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 3laj_1_C DATA FIRST_RESID 15 DATA SEQUENCE AANRAGRQAR IVAILSSAQV RSQNELAALL AAEGIEVTQA TLSRDLEELG DATA SEQUENCE AVKLRGADGG TGIYVVPEXX XXXXXVSGGT DRMARLLGEL LVSTDDSGNL DATA SEQUENCE AVLRTPPGAA HYLASAIDRA ALPQVVGTIA GDDTILVVAR EPTTGAQLAG DATA SEQUENCE MFENLR 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.584 177.584 -0.001 0.000 1.274 15 A CA 0.000 52.037 52.037 0.001 0.000 0.836 15 A CB 0.000 19.000 19.000 0.001 0.000 0.831 16 A N 2.360 125.180 122.820 -0.001 0.000 2.469 16 A HA 0.891 5.211 4.320 -0.000 0.000 0.299 16 A C -0.382 177.200 177.584 -0.003 0.000 1.098 16 A CA -0.745 51.291 52.037 -0.002 0.000 0.737 16 A CB 1.027 20.025 19.000 -0.002 0.000 1.312 16 A HN 0.702 nan 8.150 nan 0.000 0.414 17 N N -0.199 118.499 118.700 -0.003 0.000 2.379 17 N HA 0.258 4.998 4.740 -0.000 0.000 0.260 17 N C 1.372 176.879 175.510 -0.005 0.000 1.254 17 N CA -0.528 52.520 53.050 -0.004 0.000 0.958 17 N CB 0.667 39.152 38.487 -0.003 0.000 1.208 17 N HN 0.734 nan 8.380 nan 0.000 0.532 18 R N 0.482 120.979 120.500 -0.005 0.000 2.134 18 R HA -0.238 4.102 4.340 -0.000 0.000 0.248 18 R C 1.569 177.865 176.300 -0.006 0.000 1.143 18 R CA 2.209 58.305 56.100 -0.007 0.000 0.957 18 R CB -0.373 29.923 30.300 -0.006 0.000 0.867 18 R HN 0.665 nan 8.270 nan 0.000 0.441 19 A N -0.442 122.376 122.820 -0.005 0.000 1.897 19 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 19 A C 2.303 179.885 177.584 -0.004 0.000 1.181 19 A CA 1.483 53.518 52.037 -0.004 0.000 0.620 19 A CB -0.926 18.072 19.000 -0.003 0.000 0.821 19 A HN 0.567 nan 8.150 nan 0.000 0.443 20 G N -0.465 108.333 108.800 -0.004 0.000 2.418 20 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 20 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 20 G C 1.733 176.631 174.900 -0.004 0.000 1.158 20 G CA 1.014 46.112 45.100 -0.003 0.000 0.771 20 G HN 0.552 nan 8.290 nan 0.000 0.545 21 R N 0.120 120.616 120.500 -0.006 0.000 2.105 21 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 21 R C 2.628 178.922 176.300 -0.010 0.000 1.135 21 R CA 1.737 57.832 56.100 -0.008 0.000 0.967 21 R CB -0.252 30.042 30.300 -0.010 0.000 0.861 21 R HN 0.444 nan 8.270 nan 0.000 0.442 22 Q N -0.590 119.204 119.800 -0.010 0.000 2.123 22 Q HA -0.050 4.290 4.340 -0.000 0.000 0.199 22 Q C 2.127 178.123 176.000 -0.007 0.000 0.966 22 Q CA 1.220 57.017 55.803 -0.011 0.000 0.845 22 Q CB 0.013 28.745 28.738 -0.010 0.000 0.907 22 Q HN 0.429 nan 8.270 nan 0.000 0.439 23 A N 1.333 124.150 122.820 -0.004 0.000 1.877 23 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 23 A C 2.024 179.609 177.584 0.001 0.000 1.186 23 A CA 1.162 53.199 52.037 -0.000 0.000 0.620 23 A CB -0.311 18.689 19.000 -0.000 0.000 0.822 23 A HN 0.118 nan 8.150 nan 0.000 0.443 24 R N -0.291 120.209 120.500 -0.001 0.000 2.091 24 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 24 R C 1.986 178.286 176.300 0.001 0.000 1.136 24 R CA 1.414 57.515 56.100 0.002 0.000 0.959 24 R CB -1.063 29.238 30.300 0.001 0.000 0.856 24 R HN 0.675 nan 8.270 nan 0.000 0.437 25 I N 0.229 120.795 120.570 -0.007 0.000 2.163 25 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 25 I C 2.279 178.394 176.117 -0.004 0.000 1.085 25 I CA 1.142 62.434 61.300 -0.014 0.000 1.347 25 I CB -0.289 37.693 38.000 -0.030 0.000 1.044 25 I HN -0.109 nan 8.210 nan 0.000 0.408 26 V N 0.877 120.791 119.914 0.001 0.000 2.407 26 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 26 V C 2.607 178.710 176.094 0.014 0.000 1.055 26 V CA 1.984 64.289 62.300 0.009 0.000 1.049 26 V CB -0.993 30.835 31.823 0.009 0.000 0.662 26 V HN 0.510 nan 8.190 nan 0.000 0.455 27 A N -0.175 122.652 122.820 0.012 0.000 1.872 27 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 27 A C 2.171 179.767 177.584 0.021 0.000 1.187 27 A CA 1.596 53.643 52.037 0.016 0.000 0.614 27 A CB -0.477 18.531 19.000 0.014 0.000 0.826 27 A HN 0.470 nan 8.150 nan 0.000 0.442 28 I N 0.009 120.591 120.570 0.020 0.000 2.163 28 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 28 I C 2.239 178.373 176.117 0.029 0.000 1.085 28 I CA 1.207 62.521 61.300 0.025 0.000 1.347 28 I CB -0.283 37.728 38.000 0.018 0.000 1.044 28 I HN 0.286 nan 8.210 nan 0.000 0.408 29 L N 0.232 121.472 121.223 0.028 0.000 2.265 29 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 29 L C 2.597 179.492 176.870 0.042 0.000 1.117 29 L CA 1.508 56.374 54.840 0.043 0.000 0.782 29 L CB -0.619 41.470 42.059 0.051 0.000 0.914 29 L HN 0.408 nan 8.230 nan 0.000 0.441 30 S N -1.681 114.039 115.700 0.033 0.000 2.439 30 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 30 S C 1.966 176.583 174.600 0.029 0.000 1.029 30 S CA 0.524 58.742 58.200 0.030 0.000 0.946 30 S CB -0.093 63.122 63.200 0.025 0.000 0.797 30 S HN 0.458 nan 8.310 nan 0.000 0.504 31 S N 1.065 116.784 115.700 0.031 0.000 2.524 31 S HA 0.652 5.122 4.470 -0.000 0.000 0.216 31 S C 0.525 175.144 174.600 0.031 0.000 0.987 31 S CA -0.030 58.189 58.200 0.031 0.000 0.909 31 S CB -0.087 63.134 63.200 0.036 0.000 0.781 31 S HN 0.816 nan 8.310 nan 0.000 0.521 32 A N 0.541 123.381 122.820 0.033 0.000 2.479 32 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 32 A C -1.452 176.154 177.584 0.037 0.000 1.121 32 A CA -0.892 51.165 52.037 0.032 0.000 0.743 32 A CB 1.123 20.143 19.000 0.034 0.000 1.323 32 A HN 0.195 nan 8.150 nan 0.000 0.415 33 Q N 0.437 120.257 119.800 0.033 0.000 2.398 33 Q HA 0.529 4.869 4.340 -0.000 0.000 0.251 33 Q C -1.011 175.020 176.000 0.052 0.000 0.999 33 Q CA -0.074 55.752 55.803 0.038 0.000 0.874 33 Q CB 1.552 30.304 28.738 0.023 0.000 1.215 33 Q HN 0.393 nan 8.270 nan 0.000 0.470 34 V N 4.063 124.027 119.914 0.084 0.000 2.357 34 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 34 V C 0.805 177.004 176.094 0.176 0.000 1.018 34 V CA -0.527 61.844 62.300 0.119 0.000 0.841 34 V CB 1.372 33.270 31.823 0.124 0.000 0.991 34 V HN 0.768 nan 8.190 nan 0.000 0.437 35 R N 2.264 122.841 120.500 0.128 0.000 2.265 35 R HA 0.217 4.557 4.340 -0.000 0.000 0.194 35 R C 0.549 176.950 176.300 0.169 0.000 0.931 35 R CA 0.549 56.709 56.100 0.099 0.000 1.032 35 R CB 0.693 31.020 30.300 0.045 0.000 0.980 35 R HN 0.760 nan 8.270 nan 0.000 0.497 36 S N -1.482 114.342 115.700 0.207 0.000 2.596 36 S HA 0.187 4.657 4.470 -0.000 0.000 0.270 36 S C 0.300 174.973 174.600 0.121 0.000 1.155 36 S CA -0.940 57.387 58.200 0.212 0.000 0.827 36 S CB 2.163 65.427 63.200 0.106 0.000 1.130 36 S HN -0.028 nan 8.310 nan 0.000 0.467 37 Q N 0.623 120.463 119.800 0.067 0.000 2.119 37 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 37 Q C 1.213 177.199 176.000 -0.023 0.000 0.972 37 Q CA 1.509 57.281 55.803 -0.052 0.000 0.847 37 Q CB -0.350 28.350 28.738 -0.064 0.000 0.903 37 Q HN 0.666 nan 8.270 nan 0.000 0.433 38 N N 0.929 119.633 118.700 0.008 0.000 2.149 38 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 38 N C 1.471 176.985 175.510 0.006 0.000 1.019 38 N CA 1.153 54.206 53.050 0.006 0.000 0.857 38 N CB -0.120 38.375 38.487 0.013 0.000 0.997 38 N HN 0.344 nan 8.380 nan 0.000 0.426 39 E N -0.004 120.206 120.200 0.017 0.000 2.072 39 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 39 E C 1.836 178.440 176.600 0.007 0.000 0.985 39 E CA 0.505 56.916 56.400 0.018 0.000 0.801 39 E CB -0.078 29.643 29.700 0.036 0.000 0.750 39 E HN 0.144 nan 8.360 nan 0.000 0.452 40 L N 0.819 122.037 121.223 -0.009 0.000 2.083 40 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 40 L C 2.204 179.060 176.870 -0.023 0.000 1.083 40 L CA 2.148 56.970 54.840 -0.030 0.000 0.752 40 L CB -0.683 41.323 42.059 -0.089 0.000 0.899 40 L HN 0.175 nan 8.230 nan 0.000 0.433 41 A N -0.574 122.232 122.820 -0.023 0.000 1.933 41 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 41 A C 2.445 180.028 177.584 -0.002 0.000 1.175 41 A CA 1.695 53.723 52.037 -0.014 0.000 0.628 41 A CB -1.071 17.921 19.000 -0.014 0.000 0.814 41 A HN 0.573 nan 8.150 nan 0.000 0.444 42 A N -0.341 122.480 122.820 0.001 0.000 1.898 42 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 42 A C 2.131 179.723 177.584 0.013 0.000 1.181 42 A CA 1.401 53.442 52.037 0.007 0.000 0.620 42 A CB -0.568 18.436 19.000 0.006 0.000 0.819 42 A HN 0.452 nan 8.150 nan 0.000 0.442 43 L N -0.762 120.470 121.223 0.014 0.000 2.083 43 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 43 L C 2.464 179.352 176.870 0.029 0.000 1.083 43 L CA 1.007 55.861 54.840 0.025 0.000 0.752 43 L CB -0.367 41.706 42.059 0.022 0.000 0.899 43 L HN 0.366 nan 8.230 nan 0.000 0.433 44 L N -1.067 120.165 121.223 0.015 0.000 2.131 44 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 44 L C 2.740 179.622 176.870 0.019 0.000 1.087 44 L CA 0.819 55.667 54.840 0.014 0.000 0.767 44 L CB -0.575 41.484 42.059 -0.000 0.000 0.917 44 L HN 0.187 nan 8.230 nan 0.000 0.441 45 A N 0.066 122.897 122.820 0.017 0.000 2.015 45 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 45 A C 2.477 180.081 177.584 0.034 0.000 1.163 45 A CA 1.436 53.485 52.037 0.020 0.000 0.646 45 A CB -0.536 18.473 19.000 0.014 0.000 0.806 45 A HN 0.379 nan 8.150 nan 0.000 0.448 46 A N 0.695 123.543 122.820 0.047 0.000 2.019 46 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 46 A C 1.552 179.194 177.584 0.097 0.000 1.164 46 A CA 1.363 53.448 52.037 0.080 0.000 0.644 46 A CB -0.415 18.645 19.000 0.099 0.000 0.805 46 A HN 0.751 nan 8.150 nan 0.000 0.449 47 E N -1.513 118.726 120.200 0.065 0.000 2.496 47 E HA 0.424 4.774 4.350 -0.000 0.000 0.202 47 E C 0.802 177.418 176.600 0.026 0.000 1.021 47 E CA 0.102 56.527 56.400 0.043 0.000 1.015 47 E CB -0.390 29.327 29.700 0.028 0.000 1.102 47 E HN 0.585 nan 8.360 nan 0.000 0.452 48 G N 1.578 110.395 108.800 0.028 0.000 2.168 48 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 48 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 48 G C 0.223 175.131 174.900 0.012 0.000 0.977 48 G CA 0.237 45.348 45.100 0.019 0.000 0.659 48 G HN 0.429 nan 8.290 nan 0.000 0.533 49 I N 1.638 122.214 120.570 0.011 0.000 2.322 49 I HA 0.252 4.422 4.170 -0.000 0.000 0.292 49 I C 0.207 176.327 176.117 0.004 0.000 1.060 49 I CA -0.049 61.255 61.300 0.006 0.000 1.309 49 I CB 0.723 38.725 38.000 0.003 0.000 1.415 49 I HN 0.099 nan 8.210 nan 0.000 0.492 50 E N 7.342 127.544 120.200 0.002 0.000 2.092 50 E HA 0.462 4.812 4.350 -0.000 0.000 0.271 50 E C -0.804 175.794 176.600 -0.003 0.000 0.919 50 E CA -0.447 55.953 56.400 0.001 0.000 0.760 50 E CB 2.014 31.715 29.700 0.003 0.000 1.106 50 E HN 0.448 nan 8.360 nan 0.000 0.408 51 V N -0.389 119.522 119.914 -0.006 0.000 3.141 51 V HA 0.627 4.747 4.120 -0.000 0.000 0.312 51 V C 0.266 176.354 176.094 -0.010 0.000 1.157 51 V CA -1.046 61.248 62.300 -0.009 0.000 1.041 51 V CB 1.522 33.337 31.823 -0.013 0.000 1.071 51 V HN 0.653 nan 8.190 nan 0.000 0.441 52 T N -1.750 112.798 114.554 -0.010 0.000 2.862 52 T HA 0.284 4.634 4.350 -0.000 0.000 0.276 52 T C 0.843 175.534 174.700 -0.015 0.000 0.974 52 T CA 0.200 62.294 62.100 -0.010 0.000 0.966 52 T CB 1.406 70.270 68.868 -0.007 0.000 1.072 52 T HN 0.898 nan 8.240 nan 0.000 0.538 53 Q N 0.298 120.090 119.800 -0.013 0.000 2.084 53 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 53 Q C 2.358 178.346 176.000 -0.019 0.000 0.978 53 Q CA 2.033 57.825 55.803 -0.018 0.000 0.844 53 Q CB -0.986 27.747 28.738 -0.008 0.000 0.898 53 Q HN 0.888 nan 8.270 nan 0.000 0.426 54 A N 0.325 123.138 122.820 -0.011 0.000 1.892 54 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 54 A C 2.328 179.903 177.584 -0.015 0.000 1.188 54 A CA 2.345 54.376 52.037 -0.009 0.000 0.631 54 A CB -1.172 17.825 19.000 -0.005 0.000 0.822 54 A HN 0.528 nan 8.150 nan 0.000 0.447 55 T N 0.430 114.974 114.554 -0.017 0.000 2.746 55 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 55 T C 1.779 176.460 174.700 -0.031 0.000 1.039 55 T CA 1.499 63.588 62.100 -0.020 0.000 1.142 55 T CB -0.389 68.468 68.868 -0.017 0.000 0.866 55 T HN 0.386 nan 8.240 nan 0.000 0.444 56 L N 0.785 121.982 121.223 -0.042 0.000 2.093 56 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 56 L C 2.870 179.693 176.870 -0.079 0.000 1.085 56 L CA 0.972 55.770 54.840 -0.069 0.000 0.755 56 L CB -0.675 41.331 42.059 -0.088 0.000 0.904 56 L HN 0.282 nan 8.230 nan 0.000 0.435 57 S N 0.266 115.933 115.700 -0.054 0.000 2.359 57 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 57 S C 2.155 176.739 174.600 -0.026 0.000 1.035 57 S CA 1.558 59.736 58.200 -0.036 0.000 1.018 57 S CB -0.059 63.135 63.200 -0.010 0.000 0.876 57 S HN 0.344 nan 8.310 nan 0.000 0.448 58 R N 0.681 121.168 120.500 -0.022 0.000 2.075 58 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 58 R C 2.106 178.394 176.300 -0.019 0.000 1.126 58 R CA 1.579 57.670 56.100 -0.014 0.000 0.963 58 R CB -0.398 29.896 30.300 -0.011 0.000 0.858 58 R HN 0.409 nan 8.270 nan 0.000 0.435 59 D N 0.704 121.086 120.400 -0.031 0.000 2.123 59 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 59 D C 1.885 178.164 176.300 -0.036 0.000 0.992 59 D CA 1.198 55.178 54.000 -0.033 0.000 0.833 59 D CB -0.057 40.717 40.800 -0.044 0.000 0.954 59 D HN 0.192 nan 8.370 nan 0.000 0.455 60 L N 0.574 121.764 121.223 -0.055 0.000 2.109 60 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 60 L C 2.456 179.325 176.870 -0.001 0.000 1.086 60 L CA 0.730 55.537 54.840 -0.055 0.000 0.760 60 L CB -0.239 41.736 42.059 -0.141 0.000 0.910 60 L HN 0.013 nan 8.230 nan 0.000 0.437 61 E N 0.774 120.976 120.200 0.003 0.000 2.031 61 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 61 E C 1.893 178.500 176.600 0.011 0.000 0.994 61 E CA 1.575 57.985 56.400 0.016 0.000 0.800 61 E CB 0.065 29.773 29.700 0.014 0.000 0.752 61 E HN 0.526 nan 8.360 nan 0.000 0.447 62 E N 0.129 120.331 120.200 0.003 0.000 2.085 62 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 62 E C 2.021 178.624 176.600 0.005 0.000 0.994 62 E CA 0.849 57.251 56.400 0.003 0.000 0.801 62 E CB -0.044 29.655 29.700 -0.002 0.000 0.743 62 E HN 0.200 nan 8.360 nan 0.000 0.453 63 L N -0.248 120.978 121.223 0.004 0.000 2.456 63 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 63 L C 1.590 178.472 176.870 0.019 0.000 1.148 63 L CA 1.558 56.404 54.840 0.009 0.000 0.825 63 L CB -1.079 40.982 42.059 0.004 0.000 0.937 63 L HN 0.320 nan 8.230 nan 0.000 0.450 64 G N -0.887 107.928 108.800 0.024 0.000 2.225 64 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 64 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 64 G C 0.609 175.539 174.900 0.050 0.000 1.024 64 G CA 0.323 45.442 45.100 0.032 0.000 0.784 64 G HN 0.728 nan 8.290 nan 0.000 0.507 65 A N -0.802 122.057 122.820 0.066 0.000 2.477 65 A HA 0.685 5.005 4.320 -0.000 0.000 0.246 65 A C 0.781 178.461 177.584 0.161 0.000 1.078 65 A CA 0.534 52.641 52.037 0.117 0.000 0.770 65 A CB 0.721 19.797 19.000 0.125 0.000 1.011 65 A HN 1.937 nan 8.150 nan 0.000 0.494 66 V N 0.053 120.051 119.914 0.140 0.000 2.823 66 V HA 0.621 4.741 4.120 -0.000 0.000 0.312 66 V C -0.203 175.872 176.094 -0.031 0.000 1.072 66 V CA -1.125 61.218 62.300 0.072 0.000 0.937 66 V CB 1.730 33.566 31.823 0.023 0.000 1.013 66 V HN 0.828 nan 8.190 nan 0.000 0.430 67 K N 3.356 123.632 120.400 -0.206 0.000 2.231 67 K HA 0.497 4.817 4.320 -0.000 0.000 0.275 67 K C -0.979 175.491 176.600 -0.216 0.000 1.105 67 K CA -0.403 55.611 56.287 -0.453 0.000 0.931 67 K CB 0.576 32.694 32.500 -0.636 0.000 1.296 67 K HN 0.805 nan 8.250 nan 0.000 0.446 68 L N 5.375 126.506 121.223 -0.152 0.000 2.307 68 L HA 0.519 4.859 4.340 -0.000 0.000 0.282 68 L C -0.409 176.417 176.870 -0.072 0.000 1.051 68 L CA -0.548 54.243 54.840 -0.082 0.000 0.804 68 L CB 0.891 42.923 42.059 -0.045 0.000 1.197 68 L HN 0.725 nan 8.230 nan 0.000 0.431 69 R N 2.604 123.072 120.500 -0.054 0.000 2.680 69 R HA 0.683 5.023 4.340 -0.000 0.000 0.269 69 R C -0.731 175.551 176.300 -0.029 0.000 1.026 69 R CA -0.789 55.286 56.100 -0.042 0.000 0.889 69 R CB 1.273 31.545 30.300 -0.047 0.000 1.241 69 R HN 0.569 nan 8.270 nan 0.000 0.463 70 G N 0.393 109.179 108.800 -0.022 0.000 2.531 70 G HA2 0.559 4.519 3.960 -0.000 0.000 0.281 70 G HA3 0.559 4.519 3.960 -0.000 0.000 0.281 70 G C -0.652 174.239 174.900 -0.016 0.000 1.382 70 G CA -0.652 44.438 45.100 -0.017 0.000 1.045 70 G HN 0.754 nan 8.290 nan 0.000 0.533 71 A N -0.489 122.324 122.820 -0.013 0.000 2.450 71 A HA 0.459 4.779 4.320 -0.000 0.000 0.255 71 A C 0.446 178.023 177.584 -0.011 0.000 1.096 71 A CA 0.377 52.407 52.037 -0.011 0.000 0.778 71 A CB -0.150 18.845 19.000 -0.009 0.000 1.031 71 A HN 0.783 nan 8.150 nan 0.000 0.494 72 D N 1.152 121.545 120.400 -0.012 0.000 2.837 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.230 72 D C 0.869 177.161 176.300 -0.013 0.000 1.152 72 D CA 1.476 55.470 54.000 -0.011 0.000 0.736 72 D CB -1.325 39.470 40.800 -0.009 0.000 1.084 72 D HN 0.891 nan 8.370 nan 0.000 0.429 73 G N -0.547 108.243 108.800 -0.016 0.000 3.284 73 G HA2 0.433 4.393 3.960 -0.000 0.000 0.236 73 G HA3 0.433 4.393 3.960 -0.000 0.000 0.236 73 G C 1.165 176.052 174.900 -0.022 0.000 1.158 73 G CA 0.951 46.040 45.100 -0.019 0.000 0.774 73 G HN 0.733 nan 8.290 nan 0.000 0.545 74 G N 0.125 108.913 108.800 -0.021 0.000 2.528 74 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.262 74 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.262 74 G C 0.981 175.863 174.900 -0.030 0.000 1.200 74 G CA 0.544 45.631 45.100 -0.022 0.000 0.951 74 G HN 0.318 nan 8.290 nan 0.000 0.566 75 T N 1.412 115.945 114.554 -0.034 0.000 3.051 75 T HA 0.484 4.834 4.350 -0.000 0.000 0.255 75 T C 1.188 175.842 174.700 -0.076 0.000 1.085 75 T CA 2.268 64.341 62.100 -0.045 0.000 1.109 75 T CB -0.651 68.197 68.868 -0.033 0.000 0.921 75 T HN 2.515 nan 8.240 nan 0.000 0.488 76 G N 1.286 110.039 108.800 -0.078 0.000 2.617 76 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 76 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 76 G C -0.899 173.920 174.900 -0.135 0.000 1.214 76 G CA -0.521 44.509 45.100 -0.116 0.000 0.796 76 G HN 0.639 nan 8.290 nan 0.000 0.654 77 I N -1.761 118.732 120.570 -0.129 0.000 2.785 77 I HA 0.785 4.955 4.170 -0.000 0.000 0.302 77 I C -0.466 175.576 176.117 -0.125 0.000 1.069 77 I CA -1.714 59.532 61.300 -0.091 0.000 1.045 77 I CB 1.929 39.925 38.000 -0.006 0.000 1.236 77 I HN 0.496 nan 8.210 nan 0.000 0.429 78 Y N 3.756 124.058 120.300 0.004 0.000 2.377 78 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 78 Y C 0.478 176.381 175.900 0.005 0.000 1.108 78 Y CA -0.049 58.053 58.100 0.004 0.000 1.308 78 Y CB 1.471 39.934 38.460 0.005 0.000 1.216 78 Y HN 0.526 nan 8.280 nan 0.000 0.518 79 V N 2.429 122.435 119.914 0.153 0.000 2.971 79 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 79 V C -1.361 174.787 176.094 0.090 0.000 1.130 79 V CA -1.044 61.314 62.300 0.097 0.000 0.964 79 V CB 1.547 33.400 31.823 0.050 0.000 1.029 79 V HN 0.547 nan 8.190 nan 0.000 0.427 80 V N 3.977 123.930 119.914 0.066 0.000 2.398 80 V HA 0.802 4.922 4.120 -0.000 0.000 0.286 80 V C -2.221 173.894 176.094 0.035 0.000 1.026 80 V CA -1.521 60.809 62.300 0.050 0.000 0.868 80 V CB 1.017 32.864 31.823 0.040 0.000 0.982 80 V HN 1.039 nan 8.190 nan 0.000 0.443 81 P HA 0.442 nan 4.420 nan 0.000 0.272 81 P C -0.441 176.870 177.300 0.017 0.000 1.223 81 P CA 0.134 63.247 63.100 0.021 0.000 0.784 81 P CB 0.294 32.006 31.700 0.019 0.000 0.923 91 S N 1.603 117.304 115.700 0.001 0.000 2.613 91 S HA 0.432 4.902 4.470 -0.000 0.000 0.235 91 S C 1.014 175.614 174.600 -0.001 0.000 1.073 91 S CA 0.605 58.806 58.200 0.001 0.000 0.899 91 S CB 1.011 64.213 63.200 0.003 0.000 0.818 91 S HN 2.529 nan 8.310 nan 0.000 0.484 92 G N 1.446 110.245 108.800 -0.002 0.000 2.351 92 G HA2 0.112 4.072 3.960 -0.000 0.000 0.297 92 G HA3 0.112 4.072 3.960 -0.000 0.000 0.297 92 G C 0.938 175.836 174.900 -0.003 0.000 1.054 92 G CA 0.511 45.609 45.100 -0.003 0.000 1.123 92 G HN 1.243 nan 8.290 nan 0.000 0.512 93 G N -0.762 108.036 108.800 -0.003 0.000 3.922 93 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.208 93 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.208 93 G C 1.434 176.332 174.900 -0.004 0.000 1.491 93 G CA 0.998 46.096 45.100 -0.003 0.000 1.017 93 G HN 1.477 nan 8.290 nan 0.000 0.603 94 T N 2.515 117.067 114.554 -0.003 0.000 2.962 94 T HA 0.036 4.386 4.350 -0.000 0.000 0.270 94 T C 1.970 176.670 174.700 0.000 0.000 1.088 94 T CA 2.022 64.122 62.100 -0.000 0.000 1.127 94 T CB -0.344 68.520 68.868 -0.007 0.000 0.883 94 T HN 0.768 nan 8.240 nan 0.000 0.493 95 D N 1.211 121.609 120.400 -0.004 0.000 2.149 95 D HA -0.065 4.575 4.640 -0.000 0.000 0.206 95 D C 2.129 178.425 176.300 -0.008 0.000 0.967 95 D CA 0.435 54.433 54.000 -0.004 0.000 0.848 95 D CB -0.527 40.271 40.800 -0.003 0.000 0.998 95 D HN 0.239 nan 8.370 nan 0.000 0.474 96 R N 0.352 120.844 120.500 -0.013 0.000 2.133 96 R HA -0.202 4.138 4.340 -0.000 0.000 0.245 96 R C 2.512 178.786 176.300 -0.043 0.000 1.137 96 R CA 2.013 58.096 56.100 -0.028 0.000 0.947 96 R CB -0.374 29.908 30.300 -0.031 0.000 0.865 96 R HN 0.236 nan 8.270 nan 0.000 0.437 97 M N -0.267 119.315 119.600 -0.029 0.000 2.067 97 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 97 M C 2.168 178.467 176.300 -0.002 0.000 1.069 97 M CA 2.179 57.466 55.300 -0.022 0.000 1.117 97 M CB -0.204 32.408 32.600 0.019 0.000 1.334 97 M HN 0.292 nan 8.290 nan 0.000 0.407 98 A N 0.599 123.427 122.820 0.013 0.000 1.978 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 98 A C 2.235 179.823 177.584 0.008 0.000 1.170 98 A CA 1.876 53.927 52.037 0.023 0.000 0.636 98 A CB -0.862 18.149 19.000 0.018 0.000 0.810 98 A HN 0.654 nan 8.150 nan 0.000 0.448 99 R N -0.433 120.064 120.500 -0.005 0.000 2.070 99 R HA -0.074 4.266 4.340 -0.000 0.000 0.233 99 R C 2.017 178.308 176.300 -0.015 0.000 1.137 99 R CA 1.682 57.778 56.100 -0.007 0.000 0.945 99 R CB -0.393 29.902 30.300 -0.009 0.000 0.845 99 R HN 0.545 nan 8.270 nan 0.000 0.430 100 L N 0.732 121.927 121.223 -0.045 0.000 2.093 100 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 100 L C 2.445 179.287 176.870 -0.046 0.000 1.085 100 L CA 0.894 55.691 54.840 -0.072 0.000 0.755 100 L CB -0.345 41.603 42.059 -0.184 0.000 0.904 100 L HN 0.287 nan 8.230 nan 0.000 0.435 101 L N -0.369 120.837 121.223 -0.029 0.000 2.042 101 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 101 L C 2.692 179.562 176.870 -0.000 0.000 1.076 101 L CA 1.490 56.324 54.840 -0.011 0.000 0.749 101 L CB -1.187 40.896 42.059 0.040 0.000 0.893 101 L HN 0.308 nan 8.230 nan 0.000 0.432 102 G N -0.852 107.952 108.800 0.006 0.000 2.469 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 102 G C 1.542 176.447 174.900 0.008 0.000 1.136 102 G CA 1.016 46.122 45.100 0.010 0.000 0.759 102 G HN 0.460 nan 8.290 nan 0.000 0.562 103 E N -0.660 119.544 120.200 0.008 0.000 2.166 103 E HA 0.157 4.507 4.350 -0.000 0.000 0.192 103 E C 2.188 178.799 176.600 0.018 0.000 0.967 103 E CA 0.092 56.503 56.400 0.018 0.000 0.840 103 E CB 0.042 29.760 29.700 0.030 0.000 0.795 103 E HN 0.439 nan 8.360 nan 0.000 0.470 104 L N 0.767 121.994 121.223 0.006 0.000 2.701 104 L HA 0.264 4.604 4.340 -0.000 0.000 0.238 104 L C 0.698 177.556 176.870 -0.021 0.000 1.106 104 L CA -0.239 54.604 54.840 0.004 0.000 0.898 104 L CB 0.733 42.798 42.059 0.011 0.000 1.188 104 L HN 0.110 nan 8.230 nan 0.000 0.508 105 L N 1.309 122.514 121.223 -0.030 0.000 2.407 105 L HA 0.099 4.439 4.340 -0.000 0.000 0.282 105 L C 0.987 177.842 176.870 -0.025 0.000 1.110 105 L CA -0.029 54.784 54.840 -0.045 0.000 0.863 105 L CB 1.495 43.530 42.059 -0.041 0.000 1.207 105 L HN -0.019 nan 8.230 nan 0.000 0.454 106 V N 2.861 122.758 119.914 -0.028 0.000 2.500 106 V HA 0.016 4.136 4.120 -0.000 0.000 0.243 106 V C 0.844 176.930 176.094 -0.014 0.000 1.039 106 V CA 1.140 63.430 62.300 -0.016 0.000 1.053 106 V CB 0.369 32.183 31.823 -0.014 0.000 0.695 106 V HN 0.903 nan 8.190 nan 0.000 0.463 107 S N -0.826 114.860 115.700 -0.023 0.000 2.567 107 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 107 S C -0.652 173.933 174.600 -0.024 0.000 1.152 107 S CA -0.066 58.125 58.200 -0.015 0.000 0.835 107 S CB 2.189 65.382 63.200 -0.011 0.000 1.115 107 S HN 0.424 nan 8.310 nan 0.000 0.459 108 T N -1.062 113.489 114.554 -0.005 0.000 2.906 108 T HA 0.878 5.227 4.350 -0.000 0.000 0.295 108 T C -1.358 173.349 174.700 0.012 0.000 1.075 108 T CA -0.393 61.709 62.100 0.002 0.000 1.005 108 T CB 2.004 70.899 68.868 0.045 0.000 1.136 108 T HN 0.810 nan 8.240 nan 0.000 0.498 109 D N -0.745 119.664 120.400 0.016 0.000 2.792 109 D HA 0.515 5.155 4.640 -0.000 0.000 0.335 109 D C -2.029 174.285 176.300 0.023 0.000 1.353 109 D CA -0.121 53.888 54.000 0.016 0.000 0.839 109 D CB 2.309 43.112 40.800 0.005 0.000 1.396 109 D HN 1.047 nan 8.370 nan 0.000 0.479 110 D N -1.534 118.878 120.400 0.019 0.000 2.694 110 D HA 0.569 5.209 4.640 -0.000 0.000 0.260 110 D C -1.685 174.624 176.300 0.015 0.000 1.250 110 D CA -0.588 53.426 54.000 0.022 0.000 0.763 110 D CB 1.439 42.257 40.800 0.030 0.000 1.311 110 D HN 0.233 nan 8.370 nan 0.000 0.420 111 S N 0.244 115.953 115.700 0.014 0.000 2.582 111 S HA 0.579 5.049 4.470 -0.000 0.000 0.287 111 S C 0.575 175.181 174.600 0.010 0.000 1.146 111 S CA 0.347 58.553 58.200 0.010 0.000 0.941 111 S CB 0.470 63.675 63.200 0.007 0.000 1.115 111 S HN 1.721 nan 8.310 nan 0.000 0.458 112 G N 5.075 113.880 108.800 0.009 0.000 2.622 112 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.307 112 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.307 112 G C 0.402 175.308 174.900 0.011 0.000 1.226 112 G CA 0.757 45.861 45.100 0.008 0.000 0.997 112 G HN 1.505 nan 8.290 nan 0.000 0.551 113 N N 1.232 119.938 118.700 0.011 0.000 2.322 113 N HA 0.268 5.008 4.740 -0.000 0.000 0.216 113 N C 0.250 175.772 175.510 0.020 0.000 1.144 113 N CA 0.275 53.333 53.050 0.013 0.000 0.830 113 N CB -0.087 38.406 38.487 0.010 0.000 1.034 113 N HN 0.622 nan 8.380 nan 0.000 0.484 114 L N 0.306 121.542 121.223 0.021 0.000 2.365 114 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 114 L C -0.274 176.617 176.870 0.036 0.000 1.000 114 L CA -1.178 53.678 54.840 0.026 0.000 0.819 114 L CB 1.979 44.047 42.059 0.015 0.000 1.284 114 L HN -0.008 nan 8.230 nan 0.000 0.418 115 A N 3.112 125.966 122.820 0.057 0.000 2.312 115 A HA 0.779 5.099 4.320 -0.000 0.000 0.326 115 A C -0.625 176.974 177.584 0.024 0.000 1.172 115 A CA -0.478 51.600 52.037 0.069 0.000 0.821 115 A CB 1.359 20.458 19.000 0.165 0.000 1.166 115 A HN 0.409 nan 8.150 nan 0.000 0.493 116 V N 3.602 123.519 119.914 0.004 0.000 2.409 116 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 116 V C -0.364 175.696 176.094 -0.056 0.000 1.020 116 V CA -0.221 62.062 62.300 -0.028 0.000 0.848 116 V CB 1.065 32.877 31.823 -0.018 0.000 0.990 116 V HN 0.737 nan 8.190 nan 0.000 0.430 117 L N 5.697 126.858 121.223 -0.104 0.000 2.329 117 L HA 0.707 5.047 4.340 -0.000 0.000 0.279 117 L C -0.190 176.617 176.870 -0.104 0.000 1.014 117 L CA -0.864 53.892 54.840 -0.140 0.000 0.814 117 L CB 1.805 43.702 42.059 -0.269 0.000 1.257 117 L HN 0.463 nan 8.230 nan 0.000 0.424 118 R N 1.590 122.043 120.500 -0.079 0.000 2.460 118 R HA 0.624 4.964 4.340 -0.000 0.000 0.303 118 R C -0.183 176.085 176.300 -0.054 0.000 0.968 118 R CA -0.505 55.562 56.100 -0.056 0.000 0.889 118 R CB 1.914 32.193 30.300 -0.035 0.000 1.123 118 R HN 0.784 nan 8.270 nan 0.000 0.455 119 T N -0.798 113.730 114.554 -0.043 0.000 2.907 119 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 119 T C -2.633 172.061 174.700 -0.009 0.000 1.066 119 T CA -2.330 59.754 62.100 -0.027 0.000 1.012 119 T CB 2.237 71.090 68.868 -0.025 0.000 1.184 119 T HN 0.143 nan 8.240 nan 0.000 0.522 120 P HA 0.357 nan 4.420 nan 0.000 0.273 120 P C -2.671 174.638 177.300 0.014 0.000 1.250 120 P CA -1.323 61.782 63.100 0.009 0.000 0.793 120 P CB -0.838 30.872 31.700 0.016 0.000 1.011 121 P HA 0.097 nan 4.420 nan 0.000 0.271 121 P C 0.963 178.277 177.300 0.024 0.000 1.216 121 P CA 1.073 64.182 63.100 0.016 0.000 0.771 121 P CB 0.042 31.748 31.700 0.011 0.000 0.864 122 G N 2.615 111.436 108.800 0.036 0.000 2.245 122 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 122 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 122 G C 1.059 176.004 174.900 0.074 0.000 0.985 122 G CA 0.426 45.556 45.100 0.050 0.000 0.625 122 G HN 0.694 nan 8.290 nan 0.000 0.536 123 A N 0.158 123.020 122.820 0.071 0.000 2.178 123 A HA 0.698 5.018 4.320 -0.000 0.000 0.211 123 A C 2.590 180.243 177.584 0.115 0.000 1.157 123 A CA 1.648 53.752 52.037 0.111 0.000 0.780 123 A CB -0.453 18.603 19.000 0.094 0.000 0.828 123 A HN 1.693 nan 8.150 nan 0.000 0.476 124 A N -0.581 122.273 122.820 0.058 0.000 1.902 124 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 124 A C 2.022 179.579 177.584 -0.045 0.000 1.181 124 A CA 1.523 53.544 52.037 -0.027 0.000 0.623 124 A CB -0.893 18.052 19.000 -0.092 0.000 0.818 124 A HN 0.638 nan 8.150 nan 0.000 0.443 125 H N -2.648 116.453 119.070 0.053 0.000 2.387 125 H HA -0.148 4.408 4.556 0.000 0.000 0.299 125 H C 1.954 177.351 175.328 0.115 0.000 1.090 125 H CA 1.845 57.931 56.048 0.063 0.000 1.332 125 H CB -0.319 29.477 29.762 0.057 0.000 1.386 125 H HN 0.760 nan 8.280 nan 0.000 0.516 126 Y N 0.735 121.091 120.300 0.093 0.000 2.089 126 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 126 Y C 2.681 178.590 175.900 0.016 0.000 1.139 126 Y CA 0.851 58.979 58.100 0.047 0.000 1.123 126 Y CB -0.146 38.333 38.460 0.032 0.000 0.980 126 Y HN 0.073 nan 8.280 nan 0.000 0.493 127 L N 0.887 122.071 121.223 -0.065 0.000 2.012 127 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 127 L C 2.431 179.223 176.870 -0.129 0.000 1.073 127 L CA 2.214 56.957 54.840 -0.162 0.000 0.748 127 L CB -1.331 40.657 42.059 -0.117 0.000 0.891 127 L HN 0.291 nan 8.230 nan 0.000 0.431 128 A N -1.019 121.749 122.820 -0.088 0.000 1.933 128 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 128 A C 2.511 180.075 177.584 -0.034 0.000 1.175 128 A CA 2.063 54.053 52.037 -0.078 0.000 0.628 128 A CB -1.108 17.830 19.000 -0.103 0.000 0.814 128 A HN 0.687 nan 8.150 nan 0.000 0.444 129 S N 0.108 115.806 115.700 -0.004 0.000 2.383 129 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 129 S C 2.081 176.669 174.600 -0.021 0.000 1.026 129 S CA 1.325 59.536 58.200 0.018 0.000 0.981 129 S CB -0.588 62.654 63.200 0.070 0.000 0.818 129 S HN 0.885 nan 8.310 nan 0.000 0.472 130 A N 1.803 124.573 122.820 -0.083 0.000 1.930 130 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 130 A C 2.213 179.777 177.584 -0.034 0.000 1.175 130 A CA 1.329 53.310 52.037 -0.093 0.000 0.627 130 A CB -0.774 18.114 19.000 -0.187 0.000 0.815 130 A HN 0.608 nan 8.150 nan 0.000 0.443 131 I N -0.107 120.450 120.570 -0.021 0.000 2.179 131 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 131 I C 1.880 178.023 176.117 0.042 0.000 1.088 131 I CA 1.407 62.732 61.300 0.042 0.000 1.357 131 I CB -0.496 37.536 38.000 0.052 0.000 1.051 131 I HN 0.241 nan 8.210 nan 0.000 0.409 132 D N 0.949 121.362 120.400 0.023 0.000 2.133 132 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 132 D C 2.298 178.610 176.300 0.020 0.000 0.997 132 D CA 1.308 55.323 54.000 0.025 0.000 0.840 132 D CB -0.298 40.516 40.800 0.023 0.000 0.947 132 D HN 0.326 nan 8.370 nan 0.000 0.452 133 R N 0.413 120.921 120.500 0.013 0.000 2.189 133 R HA 0.068 4.408 4.340 -0.000 0.000 0.223 133 R C 2.081 178.387 176.300 0.009 0.000 1.092 133 R CA 0.813 56.919 56.100 0.010 0.000 0.989 133 R CB -0.098 30.205 30.300 0.005 0.000 0.876 133 R HN 0.074 nan 8.270 nan 0.000 0.457 134 A N 1.239 124.066 122.820 0.013 0.000 2.119 134 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 134 A C 1.248 178.838 177.584 0.009 0.000 1.153 134 A CA 0.706 52.750 52.037 0.011 0.000 0.692 134 A CB -0.104 18.908 19.000 0.021 0.000 0.799 134 A HN 0.313 nan 8.150 nan 0.000 0.458 135 A N -0.912 121.917 122.820 0.014 0.000 2.415 135 A HA -0.146 4.174 4.320 -0.000 0.000 0.292 135 A C 0.201 177.787 177.584 0.002 0.000 1.452 135 A CA 0.820 52.863 52.037 0.010 0.000 0.750 135 A CB -2.417 16.587 19.000 0.006 0.000 1.099 135 A HN 0.619 nan 8.150 nan 0.000 0.391 136 L N -0.445 120.779 121.223 0.002 0.000 2.455 136 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 136 L C -0.743 176.116 176.870 -0.018 0.000 1.174 136 L CA -1.400 53.428 54.840 -0.020 0.000 0.869 136 L CB 0.175 42.209 42.059 -0.041 0.000 1.130 136 L HN 0.206 nan 8.230 nan 0.000 0.474 137 P HA -0.156 nan 4.420 nan 0.000 0.219 137 P C 0.752 178.040 177.300 -0.021 0.000 1.146 137 P CA 1.071 64.160 63.100 -0.019 0.000 0.808 137 P CB 0.218 31.905 31.700 -0.022 0.000 0.779 138 Q N -1.370 118.410 119.800 -0.033 0.000 2.360 138 Q HA 0.118 4.458 4.340 -0.000 0.000 0.202 138 Q C 0.002 175.991 176.000 -0.018 0.000 0.915 138 Q CA 0.238 56.021 55.803 -0.033 0.000 0.943 138 Q CB 0.042 28.747 28.738 -0.054 0.000 1.064 138 Q HN 0.075 nan 8.270 nan 0.000 0.511 139 V N 0.730 120.641 119.914 -0.005 0.000 2.347 139 V HA 0.118 4.238 4.120 -0.000 0.000 0.280 139 V C 0.912 177.019 176.094 0.021 0.000 1.021 139 V CA -0.275 62.038 62.300 0.022 0.000 0.847 139 V CB 1.620 33.474 31.823 0.051 0.000 0.990 139 V HN -0.003 nan 8.190 nan 0.000 0.444 140 V N 4.081 124.008 119.914 0.021 0.000 2.488 140 V HA 0.309 4.429 4.120 -0.000 0.000 0.246 140 V C 1.139 177.245 176.094 0.021 0.000 1.046 140 V CA 1.718 64.028 62.300 0.017 0.000 1.053 140 V CB -0.397 31.434 31.823 0.014 0.000 0.679 140 V HN 0.983 nan 8.190 nan 0.000 0.458 141 G N -0.866 107.950 108.800 0.026 0.000 2.451 141 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 141 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 141 G C -0.958 173.957 174.900 0.024 0.000 1.427 141 G CA 0.192 45.307 45.100 0.024 0.000 0.792 141 G HN 0.266 nan 8.290 nan 0.000 0.498 142 T N -1.960 112.602 114.554 0.013 0.000 2.903 142 T HA 0.780 5.130 4.350 -0.000 0.000 0.299 142 T C -1.008 173.679 174.700 -0.020 0.000 1.093 142 T CA -0.818 61.278 62.100 -0.006 0.000 1.002 142 T CB 2.040 70.897 68.868 -0.018 0.000 1.127 142 T HN 0.648 nan 8.240 nan 0.000 0.488 143 I N 1.466 122.009 120.570 -0.044 0.000 2.499 143 I HA 0.630 4.800 4.170 -0.000 0.000 0.288 143 I C -0.103 175.936 176.117 -0.129 0.000 1.048 143 I CA -0.906 60.358 61.300 -0.061 0.000 1.062 143 I CB 1.458 39.438 38.000 -0.033 0.000 1.238 143 I HN 1.084 nan 8.210 nan 0.000 0.426 144 A N 4.255 126.928 122.820 -0.245 0.000 2.330 144 A HA 0.849 5.169 4.320 -0.000 0.000 0.327 144 A C 0.379 177.742 177.584 -0.369 0.000 1.155 144 A CA -0.120 51.676 52.037 -0.402 0.000 0.803 144 A CB 1.490 20.056 19.000 -0.723 0.000 1.208 144 A HN 0.854 nan 8.150 nan 0.000 0.477 145 G N 0.257 108.939 108.800 -0.196 0.000 3.380 145 G HA2 0.323 4.283 3.960 -0.000 0.000 0.188 145 G HA3 0.323 4.283 3.960 -0.000 0.000 0.188 145 G C 0.469 175.360 174.900 -0.014 0.000 1.892 145 G CA 1.038 46.105 45.100 -0.056 0.000 0.912 145 G HN 0.671 nan 8.290 nan 0.000 0.609 146 D N -1.377 119.031 120.400 0.013 0.000 2.716 146 D HA 0.037 4.677 4.640 -0.000 0.000 0.273 146 D C 1.009 177.321 176.300 0.021 0.000 1.024 146 D CA 1.004 55.033 54.000 0.050 0.000 0.944 146 D CB 0.412 41.238 40.800 0.042 0.000 1.186 146 D HN 0.263 nan 8.370 nan 0.000 0.485 147 D N -0.848 119.550 120.400 -0.004 0.000 2.563 147 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 147 D C -0.589 175.690 176.300 -0.035 0.000 1.282 147 D CA -0.092 53.901 54.000 -0.013 0.000 0.816 147 D CB 0.276 41.073 40.800 -0.005 0.000 1.066 147 D HN -0.041 nan 8.370 nan 0.000 0.501 148 T N 0.448 114.971 114.554 -0.052 0.000 2.933 148 T HA 0.603 4.953 4.350 -0.000 0.000 0.305 148 T C -0.520 174.121 174.700 -0.098 0.000 1.092 148 T CA -0.538 61.522 62.100 -0.066 0.000 1.008 148 T CB 2.033 70.873 68.868 -0.047 0.000 1.102 148 T HN 0.013 nan 8.240 nan 0.000 0.469 149 I N 2.431 122.935 120.570 -0.109 0.000 2.533 149 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 149 I C -1.272 174.787 176.117 -0.096 0.000 1.056 149 I CA -1.027 60.197 61.300 -0.126 0.000 1.057 149 I CB 2.002 39.903 38.000 -0.165 0.000 1.240 149 I HN 0.273 nan 8.210 nan 0.000 0.423 150 L N 6.994 128.174 121.223 -0.072 0.000 2.275 150 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 150 L C -0.353 176.501 176.870 -0.027 0.000 1.046 150 L CA -0.306 54.510 54.840 -0.041 0.000 0.805 150 L CB 1.547 43.590 42.059 -0.026 0.000 1.193 150 L HN 0.256 nan 8.230 nan 0.000 0.426 151 V N 5.220 125.136 119.914 0.002 0.000 2.384 151 V HA 0.408 4.528 4.120 -0.000 0.000 0.287 151 V C -0.174 175.955 176.094 0.058 0.000 1.020 151 V CA -0.887 61.443 62.300 0.050 0.000 0.850 151 V CB 1.798 33.701 31.823 0.134 0.000 0.987 151 V HN 0.376 nan 8.190 nan 0.000 0.436 152 V N 4.637 124.578 119.914 0.046 0.000 2.385 152 V HA 0.577 4.697 4.120 -0.000 0.000 0.269 152 V C 0.783 176.899 176.094 0.037 0.000 1.043 152 V CA -0.344 61.976 62.300 0.034 0.000 0.906 152 V CB 1.275 33.111 31.823 0.022 0.000 0.995 152 V HN 0.985 nan 8.190 nan 0.000 0.467 153 A N 5.609 128.447 122.820 0.031 0.000 2.354 153 A HA 0.509 4.829 4.320 -0.000 0.000 0.269 153 A C 0.427 178.017 177.584 0.010 0.000 1.109 153 A CA -0.437 51.612 52.037 0.020 0.000 0.800 153 A CB 0.187 19.196 19.000 0.016 0.000 1.045 153 A HN 0.859 nan 8.150 nan 0.000 0.489 154 R N 2.283 122.785 120.500 0.004 0.000 2.298 154 R HA 0.140 4.480 4.340 -0.000 0.000 0.310 154 R C -0.330 175.969 176.300 -0.003 0.000 1.068 154 R CA -0.203 55.897 56.100 0.000 0.000 0.957 154 R CB 0.337 30.636 30.300 -0.003 0.000 1.003 154 R HN 0.817 nan 8.270 nan 0.000 0.454 155 E N 5.627 125.827 120.200 -0.001 0.000 2.442 155 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 155 E C -1.624 174.973 176.600 -0.005 0.000 1.004 155 E CA -1.165 55.233 56.400 -0.002 0.000 0.928 155 E CB 0.581 30.280 29.700 -0.001 0.000 0.937 155 E HN 0.560 nan 8.360 nan 0.000 0.446 156 P HA 0.059 nan 4.420 nan 0.000 0.266 156 P C -0.339 176.957 177.300 -0.007 0.000 1.381 156 P CA -0.146 62.950 63.100 -0.005 0.000 0.940 156 P CB 0.258 31.955 31.700 -0.006 0.000 1.435 157 T N 1.361 115.909 114.554 -0.010 0.000 2.946 157 T HA 0.229 4.579 4.350 -0.000 0.000 0.311 157 T C 0.813 175.510 174.700 -0.006 0.000 1.063 157 T CA 0.478 62.570 62.100 -0.013 0.000 1.139 157 T CB 0.246 69.102 68.868 -0.020 0.000 0.994 157 T HN 0.283 nan 8.240 nan 0.000 0.547 158 T N -0.339 114.212 114.554 -0.005 0.000 2.936 158 T HA 0.568 4.918 4.350 -0.000 0.000 0.282 158 T C 1.739 176.444 174.700 0.009 0.000 1.003 158 T CA -0.462 61.639 62.100 0.003 0.000 1.005 158 T CB 1.451 70.320 68.868 0.002 0.000 1.097 158 T HN 0.497 nan 8.240 nan 0.000 0.532 159 G N 0.019 108.830 108.800 0.019 0.000 2.422 159 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.218 159 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.218 159 G C 1.700 176.623 174.900 0.038 0.000 1.146 159 G CA 0.743 45.865 45.100 0.035 0.000 0.769 159 G HN 1.072 nan 8.290 nan 0.000 0.547 160 A N 0.366 123.201 122.820 0.024 0.000 1.908 160 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 160 A C 2.287 179.880 177.584 0.015 0.000 1.181 160 A CA 2.130 54.180 52.037 0.021 0.000 0.627 160 A CB -0.526 18.482 19.000 0.012 0.000 0.818 160 A HN 0.491 nan 8.150 nan 0.000 0.445 161 Q N -1.112 118.689 119.800 0.001 0.000 2.079 161 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 161 Q C 1.911 177.887 176.000 -0.040 0.000 0.974 161 Q CA 1.393 57.184 55.803 -0.020 0.000 0.840 161 Q CB -0.216 28.505 28.738 -0.028 0.000 0.898 161 Q HN 0.428 nan 8.270 nan 0.000 0.430 162 L N 0.791 121.997 121.223 -0.029 0.000 2.013 162 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 162 L C 2.431 179.306 176.870 0.010 0.000 1.073 162 L CA 2.205 57.005 54.840 -0.066 0.000 0.753 162 L CB -1.279 40.808 42.059 0.047 0.000 0.890 162 L HN 0.356 nan 8.230 nan 0.000 0.432 163 A N -0.889 122.001 122.820 0.118 0.000 1.908 163 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 163 A C 2.410 180.060 177.584 0.109 0.000 1.181 163 A CA 1.711 53.857 52.037 0.181 0.000 0.627 163 A CB -1.371 17.694 19.000 0.108 0.000 0.818 163 A HN 0.471 nan 8.150 nan 0.000 0.445 164 G N -0.496 108.324 108.800 0.034 0.000 2.440 164 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 164 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 164 G C 1.669 176.550 174.900 -0.031 0.000 1.154 164 G CA 1.329 46.431 45.100 0.004 0.000 0.767 164 G HN 0.553 nan 8.290 nan 0.000 0.552 165 M N -0.583 118.951 119.600 -0.110 0.000 2.117 165 M HA 0.015 4.495 4.480 -0.000 0.000 0.262 165 M C 2.238 178.415 176.300 -0.206 0.000 1.065 165 M CA 1.513 56.689 55.300 -0.206 0.000 1.114 165 M CB -0.227 32.168 32.600 -0.342 0.000 1.361 165 M HN 0.182 nan 8.290 nan 0.000 0.408 166 F N 1.144 121.086 119.950 -0.013 0.000 2.186 166 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 166 F C 2.508 178.301 175.800 -0.013 0.000 1.090 166 F CA 1.187 59.178 58.000 -0.015 0.000 1.307 166 F CB -0.804 38.185 39.000 -0.017 0.000 1.019 166 F HN 0.194 nan 8.300 nan 0.000 0.489 167 E N 0.037 120.326 120.200 0.149 0.000 2.204 167 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 167 E C 1.893 178.521 176.600 0.047 0.000 0.990 167 E CA 0.632 57.082 56.400 0.082 0.000 0.821 167 E CB -0.579 29.155 29.700 0.058 0.000 0.750 167 E HN 0.546 nan 8.360 nan 0.000 0.477 168 N N 0.455 119.170 118.700 0.026 0.000 2.207 168 N HA -0.046 4.694 4.740 -0.000 0.000 0.182 168 N C 1.889 177.404 175.510 0.009 0.000 1.020 168 N CA 0.351 53.404 53.050 0.005 0.000 0.858 168 N CB 0.152 38.627 38.487 -0.019 0.000 0.991 168 N HN 0.112 nan 8.380 nan 0.000 0.427 169 L N 1.016 122.248 121.223 0.015 0.000 2.465 169 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 169 L C 1.712 178.607 176.870 0.043 0.000 1.145 169 L CA 0.090 54.944 54.840 0.023 0.000 0.834 169 L CB -0.329 41.746 42.059 0.026 0.000 0.944 169 L HN 0.181 nan 8.230 nan 0.000 0.451 170 R N 0.000 120.533 120.500 0.056 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.129 56.100 0.048 0.000 0.921 170 R CB 0.000 30.327 30.300 0.045 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535