120 D HA -0.169 4.471 4.640 0.000 0.000 0.197 120 D C 1.939 178.232 176.300 -0.011 0.000 0.987 120 D CA 0.877 54.874 54.000 -0.006 0.000 0.829 120 D CB -0.035 40.762 40.800 -0.004 0.000 0.961 120 D HN 0.186 nan 8.370 nan 0.000 0.460 121 L N 0.166 121.378 121.223 -0.019 0.000 2.083 121 L HA -0.081 4.259 4.340 0.000 0.000 0.209 121 L C 2.004 178.859 176.870 -0.025 0.000 1.083 121 L CA 1.363 56.186 54.840 -0.029 0.000 0.752 121 L CB -0.338 41.696 42.059 -0.043 0.000 0.899 121 L HN 0.193 nan 8.230 nan 0.000 0.433 122 L N -1.169 120.044 121.223 -0.017 0.000 2.046 122 L HA -0.267 4.073 4.340 0.000 0.000 0.208 122 L C 2.614 179.480 176.870 -0.005 0.000 1.077 122 L CA 1.501 56.336 54.840 -0.009 0.000 0.747 122 L CB -0.679 41.379 42.059 -0.002 0.000 0.896 122 L HN 0.355 nan 8.230 nan 0.000 0.432 123 Q N -0.199 119.599 119.800 -0.004 0.000 2.061 123 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 123 Q C 2.383 178.381 176.000 -0.002 0.000 0.984 123 Q CA 1.698 57.501 55.803 -0.000 0.000 0.846 123 Q CB -0.162 28.576 28.738 0.001 0.000 0.902 123 Q HN 0.422 nan 8.270 nan 0.000 0.421 124 R N 0.131 120.627 120.500 -0.008 0.000 2.081 124 R HA -0.101 4.239 4.340 0.000 0.000 0.235 124 R C 2.257 178.546 176.300 -0.018 0.000 1.131 124 R CA 1.265 57.358 56.100 -0.011 0.000 0.960 124 R CB -0.314 29.974 30.300 -0.020 0.000 0.856 124 R HN 0.287 nan 8.270 nan 0.000 0.436 125 I N 0.488 121.042 120.570 -0.026 0.000 2.202 125 I HA -0.272 3.898 4.170 0.000 0.000 0.242 125 I C 2.410 178.522 176.117 -0.008 0.000 1.091 125 I CA 1.354 62.637 61.300 -0.028 0.000 1.368 125 I CB -0.272 37.710 38.000 -0.030 0.000 1.058 125 I HN 0.132 nan 8.210 nan 0.000 0.410 126 R N 0.023 120.524 120.500 0.001 0.000 2.103 126 R HA -0.206 4.134 4.340 0.000 0.000 0.242 126 R C 2.438 178.745 176.300 0.012 0.000 1.142 126 R CA 2.145 58.251 56.100 0.011 0.000 0.960 126 R CB -0.816 29.491 30.300 0.012 0.000 0.858 126 R HN 0.438 nan 8.270 nan 0.000 0.439 127 T N -1.010 113.550 114.554 0.010 0.000 2.896 127 T HA -0.108 4.242 4.350 0.000 0.000 0.263 127 T C 2.051 176.764 174.700 0.021 0.000 1.050 127 T CA 1.712 63.821 62.100 0.016 0.000 1.140 127 T CB -0.169 68.709 68.868 0.016 0.000 0.877 127 T HN 0.368 nan 8.240 nan 0.000 0.457 128 T N -0.465 114.102 114.554 0.022 0.000 2.985 128 T HA 0.348 4.698 4.350 0.000 0.000 0.266 128 T C 1.840 176.555 174.700 0.026 0.000 1.076 128 T CA 1.110 63.233 62.100 0.040 0.000 1.135 128 T CB -0.486 68.428 68.868 0.077 0.000 0.890 128 T HN 0.424 nan 8.240 nan 0.000 0.480 129 A N 0.737 123.563 122.820 0.009 0.000 2.343 129 A HA 0.382 4.702 4.320 0.000 0.000 0.223 129 A C 0.872 178.470 177.584 0.023 0.000 1.214 129 A CA 0.300 52.341 52.037 0.007 0.000 0.900 129 A CB -0.492 18.497 19.000 -0.019 0.000 0.942 129 A HN 0.712 nan 8.150 nan 0.000 0.507 130 N N -0.499 118.215 118.700 0.023 0.000 2.725 130 N HA -0.139 4.601 4.740 0.000 0.000 0.256 130 N C -1.194 174.337 175.510 0.035 0.000 1.087 130 N CA 0.540 53.606 53.050 0.027 0.000 0.690 130 N CB -0.896 37.607 38.487 0.026 0.000 0.891 130 N HN 0.225 nan 8.380 nan 0.000 0.553 131 V N 1.629 121.564 119.914 0.034 0.000 3.049 131 V HA 0.535 4.655 4.120 0.000 0.000 0.309 131 V C -0.089 176.027 176.094 0.038 0.000 1.148 131 V CA -0.885 61.443 62.300 0.047 0.000 0.990 131 V CB 2.149 34.005 31.823 0.055 0.000 1.039 131 V HN 0.422 nan 8.190 nan 0.000 0.430 132 R N 1.404 121.928 120.500 0.039 0.000 2.532 132 R HA 0.804 5.144 4.340 0.000 0.000 0.272 132 R C -0.526 175.798 176.300 0.039 0.000 1.032 132 R CA -0.442 55.678 56.100 0.033 0.000 1.089 132 R CB 1.046 31.362 30.300 0.026 0.000 1.098 132 R HN 0.698 nan 8.270 nan 0.000 0.526 133 T N -1.268 113.306 114.554 0.034 0.000 2.887 133 T HA 0.467 4.817 4.350 0.000 0.000 0.288 133 T C -0.555 174.167 174.700 0.037 0.000 1.021 133 T CA -1.151 60.972 62.100 0.039 0.000 1.000 133 T CB 1.881 70.768 68.868 0.031 0.000 1.034 133 T HN 0.723 nan 8.240 nan 0.000 0.467 134 R N 1.552 122.079 120.500 0.045 0.000 2.483 134 R HA 0.559 4.899 4.340 0.000 0.000 0.303 134 R C -1.230 175.104 176.300 0.056 0.000 0.987 134 R CA -0.440 55.685 56.100 0.042 0.000 0.881 134 R CB 1.440 31.762 30.300 0.036 0.000 1.177 134 R HN 0.758 nan 8.270 nan 0.000 0.451 135 S N 1.984 117.714 115.700 0.050 0.000 2.489 135 S HA 0.404 4.874 4.470 0.000 0.000 0.291 135 S C -0.713 173.929 174.600 0.071 0.000 1.151 135 S CA -0.448 57.789 58.200 0.061 0.000 1.082 135 S CB 1.940 65.163 63.200 0.038 0.000 1.019 135 S HN 0.555 nan 8.310 nan 0.000 0.492 136 T N 3.819 118.438 114.554 0.108 0.000 2.864 136 T HA 0.320 4.670 4.350 0.000 0.000 0.310 136 T C 0.037 174.801 174.700 0.106 0.000 1.040 136 T CA -0.581 61.591 62.100 0.120 0.000 0.977 136 T CB 0.135 69.102 68.868 0.165 0.000 0.976 136 T HN 0.336 nan 8.240 nan 0.000 0.459 137 I N 3.291 123.894 120.570 0.054 0.000 2.752 137 I HA 0.135 4.305 4.170 0.000 0.000 0.287 137 I C 0.713 176.850 176.117 0.032 0.000 1.188 137 I CA -0.697 60.614 61.300 0.019 0.000 1.427 137 I CB -0.121 37.883 38.000 0.008 0.000 1.365 137 I HN 0.596 nan 8.210 nan 0.000 0.585 138 I N 6.682 127.244 120.570 -0.014 0.000 2.331 138 I HA 0.124 4.294 4.170 0.000 0.000 0.292 138 I C 1.098 177.205 176.117 -0.017 0.000 0.998 138 I CA -0.270 61.026 61.300 -0.006 0.000 1.267 138 I CB 1.176 39.122 38.000 -0.090 0.000 1.386 138 I HN 0.507 nan 8.210 nan 0.000 0.476 139 L N 5.049 126.273 121.223 0.002 0.000 2.202 139 L HA 0.155 4.496 4.340 0.000 0.000 0.205 139 L C 0.445 177.273 176.870 -0.070 0.000 1.083 139 L CA 0.608 55.438 54.840 -0.018 0.000 0.790 139 L CB -0.164 41.901 42.059 0.010 0.000 0.942 139 L HN 0.621 nan 8.230 nan 0.000 0.452 140 N N -1.689 116.948 118.700 -0.104 0.000 2.446 140 N HA 0.189 4.929 4.740 0.000 0.000 0.272 140 N C -1.254 174.079 175.510 -0.295 0.000 1.127 140 N CA -0.295 52.598 53.050 -0.261 0.000 0.896 140 N CB 1.853 40.065 38.487 -0.459 0.000 1.658 140 N HN -0.275 nan 8.380 nan 0.000 0.483 141 T N 3.720 118.096 114.554 -0.296 0.000 2.753 141 T HA 0.309 4.659 4.350 0.000 0.000 0.297 141 T C 0.727 175.247 174.700 -0.300 0.000 0.981 141 T CA -0.140 61.840 62.100 -0.201 0.000 0.956 141 T CB -0.038 68.772 68.868 -0.096 0.000 0.936 141 T HN 0.399 nan 8.240 nan 0.000 0.463 142 F N 1.994 121.855 119.950 -0.148 0.000 2.187 142 F HA 0.163 4.690 4.527 0.000 0.000 0.295 142 F C 0.485 176.286 175.800 0.001 0.000 1.091 142 F CA 0.351 58.277 58.000 -0.124 0.000 1.308 142 F CB 0.119 38.961 39.000 -0.263 0.000 1.030 142 F HN 0.608 nan 8.300 nan 0.000 0.487 143 Y N -2.732 117.696 120.300 0.213 0.000 2.604 143 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 143 Y C -0.583 175.380 175.900 0.106 0.000 1.158 143 Y CA -2.142 56.032 58.100 0.123 0.000 1.056 143 Y CB 0.679 39.204 38.460 0.109 0.000 1.330 143 Y HN -0.167 nan 8.280 nan 0.000 0.457 144 S N -0.798 115.036 115.700 0.223 0.000 2.671 144 S HA 0.491 4.961 4.470 0.000 0.000 0.277 144 S C -1.010 173.686 174.600 0.159 0.000 1.165 144 S CA -0.674 57.622 58.200 0.160 0.000 0.822 144 S CB 1.741 65.001 63.200 0.099 0.000 1.150 144 S HN 0.838 nan 8.310 nan 0.000 0.479 145 D N 0.869 121.350 120.400 0.135 0.000 2.737 145 D HA -0.164 4.476 4.640 0.000 0.000 0.233 145 D C 0.077 176.449 176.300 0.118 0.000 1.155 145 D CA 1.117 55.187 54.000 0.117 0.000 0.667 145 D CB -0.925 39.932 40.800 0.095 0.000 1.060 145 D HN 0.751 nan 8.370 nan 0.000 0.427 146 R N 0.626 121.210 120.500 0.140 0.000 2.429 146 R HA 0.194 4.534 4.340 0.000 0.000 0.302 146 R C -0.073 176.294 176.300 0.112 0.000 1.268 146 R CA -0.217 55.951 56.100 0.113 0.000 1.090 146 R CB 0.398 30.756 30.300 0.095 0.000 1.102 146 R HN 0.126 nan 8.270 nan 0.000 0.522 147 Q N 2.468 122.330 119.800 0.103 0.000 2.314 147 Q HA 0.043 4.383 4.340 0.000 0.000 0.258 147 Q C -0.770 175.318 176.000 0.146 0.000 0.954 147 Q CA -0.052 55.817 55.803 0.109 0.000 0.890 147 Q CB 0.956 29.739 28.738 0.075 0.000 1.210 147 Q HN 0.560 nan 8.270 nan 0.000 0.410 148 H N 2.062 121.150 119.070 0.029 0.000 2.646 148 H HA 0.402 4.958 4.556 0.000 0.000 0.328 148 H C -1.592 173.747 175.328 0.018 0.000 0.998 148 H CA -0.758 55.303 56.048 0.021 0.000 1.225 148 H CB 0.362 30.136 29.762 0.020 0.000 1.457 148 H HN 0.470 nan 8.280 nan 0.000 0.505 149 I N 8.976 129.398 120.570 -0.246 0.000 2.307 149 I HA 0.284 4.454 4.170 0.000 0.000 0.289 149 I C -1.940 173.932 176.117 -0.408 0.000 1.021 149 I CA -1.490 59.642 61.300 -0.280 0.000 1.224 149 I CB 1.161 39.100 38.000 -0.101 0.000 1.376 149 I HN 0.598 nan 8.210 nan 0.000 0.470 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 150 P CB 0.000 31.557 31.700 -0.239 0.000 0.726