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 1d6j_1_B DATA FIRST_RESID 8 DATA SEQUENCE HASALTRSER TELRNQRGLT IWLTGLSASG KSTLAVELEH QLVRDRRVHA DATA SEQUENCE YRLDGDNIRF GLNKDLGFSE ADRNENIRRI AEVAKLFADS NSIAITSFIS DATA SEQUENCE PYRKDRDTAR QLHEVATPGE ETGLPFVEVY VDVPVEVAEQ RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAPYEAPAN PEVHVKNYEL PVQDAVKQII DYLDTKGYLP DATA SEQUENCE AKK 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.322 175.328 -0.010 0.000 0.993 8 H CA 0.000 56.042 56.048 -0.009 0.000 1.023 8 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 9 A N -0.099 122.715 122.820 -0.009 0.000 2.013 9 A HA 0.531 4.852 4.320 0.001 0.000 0.204 9 A C 1.427 179.005 177.584 -0.010 0.000 1.262 9 A CA 1.278 53.310 52.037 -0.009 0.000 0.800 9 A CB 0.079 19.075 19.000 -0.007 0.000 0.909 9 A HN 1.178 nan 8.150 nan 0.000 0.472 10 S N 0.041 115.736 115.700 -0.010 0.000 2.279 10 S HA 0.653 5.124 4.470 0.001 0.000 0.176 10 S C -0.445 174.148 174.600 -0.011 0.000 1.554 10 S CA 0.158 58.352 58.200 -0.011 0.000 1.242 10 S CB 0.025 63.220 63.200 -0.009 0.000 1.163 10 S HN 0.929 nan 8.310 nan 0.000 0.449 11 A N 3.071 125.882 122.820 -0.014 0.000 2.312 11 A HA 0.879 5.199 4.320 0.001 0.000 0.328 11 A C -0.191 177.382 177.584 -0.017 0.000 1.158 11 A CA -0.644 51.385 52.037 -0.014 0.000 0.821 11 A CB 0.370 19.361 19.000 -0.015 0.000 1.170 11 A HN 1.595 nan 8.150 nan 0.000 0.490 12 L N 0.935 122.149 121.223 -0.016 0.000 2.785 12 L HA -0.117 4.223 4.340 0.001 0.000 0.590 12 L C 0.582 177.442 176.870 -0.016 0.000 1.000 12 L CA 1.478 56.308 54.840 -0.017 0.000 1.306 12 L CB -1.682 40.362 42.059 -0.024 0.000 1.738 12 L HN 1.330 nan 8.230 nan 0.000 0.846 13 T N 0.787 115.334 114.554 -0.011 0.000 2.936 13 T HA 0.599 4.950 4.350 0.001 0.000 0.282 13 T C 1.177 175.873 174.700 -0.007 0.000 1.003 13 T CA -0.165 61.929 62.100 -0.009 0.000 1.005 13 T CB 1.887 70.753 68.868 -0.004 0.000 1.097 13 T HN 0.665 nan 8.240 nan 0.000 0.532 14 R N 0.477 120.974 120.500 -0.005 0.000 2.094 14 R HA -0.139 4.202 4.340 0.001 0.000 0.239 14 R C 2.423 178.726 176.300 0.005 0.000 1.137 14 R CA 2.196 58.295 56.100 -0.001 0.000 0.943 14 R CB -0.861 29.442 30.300 0.005 0.000 0.850 14 R HN 0.701 nan 8.270 nan 0.000 0.433 15 S N 0.290 115.995 115.700 0.009 0.000 2.359 15 S HA -0.224 4.247 4.470 0.001 0.000 0.224 15 S C 1.756 176.362 174.600 0.010 0.000 1.035 15 S CA 1.686 59.894 58.200 0.013 0.000 1.018 15 S CB -0.322 62.885 63.200 0.013 0.000 0.876 15 S HN 0.494 nan 8.310 nan 0.000 0.448 16 E N 0.954 121.156 120.200 0.004 0.000 2.072 16 E HA -0.164 4.187 4.350 0.001 0.000 0.191 16 E C 2.350 178.950 176.600 0.000 0.000 0.985 16 E CA 0.742 57.144 56.400 0.002 0.000 0.801 16 E CB -0.052 29.647 29.700 -0.002 0.000 0.750 16 E HN 0.331 nan 8.360 nan 0.000 0.452 17 R N -0.191 120.307 120.500 -0.004 0.000 2.075 17 R HA -0.097 4.244 4.340 0.001 0.000 0.232 17 R C 2.196 178.497 176.300 0.001 0.000 1.126 17 R CA 1.827 57.922 56.100 -0.008 0.000 0.963 17 R CB -0.248 30.041 30.300 -0.018 0.000 0.858 17 R HN 0.161 nan 8.270 nan 0.000 0.435 18 T N 0.645 115.205 114.554 0.009 0.000 2.684 18 T HA -0.208 4.143 4.350 0.001 0.000 0.267 18 T C 1.567 176.281 174.700 0.024 0.000 1.036 18 T CA 1.762 63.875 62.100 0.021 0.000 1.148 18 T CB -0.229 68.656 68.868 0.029 0.000 0.863 18 T HN 0.445 nan 8.240 nan 0.000 0.436 19 E N 0.491 120.703 120.200 0.019 0.000 2.058 19 E HA -0.127 4.223 4.350 0.001 0.000 0.194 19 E C 2.062 178.672 176.600 0.016 0.000 0.997 19 E CA 1.051 57.462 56.400 0.018 0.000 0.801 19 E CB -0.204 29.504 29.700 0.014 0.000 0.746 19 E HN 0.441 nan 8.360 nan 0.000 0.450 20 L N -0.047 121.182 121.223 0.011 0.000 2.240 20 L HA -0.020 4.321 4.340 0.001 0.000 0.211 20 L C 2.550 179.427 176.870 0.012 0.000 1.106 20 L CA 0.469 55.315 54.840 0.009 0.000 0.793 20 L CB -0.118 41.942 42.059 0.001 0.000 0.927 20 L HN 0.012 nan 8.230 nan 0.000 0.446 21 R N -0.083 120.425 120.500 0.013 0.000 2.246 21 R HA 0.017 4.358 4.340 0.001 0.000 0.199 21 R C 0.312 176.633 176.300 0.036 0.000 0.984 21 R CA 0.067 56.179 56.100 0.020 0.000 1.015 21 R CB -0.582 29.725 30.300 0.011 0.000 0.930 21 R HN 0.412 nan 8.270 nan 0.000 0.475 22 N N 1.853 120.573 118.700 0.035 0.000 2.708 22 N HA -0.223 4.517 4.740 0.001 0.000 0.255 22 N C -1.199 174.344 175.510 0.055 0.000 1.046 22 N CA 0.834 53.908 53.050 0.042 0.000 0.715 22 N CB -0.480 38.030 38.487 0.038 0.000 0.895 22 N HN 0.538 nan 8.380 nan 0.000 0.545 23 Q N -0.907 118.930 119.800 0.062 0.000 2.889 23 Q HA 0.262 4.603 4.340 0.001 0.000 0.262 23 Q C -1.730 174.315 176.000 0.074 0.000 0.966 23 Q CA -1.036 54.815 55.803 0.080 0.000 0.858 23 Q CB 0.615 29.407 28.738 0.089 0.000 1.845 23 Q HN 0.211 nan 8.270 nan 0.000 0.464 24 R N 0.011 120.564 120.500 0.088 0.000 2.549 24 R HA 0.722 5.062 4.340 0.001 0.000 0.267 24 R C -0.011 176.300 176.300 0.019 0.000 1.045 24 R CA -0.134 55.998 56.100 0.052 0.000 1.115 24 R CB 1.530 31.866 30.300 0.061 0.000 1.121 24 R HN 0.743 nan 8.270 nan 0.000 0.543 25 G N 1.377 110.176 108.800 -0.001 0.000 2.371 25 G HA2 0.604 4.565 3.960 0.001 0.000 0.326 25 G HA3 0.604 4.565 3.960 0.001 0.000 0.326 25 G C -0.858 174.031 174.900 -0.018 0.000 1.127 25 G CA -0.527 44.586 45.100 0.022 0.000 0.885 25 G HN 0.529 nan 8.290 nan 0.000 0.477 26 L N -1.388 119.848 121.223 0.023 0.000 2.999 26 L HA 0.841 5.182 4.340 0.001 0.000 0.274 26 L C -0.743 176.184 176.870 0.095 0.000 1.044 26 L CA -1.142 53.705 54.840 0.013 0.000 0.943 26 L CB 1.561 43.489 42.059 -0.218 0.000 1.522 26 L HN 0.369 nan 8.230 nan 0.000 0.400 27 T N 1.412 116.009 114.554 0.071 0.000 2.824 27 T HA 0.703 5.053 4.350 0.001 0.000 0.282 27 T C -0.546 174.052 174.700 -0.170 0.000 0.993 27 T CA -0.153 61.958 62.100 0.018 0.000 0.967 27 T CB 1.325 70.241 68.868 0.080 0.000 0.960 27 T HN 0.463 nan 8.240 nan 0.000 0.441 28 I N 2.773 123.267 120.570 -0.127 0.000 2.354 28 I HA 0.295 4.466 4.170 0.001 0.000 0.286 28 I C -0.694 175.325 176.117 -0.164 0.000 1.007 28 I CA -0.705 60.502 61.300 -0.155 0.000 1.167 28 I CB 1.074 39.035 38.000 -0.066 0.000 1.320 28 I HN 0.478 nan 8.210 nan 0.000 0.458 29 W N 8.653 129.702 121.300 -0.418 0.000 2.291 29 W HA 0.445 5.105 4.660 0.001 0.000 0.312 29 W C -1.467 174.978 176.519 -0.122 0.000 1.061 29 W CA -0.869 56.326 57.345 -0.251 0.000 1.296 29 W CB 1.301 30.565 29.460 -0.328 0.000 1.223 29 W HN 0.302 nan 8.180 nan 0.000 0.421 30 L N 5.723 126.919 121.223 -0.044 0.000 2.261 30 L HA 0.229 4.569 4.340 0.001 0.000 0.289 30 L C 0.839 177.814 176.870 0.174 0.000 1.059 30 L CA 0.204 55.078 54.840 0.055 0.000 0.816 30 L CB 1.191 43.230 42.059 -0.033 0.000 1.191 30 L HN 0.208 nan 8.230 nan 0.000 0.431 31 T N 2.087 116.816 114.554 0.291 0.000 2.918 31 T HA 0.910 5.261 4.350 0.001 0.000 0.286 31 T C -0.141 174.734 174.700 0.292 0.000 1.026 31 T CA 0.022 62.333 62.100 0.350 0.000 1.031 31 T CB 1.442 70.541 68.868 0.384 0.000 1.046 31 T HN 0.855 nan 8.240 nan 0.000 0.479 32 G N 2.212 111.100 108.800 0.147 0.000 2.336 32 G HA2 0.309 4.269 3.960 0.001 0.000 0.300 32 G HA3 0.309 4.269 3.960 0.001 0.000 0.300 32 G C -1.405 173.107 174.900 -0.647 0.000 1.375 32 G CA -1.010 43.912 45.100 -0.297 0.000 0.885 32 G HN 0.898 nan 8.290 nan 0.000 0.599 33 L N 0.674 121.445 121.223 -0.753 0.000 2.492 33 L HA 0.128 4.469 4.340 0.001 0.000 0.280 33 L C 2.109 178.841 176.870 -0.230 0.000 1.240 33 L CA 0.057 54.619 54.840 -0.462 0.000 0.831 33 L CB 0.488 42.375 42.059 -0.287 0.000 1.100 33 L HN 0.651 nan 8.230 nan 0.000 0.505 34 S N 1.349 116.953 115.700 -0.161 0.000 2.402 34 S HA -0.195 4.276 4.470 0.001 0.000 0.233 34 S C 1.405 175.947 174.600 -0.097 0.000 1.030 34 S CA 1.481 59.609 58.200 -0.120 0.000 1.003 34 S CB -0.212 62.926 63.200 -0.104 0.000 0.813 34 S HN 0.777 nan 8.310 nan 0.000 0.477 35 A N 1.142 123.909 122.820 -0.088 0.000 2.460 35 A HA 0.313 4.634 4.320 0.001 0.000 0.258 35 A C 1.806 179.353 177.584 -0.062 0.000 1.300 35 A CA 0.404 52.402 52.037 -0.064 0.000 0.913 35 A CB -0.371 18.602 19.000 -0.046 0.000 1.031 35 A HN 0.461 nan 8.150 nan 0.000 0.512 36 S N -1.424 114.226 115.700 -0.082 0.000 2.555 36 S HA 0.280 4.750 4.470 0.001 0.000 0.230 36 S C 1.515 176.079 174.600 -0.060 0.000 0.978 36 S CA 1.064 59.221 58.200 -0.073 0.000 0.934 36 S CB -0.388 62.753 63.200 -0.098 0.000 0.766 36 S HN 1.829 nan 8.310 nan 0.000 0.533 37 G N 2.231 110.995 108.800 -0.060 0.000 2.157 37 G HA2 -0.364 3.597 3.960 0.001 0.000 0.248 37 G HA3 -0.364 3.597 3.960 0.001 0.000 0.248 37 G C 0.745 175.614 174.900 -0.052 0.000 0.979 37 G CA 0.491 45.558 45.100 -0.055 0.000 0.650 37 G HN 0.750 nan 8.290 nan 0.000 0.529 38 K N 0.315 120.682 120.400 -0.054 0.000 2.057 38 K HA 0.002 4.323 4.320 0.001 0.000 0.207 38 K C 2.344 178.909 176.600 -0.058 0.000 1.049 38 K CA 1.928 58.186 56.287 -0.048 0.000 0.931 38 K CB -0.503 31.973 32.500 -0.040 0.000 0.714 38 K HN 0.275 nan 8.250 nan 0.000 0.440 39 S N 0.977 116.639 115.700 -0.064 0.000 2.383 39 S HA -0.137 4.334 4.470 0.001 0.000 0.229 39 S C 2.006 176.573 174.600 -0.055 0.000 1.030 39 S CA 1.843 60.004 58.200 -0.066 0.000 1.002 39 S CB -0.575 62.589 63.200 -0.060 0.000 0.829 39 S HN 0.448 nan 8.310 nan 0.000 0.467 40 T N 2.900 117.425 114.554 -0.047 0.000 2.737 40 T HA 0.070 4.420 4.350 0.001 0.000 0.265 40 T C 1.749 176.428 174.700 -0.035 0.000 1.038 40 T CA 0.942 63.018 62.100 -0.039 0.000 1.144 40 T CB -0.445 68.398 68.868 -0.042 0.000 0.866 40 T HN 0.258 nan 8.240 nan 0.000 0.434 41 L N 0.744 121.944 121.223 -0.038 0.000 2.083 41 L HA -0.107 4.234 4.340 0.001 0.000 0.209 41 L C 3.026 179.877 176.870 -0.032 0.000 1.083 41 L CA 1.144 55.965 54.840 -0.031 0.000 0.752 41 L CB -0.718 41.323 42.059 -0.029 0.000 0.899 41 L HN 0.246 nan 8.230 nan 0.000 0.433 42 A N -0.064 122.725 122.820 -0.052 0.000 1.858 42 A HA -0.159 4.161 4.320 0.001 0.000 0.216 42 A C 2.352 179.900 177.584 -0.060 0.000 1.190 42 A CA 1.878 53.870 52.037 -0.075 0.000 0.617 42 A CB -0.884 18.049 19.000 -0.111 0.000 0.827 42 A HN 0.165 nan 8.150 nan 0.000 0.443 43 V N 0.236 120.125 119.914 -0.042 0.000 2.255 43 V HA -0.292 3.829 4.120 0.001 0.000 0.247 43 V C 2.665 178.808 176.094 0.082 0.000 1.051 43 V CA 2.617 64.917 62.300 0.001 0.000 1.018 43 V CB -0.825 31.012 31.823 0.022 0.000 0.641 43 V HN 0.773 nan 8.190 nan 0.000 0.445 44 E N 0.239 120.472 120.200 0.054 0.000 2.110 44 E HA -0.230 4.121 4.350 0.001 0.000 0.193 44 E C 1.918 178.558 176.600 0.066 0.000 0.988 44 E CA 1.430 57.865 56.400 0.059 0.000 0.804 44 E CB -0.473 29.222 29.700 -0.007 0.000 0.745 44 E HN 0.425 nan 8.360 nan 0.000 0.458 45 L N 1.207 122.446 121.223 0.027 0.000 2.017 45 L HA -0.148 4.193 4.340 0.001 0.000 0.208 45 L C 2.285 179.168 176.870 0.021 0.000 1.073 45 L CA 2.472 57.325 54.840 0.020 0.000 0.745 45 L CB -0.824 41.234 42.059 -0.001 0.000 0.894 45 L HN 0.334 nan 8.230 nan 0.000 0.432 46 E N -1.435 118.760 120.200 -0.009 0.000 2.058 46 E HA -0.312 4.039 4.350 0.001 0.000 0.194 46 E C 2.142 178.727 176.600 -0.024 0.000 0.997 46 E CA 1.636 58.007 56.400 -0.050 0.000 0.801 46 E CB -0.236 29.389 29.700 -0.126 0.000 0.746 46 E HN 0.709 nan 8.360 nan 0.000 0.450 47 H N 0.223 119.269 119.070 -0.040 0.000 2.265 47 H HA -0.157 4.400 4.556 0.001 0.000 0.293 47 H C 2.446 177.764 175.328 -0.016 0.000 1.089 47 H CA 2.395 58.426 56.048 -0.027 0.000 1.244 47 H CB 0.032 29.778 29.762 -0.026 0.000 1.355 47 H HN 0.235 nan 8.280 nan 0.000 0.485 48 Q N -0.076 119.809 119.800 0.142 0.000 2.050 48 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 48 Q C 2.542 178.575 176.000 0.055 0.000 0.980 48 Q CA 1.421 57.270 55.803 0.077 0.000 0.840 48 Q CB -0.127 28.642 28.738 0.051 0.000 0.898 48 Q HN 0.473 nan 8.270 nan 0.000 0.424 49 L N -0.145 121.105 121.223 0.045 0.000 2.012 49 L HA -0.216 4.125 4.340 0.001 0.000 0.210 49 L C 2.396 179.285 176.870 0.031 0.000 1.073 49 L CA 0.956 55.820 54.840 0.041 0.000 0.748 49 L CB -0.512 41.571 42.059 0.040 0.000 0.891 49 L HN 0.109 nan 8.230 nan 0.000 0.431 50 V N -0.413 119.506 119.914 0.009 0.000 2.270 50 V HA -0.259 3.862 4.120 0.001 0.000 0.245 50 V C 2.591 178.692 176.094 0.011 0.000 1.043 50 V CA 1.920 64.213 62.300 -0.011 0.000 1.014 50 V CB -0.562 31.223 31.823 -0.063 0.000 0.645 50 V HN 0.421 nan 8.190 nan 0.000 0.447 51 R N 0.347 120.866 120.500 0.030 0.000 2.078 51 R HA -0.144 4.197 4.340 0.001 0.000 0.224 51 R C 2.131 178.454 176.300 0.038 0.000 1.149 51 R CA 2.174 58.301 56.100 0.044 0.000 0.916 51 R CB -0.517 29.831 30.300 0.079 0.000 0.821 51 R HN 0.505 nan 8.270 nan 0.000 0.434 52 D N 0.085 120.510 120.400 0.042 0.000 2.144 52 D HA -0.122 4.518 4.640 0.001 0.000 0.200 52 D C 1.716 178.036 176.300 0.032 0.000 0.978 52 D CA 0.997 55.017 54.000 0.033 0.000 0.833 52 D CB -0.110 40.709 40.800 0.031 0.000 0.961 52 D HN 0.181 nan 8.370 nan 0.000 0.470 53 R N -0.290 120.232 120.500 0.037 0.000 2.334 53 R HA 0.200 4.541 4.340 0.001 0.000 0.216 53 R C 0.898 177.222 176.300 0.041 0.000 0.905 53 R CA 0.513 56.636 56.100 0.039 0.000 1.064 53 R CB -0.608 29.719 30.300 0.046 0.000 1.046 53 R HN 0.163 nan 8.270 nan 0.000 0.508 54 R N 0.113 120.635 120.500 0.037 0.000 3.525 54 R HA -0.149 4.192 4.340 0.001 0.000 0.276 54 R C -0.071 176.259 176.300 0.051 0.000 1.116 54 R CA 1.173 57.296 56.100 0.038 0.000 0.745 54 R CB -3.232 nan 30.300 nan 0.000 1.185 54 R HN 0.093 nan 8.270 nan 0.000 0.454 55 V N 0.340 120.288 119.914 0.056 0.000 3.019 55 V HA 0.647 4.767 4.120 0.001 0.000 0.317 55 V C 0.150 176.305 176.094 0.101 0.000 1.094 55 V CA -0.794 61.557 62.300 0.086 0.000 1.000 55 V CB 1.960 33.836 31.823 0.089 0.000 1.060 55 V HN 0.699 nan 8.190 nan 0.000 0.443 56 H N 3.098 122.208 119.070 0.067 0.000 2.668 56 H HA 0.694 5.250 4.556 0.001 0.000 0.303 56 H C -0.371 175.021 175.328 0.106 0.000 1.074 56 H CA 0.422 56.521 56.048 0.086 0.000 1.406 56 H CB 1.098 30.915 29.762 0.091 0.000 1.442 56 H HN 0.824 nan 8.280 nan 0.000 0.482 57 A N 5.250 128.044 122.820 -0.043 0.000 2.539 57 A HA 0.513 4.834 4.320 0.001 0.000 0.296 57 A C -2.197 175.408 177.584 0.036 0.000 1.073 57 A CA -0.656 51.428 52.037 0.077 0.000 0.700 57 A CB 1.870 20.886 19.000 0.026 0.000 1.296 57 A HN 0.653 nan 8.150 nan 0.000 0.405 58 Y N 0.626 120.851 120.300 -0.125 0.000 2.401 58 Y HA 0.547 5.097 4.550 0.001 0.000 0.330 58 Y C -0.211 175.511 175.900 -0.296 0.000 1.071 58 Y CA -0.538 57.408 58.100 -0.257 0.000 1.049 58 Y CB 1.586 39.808 38.460 -0.395 0.000 1.239 58 Y HN 0.809 nan 8.280 nan 0.000 0.437 59 R N 6.258 126.276 120.500 -0.804 0.000 2.248 59 R HA 0.407 4.748 4.340 0.001 0.000 0.328 59 R C -1.011 174.811 176.300 -0.798 0.000 1.067 59 R CA -0.180 55.538 56.100 -0.637 0.000 0.924 59 R CB 0.252 30.282 30.300 -0.449 0.000 1.013 59 R HN 0.849 nan 8.270 nan 0.000 0.454 60 L N 5.130 126.052 121.223 -0.501 0.000 2.719 60 L HA 0.296 4.637 4.340 0.001 0.000 0.236 60 L C -0.655 176.075 176.870 -0.232 0.000 1.285 60 L CA -0.081 54.552 54.840 -0.346 0.000 1.222 60 L CB 0.076 41.994 42.059 -0.235 0.000 1.493 60 L HN 0.543 nan 8.230 nan 0.000 0.415 61 D N 0.337 120.605 120.400 -0.221 0.000 2.547 61 D HA 0.794 5.434 4.640 0.001 0.000 0.231 61 D C 0.112 176.373 176.300 -0.065 0.000 1.099 61 D CA 0.057 53.998 54.000 -0.098 0.000 0.901 61 D CB 2.693 43.428 40.800 -0.109 0.000 1.478 61 D HN 0.285 nan 8.370 nan 0.000 0.471 62 G N 0.946 109.758 108.800 0.021 0.000 2.462 62 G HA2 -0.158 3.803 3.960 0.001 0.000 0.685 62 G HA3 -0.158 3.803 3.960 0.001 0.000 0.685 62 G C 0.104 175.073 174.900 0.115 0.000 1.295 62 G CA -0.509 44.619 45.100 0.047 0.000 0.941 62 G HN 0.362 nan 8.290 nan 0.000 0.554 63 D N 0.419 120.910 120.400 0.151 0.000 2.218 63 D HA -0.111 4.530 4.640 0.001 0.000 0.204 63 D C 2.436 178.892 176.300 0.261 0.000 0.976 63 D CA 1.504 55.676 54.000 0.286 0.000 0.853 63 D CB -0.080 40.834 40.800 0.190 0.000 0.939 63 D HN 0.520 nan 8.370 nan 0.000 0.481 64 N N 0.907 119.694 118.700 0.145 0.000 2.149 64 N HA -0.181 4.559 4.740 0.001 0.000 0.188 64 N C 1.769 177.356 175.510 0.129 0.000 1.019 64 N CA 0.814 53.942 53.050 0.131 0.000 0.857 64 N CB -0.358 38.195 38.487 0.111 0.000 0.997 64 N HN 0.216 nan 8.380 nan 0.000 0.426 65 I N 1.392 122.021 120.570 0.099 0.000 2.235 65 I HA -0.076 4.094 4.170 0.001 0.000 0.241 65 I C 2.773 178.908 176.117 0.030 0.000 1.085 65 I CA 0.604 61.936 61.300 0.054 0.000 1.378 65 I CB -0.838 37.166 38.000 0.007 0.000 1.076 65 I HN 0.205 nan 8.210 nan 0.000 0.415 66 R N 0.580 121.105 120.500 0.042 0.000 2.127 66 R HA -0.179 4.161 4.340 0.001 0.000 0.238 66 R C 1.515 177.636 176.300 -0.300 0.000 1.134 66 R CA 1.858 57.896 56.100 -0.104 0.000 0.975 66 R CB -0.194 30.064 30.300 -0.070 0.000 0.865 66 R HN 0.201 nan 8.270 nan 0.000 0.447 67 F N -1.128 118.836 119.950 0.024 0.000 2.661 67 F HA 0.400 4.927 4.527 0.001 0.000 0.306 67 F C 1.331 177.140 175.800 0.015 0.000 1.094 67 F CA 0.063 58.072 58.000 0.015 0.000 1.254 67 F CB 1.320 40.329 39.000 0.015 0.000 1.040 67 F HN 0.149 nan 8.300 nan 0.000 0.562 68 G N -0.248 108.630 108.800 0.129 0.000 2.560 68 G HA2 0.073 4.034 3.960 0.001 0.000 0.212 68 G HA3 0.073 4.034 3.960 0.001 0.000 0.212 68 G C 0.987 175.915 174.900 0.046 0.000 2.038 68 G CA 0.020 45.176 45.100 0.094 0.000 0.728 68 G HN 0.068 nan 8.290 nan 0.000 0.784 69 L N 0.951 122.198 121.223 0.040 0.000 2.081 69 L HA 0.061 4.401 4.340 0.001 0.000 0.212 69 L C 1.050 177.914 176.870 -0.010 0.000 1.080 69 L CA 1.787 56.639 54.840 0.020 0.000 0.754 69 L CB -0.406 41.670 42.059 0.029 0.000 0.893 69 L HN 0.182 nan 8.230 nan 0.000 0.433 70 N N -0.126 118.554 118.700 -0.034 0.000 2.320 70 N HA 0.034 4.774 4.740 0.001 0.000 0.237 70 N C 1.038 176.489 175.510 -0.099 0.000 1.129 70 N CA 0.352 53.361 53.050 -0.068 0.000 0.854 70 N CB 0.018 38.446 38.487 -0.099 0.000 1.083 70 N HN 0.605 nan 8.380 nan 0.000 0.504 71 K N 0.071 120.425 120.400 -0.075 0.000 2.362 71 K HA -0.082 4.239 4.320 0.001 0.000 0.200 71 K C 0.517 177.057 176.600 -0.099 0.000 1.046 71 K CA 1.147 57.370 56.287 -0.107 0.000 0.952 71 K CB 0.075 32.564 32.500 -0.017 0.000 0.753 71 K HN 0.028 nan 8.250 nan 0.000 0.466 72 D N 1.089 121.448 120.400 -0.069 0.000 2.340 72 D HA -0.009 4.632 4.640 0.001 0.000 0.220 72 D C 0.423 176.682 176.300 -0.070 0.000 1.039 72 D CA 0.029 53.995 54.000 -0.057 0.000 0.866 72 D CB 0.018 40.798 40.800 -0.032 0.000 0.913 72 D HN 0.233 nan 8.370 nan 0.000 0.523 73 L N 0.202 121.371 121.223 -0.091 0.000 2.325 73 L HA 0.636 4.977 4.340 0.001 0.000 0.278 73 L C 1.006 177.792 176.870 -0.140 0.000 1.023 73 L CA -0.822 53.970 54.840 -0.080 0.000 0.811 73 L CB 2.142 44.172 42.059 -0.047 0.000 1.249 73 L HN -0.032 nan 8.230 nan 0.000 0.431 74 G N 0.571 109.293 108.800 -0.129 0.000 3.175 74 G HA2 0.349 4.309 3.960 0.001 0.000 0.153 74 G HA3 0.349 4.309 3.960 0.001 0.000 0.153 74 G C 0.112 174.935 174.900 -0.127 0.000 1.216 74 G CA -0.297 44.642 45.100 -0.268 0.000 0.943 74 G HN 0.509 nan 8.290 nan 0.000 0.611 75 F N 0.501 120.464 119.950 0.022 0.000 2.776 75 F HA 0.289 4.817 4.527 0.001 0.000 0.300 75 F C 1.908 177.731 175.800 0.037 0.000 1.116 75 F CA -0.233 57.785 58.000 0.030 0.000 1.375 75 F CB 0.612 39.625 39.000 0.020 0.000 1.109 75 F HN 0.174 nan 8.300 nan 0.000 0.585 76 S N 1.204 117.011 115.700 0.178 0.000 2.542 76 S HA -0.187 4.284 4.470 0.001 0.000 0.287 76 S C 1.478 176.154 174.600 0.127 0.000 1.315 76 S CA 0.057 58.328 58.200 0.118 0.000 1.037 76 S CB 0.664 63.908 63.200 0.073 0.000 0.822 76 S HN 0.535 nan 8.310 nan 0.000 0.513 77 E N 2.668 122.930 120.200 0.103 0.000 2.112 77 E HA -0.048 4.303 4.350 0.001 0.000 0.190 77 E C 2.042 178.701 176.600 0.099 0.000 0.979 77 E CA 0.909 57.373 56.400 0.107 0.000 0.814 77 E CB -0.331 29.424 29.700 0.092 0.000 0.762 77 E HN 0.762 nan 8.360 nan 0.000 0.460 78 A N 1.116 123.982 122.820 0.076 0.000 1.969 78 A HA -0.181 4.140 4.320 0.001 0.000 0.218 78 A C 1.697 179.323 177.584 0.070 0.000 1.169 78 A CA 1.725 53.800 52.037 0.063 0.000 0.635 78 A CB -0.346 18.680 19.000 0.044 0.000 0.810 78 A HN 0.233 nan 8.150 nan 0.000 0.445 79 D N -0.879 119.568 120.400 0.078 0.000 2.149 79 D HA -0.095 4.545 4.640 0.001 0.000 0.201 79 D C 2.074 178.445 176.300 0.118 0.000 0.972 79 D CA 0.966 55.010 54.000 0.074 0.000 0.835 79 D CB -0.294 40.541 40.800 0.058 0.000 0.966 79 D HN 0.490 nan 8.370 nan 0.000 0.476 80 R N 0.678 121.274 120.500 0.161 0.000 2.083 80 R HA -0.127 4.213 4.340 0.001 0.000 0.237 80 R C 1.658 178.085 176.300 0.211 0.000 1.137 80 R CA 1.285 57.521 56.100 0.227 0.000 0.951 80 R CB -0.003 30.418 30.300 0.201 0.000 0.851 80 R HN 0.081 nan 8.270 nan 0.000 0.434 81 N N 0.638 119.428 118.700 0.150 0.000 2.166 81 N HA -0.189 4.552 4.740 0.001 0.000 0.186 81 N C 1.632 177.197 175.510 0.092 0.000 1.019 81 N CA 1.323 54.447 53.050 0.123 0.000 0.856 81 N CB -0.272 38.268 38.487 0.089 0.000 0.993 81 N HN 0.299 nan 8.380 nan 0.000 0.426 82 E N 1.273 121.515 120.200 0.070 0.000 2.106 82 E HA -0.023 4.327 4.350 0.001 0.000 0.192 82 E C 1.556 178.163 176.600 0.011 0.000 0.984 82 E CA 0.886 57.307 56.400 0.036 0.000 0.806 82 E CB -0.299 29.416 29.700 0.026 0.000 0.750 82 E HN 0.232 nan 8.360 nan 0.000 0.458 83 N N 0.130 118.838 118.700 0.013 0.000 2.043 83 N HA -0.159 4.581 4.740 0.001 0.000 0.193 83 N C 1.963 177.345 175.510 -0.212 0.000 1.037 83 N CA 1.719 54.688 53.050 -0.135 0.000 0.851 83 N CB -0.212 38.226 38.487 -0.081 0.000 1.027 83 N HN 0.263 nan 8.380 nan 0.000 0.422 84 I N 0.987 121.562 120.570 0.007 0.000 2.226 84 I HA -0.241 3.930 4.170 0.001 0.000 0.245 84 I C 2.708 178.912 176.117 0.144 0.000 1.100 84 I CA 0.894 62.293 61.300 0.165 0.000 1.374 84 I CB -0.228 37.944 38.000 0.287 0.000 1.057 84 I HN 0.123 nan 8.210 nan 0.000 0.413 85 R N 1.103 121.649 120.500 0.078 0.000 2.081 85 R HA -0.149 4.191 4.340 0.001 0.000 0.235 85 R C 2.484 178.825 176.300 0.067 0.000 1.131 85 R CA 1.444 57.582 56.100 0.063 0.000 0.960 85 R CB -0.083 30.238 30.300 0.034 0.000 0.856 85 R HN 0.292 nan 8.270 nan 0.000 0.436 86 R N 0.005 120.523 120.500 0.030 0.000 2.075 86 R HA -0.060 4.280 4.340 0.001 0.000 0.232 86 R C 2.373 178.704 176.300 0.052 0.000 1.126 86 R CA 1.461 57.576 56.100 0.024 0.000 0.963 86 R CB -0.301 29.988 30.300 -0.017 0.000 0.858 86 R HN 0.290 nan 8.270 nan 0.000 0.435 87 I N 0.675 121.258 120.570 0.021 0.000 2.286 87 I HA -0.253 3.918 4.170 0.001 0.000 0.248 87 I C 2.556 178.824 176.117 0.252 0.000 1.115 87 I CA 1.161 62.493 61.300 0.054 0.000 1.392 87 I CB -0.307 37.633 38.000 -0.100 0.000 1.065 87 I HN 0.187 nan 8.210 nan 0.000 0.418 88 A N 0.134 123.178 122.820 0.373 0.000 1.933 88 A HA -0.179 4.142 4.320 0.001 0.000 0.218 88 A C 2.239 180.021 177.584 0.331 0.000 1.175 88 A CA 1.391 53.731 52.037 0.505 0.000 0.628 88 A CB -0.348 18.861 19.000 0.347 0.000 0.814 88 A HN 0.330 nan 8.150 nan 0.000 0.444 89 E N -0.200 120.109 120.200 0.181 0.000 2.107 89 E HA -0.082 4.268 4.350 0.001 0.000 0.191 89 E C 2.179 178.854 176.600 0.125 0.000 0.982 89 E CA 1.188 57.647 56.400 0.099 0.000 0.809 89 E CB -0.408 29.326 29.700 0.057 0.000 0.756 89 E HN 0.396 nan 8.360 nan 0.000 0.459 90 V N 1.588 121.605 119.914 0.171 0.000 2.427 90 V HA -0.208 3.913 4.120 0.001 0.000 0.248 90 V C 2.426 178.746 176.094 0.377 0.000 1.051 90 V CA 1.640 64.082 62.300 0.236 0.000 1.048 90 V CB -0.735 31.231 31.823 0.238 0.000 0.666 90 V HN 0.220 nan 8.190 nan 0.000 0.456 91 A N -0.200 122.836 122.820 0.360 0.000 1.933 91 A HA -0.256 4.065 4.320 0.001 0.000 0.218 91 A C 2.340 180.178 177.584 0.424 0.000 1.175 91 A CA 2.088 54.384 52.037 0.431 0.000 0.628 91 A CB -0.461 18.828 19.000 0.482 0.000 0.814 91 A HN 0.519 nan 8.150 nan 0.000 0.444 92 K N -0.240 120.289 120.400 0.214 0.000 2.097 92 K HA -0.056 4.264 4.320 0.001 0.000 0.206 92 K C 1.829 178.438 176.600 0.016 0.000 1.049 92 K CA 1.153 57.382 56.287 -0.096 0.000 0.933 92 K CB -0.284 32.001 32.500 -0.360 0.000 0.717 92 K HN 0.501 nan 8.250 nan 0.000 0.442 93 L N -0.065 121.191 121.223 0.055 0.000 2.017 93 L HA -0.169 4.172 4.340 0.001 0.000 0.208 93 L C 2.284 179.109 176.870 -0.075 0.000 1.073 93 L CA 1.266 56.085 54.840 -0.034 0.000 0.745 93 L CB -0.484 41.535 42.059 -0.066 0.000 0.894 93 L HN 0.136 nan 8.230 nan 0.000 0.432 94 F N 0.144 120.124 119.950 0.050 0.000 2.126 94 F HA -0.246 4.282 4.527 0.001 0.000 0.299 94 F C 2.618 178.448 175.800 0.050 0.000 1.096 94 F CA 1.459 59.494 58.000 0.057 0.000 1.255 94 F CB -0.636 38.446 39.000 0.136 0.000 0.997 94 F HN 0.020 nan 8.300 nan 0.000 0.479 95 A N -0.641 122.326 122.820 0.246 0.000 1.969 95 A HA -0.236 4.085 4.320 0.001 0.000 0.218 95 A C 1.845 179.467 177.584 0.063 0.000 1.169 95 A CA 1.960 54.093 52.037 0.161 0.000 0.635 95 A CB -0.917 18.208 19.000 0.208 0.000 0.810 95 A HN 0.374 nan 8.150 nan 0.000 0.445 96 D N 0.027 120.437 120.400 0.018 0.000 2.178 96 D HA -0.124 4.517 4.640 0.001 0.000 0.202 96 D C 2.048 178.319 176.300 -0.048 0.000 0.974 96 D CA 1.610 55.596 54.000 -0.024 0.000 0.841 96 D CB -0.054 40.716 40.800 -0.050 0.000 0.953 96 D HN 0.467 nan 8.370 nan 0.000 0.478 97 S N -0.957 114.696 115.700 -0.080 0.000 2.603 97 S HA 0.015 4.486 4.470 0.001 0.000 0.220 97 S C 0.327 174.873 174.600 -0.090 0.000 0.967 97 S CA 0.081 58.206 58.200 -0.125 0.000 0.920 97 S CB -0.542 62.513 63.200 -0.241 0.000 0.773 97 S HN 0.282 nan 8.310 nan 0.000 0.529 98 N N 0.454 119.137 118.700 -0.027 0.000 2.780 98 N HA -0.144 4.596 4.740 0.001 0.000 0.247 98 N C -0.720 174.810 175.510 0.034 0.000 1.076 98 N CA 0.934 53.987 53.050 0.005 0.000 0.688 98 N CB -1.622 36.862 38.487 -0.005 0.000 0.957 98 N HN 0.523 nan 8.380 nan 0.000 0.551 99 S N -0.462 115.294 115.700 0.094 0.000 2.638 99 S HA 0.783 5.254 4.470 0.001 0.000 0.302 99 S C -0.557 174.189 174.600 0.243 0.000 1.096 99 S CA -0.844 57.496 58.200 0.233 0.000 0.953 99 S CB 1.184 64.613 63.200 0.382 0.000 1.107 99 S HN 0.230 nan 8.310 nan 0.000 0.503 100 I N 2.928 123.651 120.570 0.254 0.000 2.330 100 I HA 0.429 4.599 4.170 0.001 0.000 0.286 100 I C 0.377 176.578 176.117 0.141 0.000 1.025 100 I CA -0.631 60.764 61.300 0.158 0.000 1.197 100 I CB 1.094 39.159 38.000 0.109 0.000 1.358 100 I HN 0.690 nan 8.210 nan 0.000 0.467 101 A N 8.065 130.967 122.820 0.136 0.000 2.363 101 A HA 0.758 5.079 4.320 0.001 0.000 0.270 101 A C -0.391 177.168 177.584 -0.042 0.000 1.121 101 A CA -0.191 51.875 52.037 0.048 0.000 0.800 101 A CB 0.421 19.523 19.000 0.171 0.000 1.052 101 A HN 0.713 nan 8.150 nan 0.000 0.493 102 I N 1.303 121.784 120.570 -0.149 0.000 2.466 102 I HA 0.494 4.665 4.170 0.001 0.000 0.289 102 I C -0.022 175.929 176.117 -0.278 0.000 1.026 102 I CA -0.128 61.061 61.300 -0.185 0.000 1.078 102 I CB 2.503 40.403 38.000 -0.167 0.000 1.249 102 I HN 0.662 nan 8.210 nan 0.000 0.429 103 T N 2.292 116.627 114.554 -0.365 0.000 2.923 103 T HA 0.389 4.739 4.350 0.001 0.000 0.311 103 T C 0.047 174.429 174.700 -0.531 0.000 1.183 103 T CA -0.378 61.432 62.100 -0.483 0.000 1.020 103 T CB 1.468 69.916 68.868 -0.701 0.000 1.165 103 T HN 0.633 nan 8.240 nan 0.000 0.482 104 S N 2.912 118.402 115.700 -0.350 0.000 2.749 104 S HA 0.340 4.810 4.470 0.001 0.000 0.246 104 S C 0.175 174.681 174.600 -0.156 0.000 1.023 104 S CA -0.535 57.520 58.200 -0.243 0.000 1.012 104 S CB -0.485 62.630 63.200 -0.142 0.000 0.942 104 S HN 0.597 nan 8.310 nan 0.000 0.531 105 F N 3.093 122.852 119.950 -0.319 0.000 2.642 105 F HA 0.173 4.700 4.527 0.001 0.000 0.371 105 F C 0.543 176.369 175.800 0.043 0.000 1.120 105 F CA -0.943 56.982 58.000 -0.125 0.000 1.331 105 F CB 0.304 39.236 39.000 -0.114 0.000 1.044 105 F HN 0.314 nan 8.300 nan 0.000 0.594 106 I N 5.604 125.707 120.570 -0.778 0.000 2.742 106 I HA 0.045 4.216 4.170 0.001 0.000 0.287 106 I C -0.454 175.618 176.117 -0.075 0.000 1.186 106 I CA 0.603 61.655 61.300 -0.413 0.000 1.417 106 I CB -0.090 37.603 38.000 -0.512 0.000 1.377 106 I HN 0.699 nan 8.210 nan 0.000 0.556 107 S N 6.278 122.047 115.700 0.116 0.000 2.680 107 S HA 0.311 4.781 4.470 0.001 0.000 0.140 107 S C -1.871 172.747 174.600 0.030 0.000 1.357 107 S CA -0.833 57.474 58.200 0.178 0.000 1.201 107 S CB 0.764 64.225 63.200 0.434 0.000 1.547 107 S HN 0.508 nan 8.310 nan 0.000 0.411 108 P HA -0.081 nan 4.420 nan 0.000 0.217 108 P C -0.230 176.750 177.300 -0.534 0.000 1.148 108 P CA 1.222 64.107 63.100 -0.359 0.000 0.828 108 P CB -0.165 31.105 31.700 -0.717 0.000 0.783 109 Y N -1.756 118.484 120.300 -0.100 0.000 2.419 109 Y HA 0.373 4.923 4.550 0.001 0.000 0.328 109 Y C 2.081 177.872 175.900 -0.182 0.000 1.162 109 Y CA -1.330 56.669 58.100 -0.167 0.000 1.174 109 Y CB 1.050 39.450 38.460 -0.100 0.000 1.228 109 Y HN -0.376 nan 8.280 nan 0.000 0.473 110 R N 0.754 121.245 120.500 -0.015 0.000 2.092 110 R HA -0.155 4.186 4.340 0.001 0.000 0.231 110 R C 1.801 178.051 176.300 -0.082 0.000 1.119 110 R CA 1.825 57.867 56.100 -0.096 0.000 0.970 110 R CB -0.197 30.034 30.300 -0.115 0.000 0.864 110 R HN 0.690 nan 8.270 nan 0.000 0.440 111 K N 0.604 120.983 120.400 -0.036 0.000 2.103 111 K HA -0.141 4.179 4.320 0.001 0.000 0.207 111 K C 1.320 177.880 176.600 -0.067 0.000 1.048 111 K CA 1.857 58.112 56.287 -0.052 0.000 0.930 111 K CB -0.176 32.306 32.500 -0.030 0.000 0.716 111 K HN -0.010 nan 8.250 nan 0.000 0.444 112 D N 1.204 121.592 120.400 -0.019 0.000 2.087 112 D HA -0.137 4.504 4.640 0.001 0.000 0.192 112 D C 2.086 178.241 176.300 -0.243 0.000 0.993 112 D CA 1.479 55.448 54.000 -0.053 0.000 0.828 112 D CB -0.182 40.637 40.800 0.032 0.000 0.968 112 D HN 0.188 nan 8.370 nan 0.000 0.448 113 R N 0.506 120.822 120.500 -0.306 0.000 2.115 113 R HA -0.030 4.311 4.340 0.001 0.000 0.226 113 R C 1.708 177.704 176.300 -0.506 0.000 1.100 113 R CA 0.869 56.648 56.100 -0.536 0.000 0.980 113 R CB -0.166 29.935 30.300 -0.332 0.000 0.875 113 R HN 0.142 nan 8.270 nan 0.000 0.445 114 D N -0.598 119.612 120.400 -0.317 0.000 2.178 114 D HA -0.104 4.537 4.640 0.001 0.000 0.202 114 D C 1.550 177.662 176.300 -0.314 0.000 0.974 114 D CA 1.348 55.175 54.000 -0.288 0.000 0.841 114 D CB -0.232 40.465 40.800 -0.173 0.000 0.953 114 D HN 0.143 nan 8.370 nan 0.000 0.478 115 T N 0.431 114.822 114.554 -0.271 0.000 2.708 115 T HA -0.111 4.240 4.350 0.001 0.000 0.266 115 T C 1.987 176.516 174.700 -0.285 0.000 1.037 115 T CA 1.521 63.493 62.100 -0.213 0.000 1.146 115 T CB -0.232 68.553 68.868 -0.139 0.000 0.865 115 T HN 0.194 nan 8.240 nan 0.000 0.435 116 A N 1.463 124.012 122.820 -0.452 0.000 1.902 116 A HA -0.087 4.233 4.320 0.001 0.000 0.217 116 A C 2.283 179.436 177.584 -0.718 0.000 1.181 116 A CA 1.711 53.452 52.037 -0.492 0.000 0.623 116 A CB -0.556 17.979 19.000 -0.775 0.000 0.818 116 A HN 0.411 nan 8.150 nan 0.000 0.443 117 R N -0.764 118.990 120.500 -1.242 0.000 2.081 117 R HA -0.181 4.160 4.340 0.001 0.000 0.235 117 R C 2.457 178.509 176.300 -0.413 0.000 1.131 117 R CA 1.615 56.971 56.100 -1.239 0.000 0.960 117 R CB -0.303 29.456 30.300 -0.901 0.000 0.856 117 R HN 0.628 nan 8.270 nan 0.000 0.436 118 Q N 1.091 120.713 119.800 -0.297 0.000 2.077 118 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 118 Q C 2.107 178.061 176.000 -0.076 0.000 0.989 118 Q CA 1.893 57.610 55.803 -0.142 0.000 0.853 118 Q CB -0.260 28.403 28.738 -0.126 0.000 0.907 118 Q HN 0.494 nan 8.270 nan 0.000 0.418 119 L N -0.432 120.752 121.223 -0.065 0.000 2.083 119 L HA -0.199 4.141 4.340 0.001 0.000 0.209 119 L C 2.395 179.244 176.870 -0.034 0.000 1.083 119 L CA 1.481 56.299 54.840 -0.037 0.000 0.752 119 L CB -0.679 41.366 42.059 -0.024 0.000 0.899 119 L HN 0.275 nan 8.230 nan 0.000 0.433 120 H N -0.041 119.000 119.070 -0.049 0.000 2.395 120 H HA -0.081 4.476 4.556 0.001 0.000 0.299 120 H C 2.028 177.375 175.328 0.032 0.000 1.070 120 H CA 1.163 57.235 56.048 0.039 0.000 1.356 120 H CB 0.081 29.932 29.762 0.148 0.000 1.401 120 H HN 0.345 nan 8.280 nan 0.000 0.524 121 E N 0.248 120.517 120.200 0.115 0.000 2.427 121 E HA 0.017 4.368 4.350 0.001 0.000 0.196 121 E C -0.093 176.527 176.600 0.034 0.000 1.028 121 E CA -0.004 56.440 56.400 0.074 0.000 0.864 121 E CB 0.510 30.241 29.700 0.052 0.000 0.813 121 E HN 0.071 nan 8.360 nan 0.000 0.514 122 V N 2.432 122.353 119.914 0.012 0.000 2.479 122 V HA 0.071 4.192 4.120 0.001 0.000 0.281 122 V C 0.413 176.507 176.094 -0.001 0.000 1.031 122 V CA -0.296 62.003 62.300 -0.003 0.000 1.038 122 V CB 0.501 32.313 31.823 -0.018 0.000 0.981 122 V HN 0.206 nan 8.190 nan 0.000 0.478 123 A N 5.012 127.834 122.820 0.004 0.000 2.572 123 A HA 0.402 4.723 4.320 0.001 0.000 0.256 123 A C 0.948 178.529 177.584 -0.005 0.000 1.041 123 A CA 0.798 52.837 52.037 0.004 0.000 0.790 123 A CB -0.675 18.328 19.000 0.005 0.000 0.947 123 A HN 1.175 nan 8.150 nan 0.000 0.518 124 T N 4.177 118.727 114.554 -0.006 0.000 2.899 124 T HA 0.547 4.897 4.350 0.001 0.000 0.295 124 T C -1.573 173.120 174.700 -0.011 0.000 1.033 124 T CA -1.781 60.310 62.100 -0.014 0.000 1.084 124 T CB -0.107 68.750 68.868 -0.018 0.000 0.979 124 T HN 0.601 nan 8.240 nan 0.000 0.532 125 P HA 0.118 nan 4.420 nan 0.000 0.255 125 P C 1.085 178.378 177.300 -0.010 0.000 1.161 125 P CA 1.368 64.460 63.100 -0.013 0.000 0.768 125 P CB 0.071 31.761 31.700 -0.017 0.000 0.746 126 G N 2.989 111.785 108.800 -0.007 0.000 2.420 126 G HA2 -0.192 3.769 3.960 0.001 0.000 0.221 126 G HA3 -0.192 3.769 3.960 0.001 0.000 0.221 126 G C 0.073 174.972 174.900 -0.001 0.000 1.117 126 G CA -0.277 44.820 45.100 -0.005 0.000 0.657 126 G HN 0.554 nan 8.290 nan 0.000 0.512 127 E N 1.687 121.887 120.200 0.000 0.000 2.313 127 E HA 0.540 4.890 4.350 0.001 0.000 0.272 127 E C 0.783 177.388 176.600 0.007 0.000 1.038 127 E CA 0.465 56.868 56.400 0.006 0.000 0.863 127 E CB 1.160 30.865 29.700 0.008 0.000 1.060 127 E HN 0.729 nan 8.360 nan 0.000 0.402 128 E N 1.212 121.419 120.200 0.012 0.000 2.349 128 E HA 0.126 4.477 4.350 0.001 0.000 0.201 128 E C 0.268 176.879 176.600 0.018 0.000 1.087 128 E CA -0.155 56.253 56.400 0.012 0.000 1.128 128 E CB 0.490 30.197 29.700 0.013 0.000 1.188 128 E HN 0.267 nan 8.360 nan 0.000 0.445 129 T N -2.058 112.509 114.554 0.021 0.000 2.868 129 T HA 0.610 4.961 4.350 0.001 0.000 0.306 129 T C 0.539 175.258 174.700 0.032 0.000 1.224 129 T CA 0.182 62.300 62.100 0.031 0.000 1.012 129 T CB 1.442 70.333 68.868 0.040 0.000 1.221 129 T HN 0.388 nan 8.240 nan 0.000 0.499 130 G N 1.158 109.985 108.800 0.045 0.000 2.531 130 G HA2 0.689 4.649 3.960 0.001 0.000 0.253 130 G HA3 0.689 4.649 3.960 0.001 0.000 0.253 130 G C -1.067 173.877 174.900 0.073 0.000 1.439 130 G CA -0.641 44.492 45.100 0.054 0.000 1.056 130 G HN 0.729 nan 8.290 nan 0.000 0.555 131 L N 0.085 121.376 121.223 0.114 0.000 2.370 131 L HA 0.398 4.739 4.340 0.001 0.000 0.266 131 L C -2.374 174.611 176.870 0.191 0.000 1.002 131 L CA -1.816 53.100 54.840 0.127 0.000 0.818 131 L CB 2.782 44.920 42.059 0.133 0.000 1.325 131 L HN 0.241 nan 8.230 nan 0.000 0.418 132 P HA 0.010 nan 4.420 nan 0.000 0.264 132 P C -1.254 176.144 177.300 0.163 0.000 1.193 132 P CA 0.231 63.389 63.100 0.096 0.000 0.763 132 P CB 0.146 31.744 31.700 -0.169 0.000 0.810 133 F N 4.837 124.810 119.950 0.038 0.000 2.382 133 F HA 0.357 4.884 4.527 0.001 0.000 0.361 133 F C -0.813 175.005 175.800 0.031 0.000 1.109 133 F CA -0.888 57.078 58.000 -0.058 0.000 1.031 133 F CB 0.951 39.879 39.000 -0.121 0.000 1.234 133 F HN -0.043 nan 8.300 nan 0.000 0.445 134 V N 6.125 125.816 119.914 -0.372 0.000 2.304 134 V HA 0.188 4.309 4.120 0.001 0.000 0.269 134 V C -0.002 175.882 176.094 -0.351 0.000 1.036 134 V CA -0.633 61.544 62.300 -0.206 0.000 0.840 134 V CB 0.961 32.779 31.823 -0.008 0.000 1.036 134 V HN 0.688 nan 8.190 nan 0.000 0.466 135 E N 4.279 124.354 120.200 -0.210 0.000 2.105 135 E HA 0.356 4.707 4.350 0.001 0.000 0.285 135 E C -1.006 175.582 176.600 -0.019 0.000 1.055 135 E CA -0.391 55.964 56.400 -0.075 0.000 0.843 135 E CB 1.238 30.991 29.700 0.088 0.000 1.067 135 E HN 0.516 nan 8.360 nan 0.000 0.398 136 V N 6.291 126.218 119.914 0.022 0.000 2.348 136 V HA 0.044 4.165 4.120 0.001 0.000 0.270 136 V C -0.399 175.787 176.094 0.154 0.000 1.037 136 V CA -0.748 61.579 62.300 0.045 0.000 0.872 136 V CB 0.356 32.191 31.823 0.020 0.000 1.002 136 V HN 0.581 nan 8.190 nan 0.000 0.464 137 Y N 5.752 126.038 120.300 -0.024 0.000 2.486 137 Y HA 0.372 4.923 4.550 0.001 0.000 0.348 137 Y C 0.089 175.993 175.900 0.007 0.000 1.000 137 Y CA -1.005 57.075 58.100 -0.034 0.000 1.253 137 Y CB 1.185 39.511 38.460 -0.222 0.000 1.140 137 Y HN 0.382 nan 8.280 nan 0.000 0.526 138 V N 7.363 127.373 119.914 0.159 0.000 2.284 138 V HA 0.079 4.199 4.120 0.001 0.000 0.260 138 V C -0.041 175.952 176.094 -0.168 0.000 1.084 138 V CA -0.621 61.666 62.300 -0.022 0.000 0.894 138 V CB 0.378 32.204 31.823 0.006 0.000 1.119 138 V HN 0.602 nan 8.190 nan 0.000 0.484 139 D N 4.179 124.325 120.400 -0.424 0.000 2.295 139 D HA 0.452 5.092 4.640 0.001 0.000 0.248 139 D C -0.647 175.547 176.300 -0.176 0.000 1.154 139 D CA 0.199 53.859 54.000 -0.565 0.000 0.857 139 D CB 1.668 42.042 40.800 -0.709 0.000 1.117 139 D HN 0.259 nan 8.370 nan 0.000 0.468 140 V N 5.717 125.576 119.914 -0.092 0.000 2.925 140 V HA 0.453 4.573 4.120 0.001 0.000 0.311 140 V C -2.121 173.980 176.094 0.011 0.000 1.104 140 V CA -1.487 60.819 62.300 0.010 0.000 0.954 140 V CB 2.433 34.267 31.823 0.019 0.000 1.022 140 V HN 0.541 nan 8.190 nan 0.000 0.427 141 P HA 0.192 nan 4.420 nan 0.000 0.274 141 P C 0.961 178.264 177.300 0.005 0.000 1.231 141 P CA 0.010 63.103 63.100 -0.011 0.000 0.790 141 P CB 1.208 32.856 31.700 -0.087 0.000 0.951 142 V N 1.879 121.804 119.914 0.019 0.000 2.332 142 V HA -0.254 3.866 4.120 0.001 0.000 0.248 142 V C 2.515 178.613 176.094 0.007 0.000 1.055 142 V CA 2.239 64.551 62.300 0.020 0.000 1.038 142 V CB -1.194 30.652 31.823 0.038 0.000 0.651 142 V HN 0.633 nan 8.190 nan 0.000 0.450 143 E N 0.413 120.612 120.200 -0.002 0.000 2.153 143 E HA -0.166 4.184 4.350 0.001 0.000 0.194 143 E C 2.262 178.867 176.600 0.008 0.000 0.988 143 E CA 1.448 57.846 56.400 -0.003 0.000 0.811 143 E CB -0.889 28.800 29.700 -0.017 0.000 0.746 143 E HN 0.501 nan 8.360 nan 0.000 0.466 144 V N 2.138 122.063 119.914 0.019 0.000 2.358 144 V HA -0.221 3.900 4.120 0.001 0.000 0.246 144 V C 2.651 178.772 176.094 0.044 0.000 1.047 144 V CA 1.814 64.156 62.300 0.071 0.000 1.035 144 V CB -0.922 30.998 31.823 0.162 0.000 0.658 144 V HN 0.376 nan 8.190 nan 0.000 0.452 145 A N 0.206 123.038 122.820 0.019 0.000 1.845 145 A HA -0.251 4.069 4.320 0.001 0.000 0.215 145 A C 2.017 179.597 177.584 -0.007 0.000 1.195 145 A CA 1.797 53.831 52.037 -0.006 0.000 0.616 145 A CB -0.657 18.325 19.000 -0.030 0.000 0.832 145 A HN 0.625 nan 8.150 nan 0.000 0.443 146 E N -0.098 120.100 120.200 -0.003 0.000 2.501 146 E HA -0.101 4.250 4.350 0.001 0.000 0.203 146 E C 1.510 178.110 176.600 -0.000 0.000 1.072 146 E CA 0.606 57.004 56.400 -0.004 0.000 0.885 146 E CB -0.597 29.103 29.700 -0.000 0.000 0.813 146 E HN 0.784 nan 8.360 nan 0.000 0.556 147 Q N 1.603 121.406 119.800 0.005 0.000 2.292 147 Q HA 0.082 4.422 4.340 0.001 0.000 0.235 147 Q C 0.132 176.132 176.000 -0.000 0.000 0.910 147 Q CA 0.349 56.157 55.803 0.008 0.000 0.952 147 Q CB -0.716 28.035 28.738 0.021 0.000 1.089 147 Q HN 0.255 nan 8.270 nan 0.000 0.431 171 P HA 0.526 nan 4.420 nan 0.000 0.290 171 P C -0.506 176.923 177.300 0.215 0.000 1.275 171 P CA -0.492 62.714 63.100 0.177 0.000 0.841 171 P CB 0.356 32.130 31.700 0.123 0.000 1.042 172 Y N 1.420 121.744 120.300 0.041 0.000 2.811 172 Y HA -0.016 4.535 4.550 0.001 0.000 0.334 172 Y C 0.076 176.005 175.900 0.048 0.000 1.247 172 Y CA 0.566 58.663 58.100 -0.004 0.000 1.526 172 Y CB 0.399 38.850 38.460 -0.015 0.000 1.284 172 Y HN 0.358 nan 8.280 nan 0.000 0.586 173 E N 5.328 125.022 120.200 -0.844 0.000 2.114 173 E HA 0.533 4.884 4.350 0.001 0.000 0.266 173 E C -0.653 175.351 176.600 -0.994 0.000 0.896 173 E CA -0.870 55.175 56.400 -0.592 0.000 0.750 173 E CB 1.117 30.676 29.700 -0.235 0.000 1.121 173 E HN 0.802 nan 8.360 nan 0.000 0.413 174 A N 4.970 127.431 122.820 -0.598 0.000 2.425 174 A HA 0.276 4.596 4.320 0.001 0.000 0.242 174 A C -2.016 175.258 177.584 -0.516 0.000 1.077 174 A CA -1.021 50.663 52.037 -0.588 0.000 0.781 174 A CB -0.221 18.587 19.000 -0.320 0.000 1.020 174 A HN 0.386 nan 8.150 nan 0.000 0.494 175 P HA 0.223 nan 4.420 nan 0.000 0.275 175 P C 0.620 177.799 177.300 -0.201 0.000 1.227 175 P CA 0.438 63.353 63.100 -0.307 0.000 0.781 175 P CB 1.335 32.887 31.700 -0.247 0.000 0.906 176 A N 3.996 126.743 122.820 -0.121 0.000 1.865 176 A HA -0.171 4.150 4.320 0.001 0.000 0.217 176 A C 1.257 178.826 177.584 -0.025 0.000 1.191 176 A CA 1.503 53.504 52.037 -0.061 0.000 0.623 176 A CB -0.787 18.186 19.000 -0.046 0.000 0.826 176 A HN 0.785 nan 8.150 nan 0.000 0.444 177 N N -0.041 118.646 118.700 -0.021 0.000 2.725 177 N HA 0.218 4.958 4.740 0.001 0.000 0.248 177 N C -3.128 172.392 175.510 0.017 0.000 1.402 177 N CA -1.128 51.930 53.050 0.014 0.000 0.766 177 N CB 1.151 39.653 38.487 0.025 0.000 1.223 177 N HN 0.188 nan 8.380 nan 0.000 0.515 178 P HA 0.165 nan 4.420 nan 0.000 0.272 178 P C 0.239 177.528 177.300 -0.017 0.000 1.223 178 P CA 0.003 63.106 63.100 0.006 0.000 0.784 178 P CB 1.533 33.243 31.700 0.016 0.000 0.923 179 E N 0.398 120.548 120.200 -0.083 0.000 2.106 179 E HA -0.025 4.326 4.350 0.001 0.000 0.192 179 E C 0.286 176.620 176.600 -0.443 0.000 0.984 179 E CA 1.152 57.396 56.400 -0.259 0.000 0.806 179 E CB -0.137 29.361 29.700 -0.336 0.000 0.750 179 E HN 0.253 nan 8.360 nan 0.000 0.458 180 V N -0.107 119.639 119.914 -0.280 0.000 2.709 180 V HA 0.292 4.412 4.120 0.001 0.000 0.308 180 V C -1.009 175.113 176.094 0.046 0.000 1.062 180 V CA -0.881 61.316 62.300 -0.172 0.000 0.901 180 V CB 1.752 33.459 31.823 -0.192 0.000 1.003 180 V HN 0.153 nan 8.190 nan 0.000 0.425 181 H N 2.989 122.051 119.070 -0.013 0.000 2.762 181 H HA 0.679 5.236 4.556 0.001 0.000 0.310 181 H C -1.385 173.921 175.328 -0.036 0.000 1.004 181 H CA -0.640 55.420 56.048 0.021 0.000 1.267 181 H CB 1.676 31.468 29.762 0.051 0.000 1.437 181 H HN 0.494 nan 8.280 nan 0.000 0.498 182 V N 6.556 126.589 119.914 0.198 0.000 2.350 182 V HA 0.128 4.249 4.120 0.001 0.000 0.276 182 V C 0.012 176.120 176.094 0.023 0.000 1.028 182 V CA -0.813 61.525 62.300 0.063 0.000 0.860 182 V CB 1.089 32.924 31.823 0.021 0.000 0.990 182 V HN 0.690 nan 8.190 nan 0.000 0.453 183 K N 3.923 124.299 120.400 -0.039 0.000 2.183 183 K HA 0.198 4.519 4.320 0.001 0.000 0.272 183 K C 0.622 177.209 176.600 -0.022 0.000 1.113 183 K CA -0.019 56.232 56.287 -0.060 0.000 0.949 183 K CB 0.296 32.739 32.500 -0.096 0.000 1.365 183 K HN 0.512 nan 8.250 nan 0.000 0.420 184 N N 1.272 119.959 118.700 -0.022 0.000 2.398 184 N HA -0.103 4.638 4.740 0.001 0.000 0.188 184 N C -0.202 175.303 175.510 -0.008 0.000 1.122 184 N CA 0.016 53.053 53.050 -0.023 0.000 0.866 184 N CB -0.042 38.420 38.487 -0.041 0.000 0.970 184 N HN 0.386 nan 8.380 nan 0.000 0.462 185 Y N 2.047 122.310 120.300 -0.061 0.000 2.721 185 Y HA 0.116 4.667 4.550 0.001 0.000 0.329 185 Y C 1.038 176.913 175.900 -0.041 0.000 1.211 185 Y CA 0.689 58.760 58.100 -0.049 0.000 1.512 185 Y CB -0.359 38.075 38.460 -0.044 0.000 1.249 185 Y HN 0.349 nan 8.280 nan 0.000 0.549 186 E N 3.370 123.054 120.200 -0.859 0.000 2.325 186 E HA -0.255 4.095 4.350 0.001 0.000 0.232 186 E C -0.923 175.525 176.600 -0.253 0.000 1.276 186 E CA 1.150 57.196 56.400 -0.589 0.000 0.717 186 E CB -2.260 27.019 29.700 -0.701 0.000 1.192 186 E HN 0.663 nan 8.360 nan 0.000 0.380 187 L N -0.986 120.136 121.223 -0.168 0.000 2.307 187 L HA 0.750 5.091 4.340 0.001 0.000 0.284 187 L C -2.433 174.386 176.870 -0.085 0.000 1.023 187 L CA -2.308 52.477 54.840 -0.092 0.000 0.810 187 L CB 1.888 43.913 42.059 -0.057 0.000 1.231 187 L HN -0.008 nan 8.230 nan 0.000 0.423 188 P HA 0.116 nan 4.420 nan 0.000 0.271 188 P C 0.951 178.222 177.300 -0.049 0.000 1.216 188 P CA -0.431 62.633 63.100 -0.060 0.000 0.776 188 P CB 0.826 32.497 31.700 -0.049 0.000 0.881 189 V N 1.763 121.647 119.914 -0.050 0.000 2.278 189 V HA -0.303 3.818 4.120 0.001 0.000 0.251 189 V C 2.280 178.355 176.094 -0.032 0.000 1.062 189 V CA 1.850 64.124 62.300 -0.042 0.000 1.038 189 V CB -0.909 30.886 31.823 -0.046 0.000 0.646 189 V HN 0.597 nan 8.190 nan 0.000 0.447 190 Q N -0.345 119.436 119.800 -0.032 0.000 2.135 190 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 190 Q C 1.952 177.943 176.000 -0.015 0.000 0.981 190 Q CA 1.702 57.491 55.803 -0.024 0.000 0.856 190 Q CB -0.694 28.028 28.738 -0.026 0.000 0.902 190 Q HN 0.688 nan 8.270 nan 0.000 0.425 191 D N 0.614 121.003 120.400 -0.018 0.000 2.149 191 D HA -0.046 4.594 4.640 0.001 0.000 0.201 191 D C 1.784 178.081 176.300 -0.005 0.000 0.972 191 D CA 1.221 55.214 54.000 -0.012 0.000 0.835 191 D CB 0.053 40.842 40.800 -0.018 0.000 0.966 191 D HN 0.227 nan 8.370 nan 0.000 0.476 192 A N 1.147 123.961 122.820 -0.011 0.000 1.858 192 A HA -0.129 4.191 4.320 0.001 0.000 0.216 192 A C 2.597 180.187 177.584 0.009 0.000 1.190 192 A CA 1.170 53.205 52.037 -0.004 0.000 0.617 192 A CB -0.888 18.104 19.000 -0.015 0.000 0.827 192 A HN 0.105 nan 8.150 nan 0.000 0.443 193 V N 0.492 120.409 119.914 0.005 0.000 2.287 193 V HA -0.320 3.801 4.120 0.001 0.000 0.248 193 V C 2.590 178.701 176.094 0.028 0.000 1.053 193 V CA 2.554 64.864 62.300 0.015 0.000 1.027 193 V CB -0.720 31.108 31.823 0.008 0.000 0.646 193 V HN 0.734 nan 8.190 nan 0.000 0.447 194 K N -0.131 120.282 120.400 0.021 0.000 2.063 194 K HA -0.295 4.026 4.320 0.001 0.000 0.208 194 K C 2.312 178.938 176.600 0.043 0.000 1.048 194 K CA 2.147 58.450 56.287 0.027 0.000 0.928 194 K CB -0.248 32.262 32.500 0.016 0.000 0.713 194 K HN 0.552 nan 8.250 nan 0.000 0.442 195 Q N 0.472 120.297 119.800 0.041 0.000 2.135 195 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 195 Q C 1.995 178.054 176.000 0.098 0.000 0.981 195 Q CA 1.710 57.549 55.803 0.060 0.000 0.856 195 Q CB -0.067 28.696 28.738 0.043 0.000 0.902 195 Q HN 0.446 nan 8.270 nan 0.000 0.425 196 I N 0.304 120.924 120.570 0.084 0.000 2.163 196 I HA -0.286 3.885 4.170 0.001 0.000 0.240 196 I C 2.232 178.446 176.117 0.162 0.000 1.081 196 I CA 0.948 62.319 61.300 0.118 0.000 1.353 196 I CB -0.199 37.846 38.000 0.075 0.000 1.054 196 I HN 0.246 nan 8.210 nan 0.000 0.407 197 I N 0.753 121.387 120.570 0.107 0.000 2.226 197 I HA -0.301 3.870 4.170 0.001 0.000 0.245 197 I C 2.013 178.179 176.117 0.083 0.000 1.100 197 I CA 1.349 62.707 61.300 0.097 0.000 1.374 197 I CB -0.681 37.358 38.000 0.064 0.000 1.057 197 I HN 0.281 nan 8.210 nan 0.000 0.413 198 D N 0.331 120.775 120.400 0.075 0.000 2.149 198 D HA -0.250 4.391 4.640 0.001 0.000 0.198 198 D C 1.928 178.249 176.300 0.034 0.000 0.990 198 D CA 1.379 55.406 54.000 0.044 0.000 0.839 198 D CB -0.532 40.295 40.800 0.044 0.000 0.948 198 D HN 0.419 nan 8.370 nan 0.000 0.460 199 Y N 1.698 122.004 120.300 0.011 0.000 2.181 199 Y HA -0.166 4.384 4.550 0.001 0.000 0.288 199 Y C 2.172 178.058 175.900 -0.022 0.000 1.146 199 Y CA 1.218 59.320 58.100 0.003 0.000 1.164 199 Y CB -0.395 38.084 38.460 0.032 0.000 0.982 199 Y HN -0.099 nan 8.280 nan 0.000 0.515 200 L N -0.081 121.131 121.223 -0.018 0.000 2.042 200 L HA -0.268 4.073 4.340 0.001 0.000 0.210 200 L C 2.149 178.874 176.870 -0.241 0.000 1.076 200 L CA 1.704 56.522 54.840 -0.038 0.000 0.749 200 L CB -0.710 41.454 42.059 0.174 0.000 0.893 200 L HN 0.234 nan 8.230 nan 0.000 0.432 201 D N -0.385 119.926 120.400 -0.148 0.000 2.144 201 D HA -0.157 4.483 4.640 0.001 0.000 0.199 201 D C 2.236 178.397 176.300 -0.231 0.000 0.984 201 D CA 1.982 55.894 54.000 -0.146 0.000 0.834 201 D CB -0.156 40.603 40.800 -0.068 0.000 0.955 201 D HN 0.412 nan 8.370 nan 0.000 0.465 202 T N -1.339 113.037 114.554 -0.296 0.000 2.977 202 T HA -0.091 4.260 4.350 0.001 0.000 0.271 202 T C 1.542 176.007 174.700 -0.393 0.000 1.105 202 T CA 0.793 62.718 62.100 -0.292 0.000 1.116 202 T CB 0.119 68.818 68.868 -0.281 0.000 0.878 202 T HN -0.117 nan 8.240 nan 0.000 0.509 203 K N 0.220 120.256 120.400 -0.606 0.000 2.354 203 K HA 0.316 4.637 4.320 0.001 0.000 0.194 203 K C 1.796 178.039 176.600 -0.595 0.000 1.045 203 K CA 0.695 56.503 56.287 -0.798 0.000 1.026 203 K CB 0.101 31.620 32.500 -1.634 0.000 0.866 203 K HN 0.549 nan 8.250 nan 0.000 0.530 204 G N 1.225 109.803 108.800 -0.369 0.000 2.162 204 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 204 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 204 G C 0.883 175.791 174.900 0.013 0.000 0.976 204 G CA 0.569 45.586 45.100 -0.138 0.000 0.655 204 G HN 0.414 nan 8.290 nan 0.000 0.533 205 Y N -0.215 120.074 120.300 -0.020 0.000 2.298 205 Y HA 0.033 4.584 4.550 0.001 0.000 0.287 205 Y C 1.905 177.819 175.900 0.024 0.000 1.164 205 Y CA 0.560 58.668 58.100 0.013 0.000 1.229 205 Y CB -0.052 38.422 38.460 0.024 0.000 0.977 205 Y HN 0.302 nan 8.280 nan 0.000 0.538 206 L N 0.273 121.590 121.223 0.156 0.000 2.331 206 L HA 0.391 4.731 4.340 0.001 0.000 0.268 206 L C -2.238 174.673 176.870 0.068 0.000 1.015 206 L CA -2.293 52.611 54.840 0.106 0.000 0.807 206 L CB 1.057 43.169 42.059 0.087 0.000 1.293 206 L HN -0.240 nan 8.230 nan 0.000 0.451 207 P HA 0.271 nan 4.420 nan 0.000 0.290 207 P C -1.056 176.263 177.300 0.032 0.000 1.275 207 P CA -0.524 62.602 63.100 0.044 0.000 0.841 207 P CB 1.489 33.217 31.700 0.046 0.000 1.042 208 A N 3.303 126.136 122.820 0.023 0.000 2.587 208 A HA 0.042 4.363 4.320 0.001 0.000 0.235 208 A C 0.311 177.906 177.584 0.019 0.000 1.044 208 A CA 0.123 52.170 52.037 0.016 0.000 0.754 208 A CB -0.633 18.374 19.000 0.012 0.000 0.968 208 A HN 0.457 nan 8.150 nan 0.000 0.509 209 K N 1.564 121.974 120.400 0.017 0.000 2.542 209 K HA 0.373 4.693 4.320 0.001 0.000 0.276 209 K C 0.847 177.457 176.600 0.016 0.000 0.963 209 K CA 0.881 57.179 56.287 0.018 0.000 0.975 209 K CB -0.271 32.237 32.500 0.014 0.000 0.901 209 K HN 0.843 nan 8.250 nan 0.000 0.506 210 K N 0.000 120.410 120.400 0.017 0.000 2.780 210 K HA 0.000 4.321 4.320 0.001 0.000 0.191 210 K CA 0.000 56.296 56.287 0.015 0.000 0.838 210 K CB 0.000 32.510 32.500 0.017 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543