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_B 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 2.401 125.220 122.820 -0.001 0.000 2.469 16 A HA 0.885 5.205 4.320 0.000 0.000 0.299 16 A C -0.352 177.230 177.584 -0.003 0.000 1.098 16 A CA -0.748 51.288 52.037 -0.002 0.000 0.737 16 A CB 1.010 20.008 19.000 -0.002 0.000 1.312 16 A HN 0.705 nan 8.150 nan 0.000 0.414 17 N N -0.143 118.555 118.700 -0.003 0.000 2.379 17 N HA 0.243 4.983 4.740 0.000 0.000 0.260 17 N C 1.380 176.887 175.510 -0.005 0.000 1.254 17 N CA -0.495 52.553 53.050 -0.004 0.000 0.958 17 N CB 0.620 39.105 38.487 -0.003 0.000 1.208 17 N HN 0.738 nan 8.380 nan 0.000 0.532 18 R N 0.492 120.989 120.500 -0.005 0.000 2.134 18 R HA -0.242 4.098 4.340 0.000 0.000 0.248 18 R C 1.590 177.886 176.300 -0.006 0.000 1.143 18 R CA 2.223 58.319 56.100 -0.006 0.000 0.957 18 R CB -0.376 29.921 30.300 -0.006 0.000 0.867 18 R HN 0.669 nan 8.270 nan 0.000 0.441 19 A N -0.454 122.363 122.820 -0.005 0.000 1.897 19 A HA -0.010 4.310 4.320 0.000 0.000 0.215 19 A C 2.302 179.884 177.584 -0.004 0.000 1.181 19 A CA 1.502 53.537 52.037 -0.004 0.000 0.620 19 A CB -0.933 18.065 19.000 -0.003 0.000 0.821 19 A HN 0.566 nan 8.150 nan 0.000 0.443 20 G N -0.485 108.312 108.800 -0.004 0.000 2.421 20 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 20 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 20 G C 1.728 176.625 174.900 -0.004 0.000 1.171 20 G CA 1.007 46.105 45.100 -0.003 0.000 0.775 20 G HN 0.549 nan 8.290 nan 0.000 0.543 21 R N 0.141 120.637 120.500 -0.006 0.000 2.105 21 R HA -0.108 4.232 4.340 0.000 0.000 0.239 21 R C 2.633 178.927 176.300 -0.010 0.000 1.135 21 R CA 1.811 57.906 56.100 -0.008 0.000 0.967 21 R CB -0.242 30.052 30.300 -0.010 0.000 0.861 21 R HN 0.458 nan 8.270 nan 0.000 0.442 22 Q N -0.650 119.144 119.800 -0.010 0.000 2.123 22 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 22 Q C 2.152 178.148 176.000 -0.006 0.000 0.966 22 Q CA 1.183 56.980 55.803 -0.011 0.000 0.845 22 Q CB 0.005 28.737 28.738 -0.010 0.000 0.907 22 Q HN 0.422 nan 8.270 nan 0.000 0.439 23 A N 1.450 124.268 122.820 -0.003 0.000 1.883 23 A HA -0.215 4.105 4.320 0.000 0.000 0.217 23 A C 2.037 179.621 177.584 0.001 0.000 1.186 23 A CA 1.228 53.265 52.037 -0.000 0.000 0.624 23 A CB -0.356 18.644 19.000 0.000 0.000 0.822 23 A HN 0.124 nan 8.150 nan 0.000 0.444 24 R N -0.282 120.218 120.500 -0.000 0.000 2.103 24 R HA -0.102 4.238 4.340 0.000 0.000 0.242 24 R C 2.000 178.300 176.300 0.001 0.000 1.142 24 R CA 1.538 57.639 56.100 0.002 0.000 0.960 24 R CB -1.130 29.171 30.300 0.001 0.000 0.858 24 R HN 0.682 nan 8.270 nan 0.000 0.439 25 I N 0.262 120.827 120.570 -0.007 0.000 2.163 25 I HA -0.264 3.906 4.170 0.000 0.000 0.243 25 I C 2.283 178.398 176.117 -0.004 0.000 1.085 25 I CA 1.130 62.422 61.300 -0.014 0.000 1.347 25 I CB -0.279 37.703 38.000 -0.030 0.000 1.044 25 I HN -0.103 nan 8.210 nan 0.000 0.408 26 V N 0.870 120.784 119.914 0.001 0.000 2.407 26 V HA -0.303 3.817 4.120 0.000 0.000 0.248 26 V C 2.602 178.705 176.094 0.014 0.000 1.055 26 V CA 1.980 64.285 62.300 0.009 0.000 1.049 26 V CB -0.986 30.843 31.823 0.009 0.000 0.662 26 V HN 0.508 nan 8.190 nan 0.000 0.455 27 A N -0.179 122.649 122.820 0.012 0.000 1.872 27 A HA -0.101 4.219 4.320 0.000 0.000 0.214 27 A C 2.170 179.766 177.584 0.021 0.000 1.187 27 A CA 1.548 53.595 52.037 0.016 0.000 0.614 27 A CB -0.470 18.539 19.000 0.014 0.000 0.826 27 A HN 0.467 nan 8.150 nan 0.000 0.442 28 I N 0.005 120.587 120.570 0.019 0.000 2.208 28 I HA -0.275 3.895 4.170 0.000 0.000 0.245 28 I C 2.213 178.347 176.117 0.029 0.000 1.097 28 I CA 1.184 62.499 61.300 0.024 0.000 1.363 28 I CB -0.273 37.737 38.000 0.017 0.000 1.051 28 I HN 0.284 nan 8.210 nan 0.000 0.413 29 L N 0.222 121.462 121.223 0.028 0.000 2.265 29 L HA -0.166 4.175 4.340 0.000 0.000 0.215 29 L C 2.593 179.489 176.870 0.043 0.000 1.117 29 L CA 1.428 56.294 54.840 0.043 0.000 0.782 29 L CB -0.588 41.502 42.059 0.052 0.000 0.914 29 L HN 0.400 nan 8.230 nan 0.000 0.441 30 S N -1.679 114.041 115.700 0.033 0.000 2.439 30 S HA -0.073 4.397 4.470 0.000 0.000 0.224 30 S C 1.960 176.577 174.600 0.029 0.000 1.029 30 S CA 0.525 58.743 58.200 0.030 0.000 0.946 30 S CB -0.096 63.120 63.200 0.025 0.000 0.797 30 S HN 0.452 nan 8.310 nan 0.000 0.504 31 S N 1.020 116.738 115.700 0.030 0.000 2.548 31 S HA 0.661 5.131 4.470 0.000 0.000 0.215 31 S C 0.508 175.126 174.600 0.031 0.000 0.976 31 S CA -0.038 58.180 58.200 0.031 0.000 0.908 31 S CB -0.066 63.155 63.200 0.035 0.000 0.781 31 S HN 0.821 nan 8.310 nan 0.000 0.519 32 A N 0.565 123.404 122.820 0.033 0.000 2.527 32 A HA 0.799 5.119 4.320 0.000 0.000 0.293 32 A C -1.468 176.138 177.584 0.037 0.000 1.117 32 A CA -0.891 51.166 52.037 0.032 0.000 0.723 32 A CB 1.112 20.132 19.000 0.033 0.000 1.313 32 A HN 0.188 nan 8.150 nan 0.000 0.411 33 Q N 0.504 120.324 119.800 0.034 0.000 2.398 33 Q HA 0.520 4.860 4.340 0.000 0.000 0.251 33 Q C -0.977 175.055 176.000 0.053 0.000 0.999 33 Q CA -0.067 55.759 55.803 0.038 0.000 0.874 33 Q CB 1.478 30.230 28.738 0.024 0.000 1.215 33 Q HN 0.391 nan 8.270 nan 0.000 0.470 34 V N 4.020 123.985 119.914 0.085 0.000 2.347 34 V HA 0.345 4.465 4.120 0.000 0.000 0.280 34 V C 0.849 177.049 176.094 0.175 0.000 1.021 34 V CA -0.503 61.869 62.300 0.119 0.000 0.847 34 V CB 1.367 33.265 31.823 0.124 0.000 0.990 34 V HN 0.763 nan 8.190 nan 0.000 0.444 35 R N 2.284 122.861 120.500 0.129 0.000 2.265 35 R HA 0.218 4.558 4.340 0.000 0.000 0.194 35 R C 0.553 176.958 176.300 0.174 0.000 0.931 35 R CA 0.539 56.700 56.100 0.102 0.000 1.032 35 R CB 0.692 31.020 30.300 0.047 0.000 0.980 35 R HN 0.764 nan 8.270 nan 0.000 0.497 36 S N -1.473 114.351 115.700 0.206 0.000 2.596 36 S HA 0.198 4.668 4.470 0.000 0.000 0.270 36 S C 0.294 174.965 174.600 0.117 0.000 1.155 36 S CA -0.942 57.385 58.200 0.212 0.000 0.827 36 S CB 2.146 65.409 63.200 0.106 0.000 1.130 36 S HN -0.036 nan 8.310 nan 0.000 0.467 37 Q N 0.480 120.317 119.800 0.063 0.000 2.123 37 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 37 Q C 1.198 177.182 176.000 -0.026 0.000 0.966 37 Q CA 1.327 57.096 55.803 -0.057 0.000 0.845 37 Q CB -0.344 28.353 28.738 -0.068 0.000 0.907 37 Q HN 0.660 nan 8.270 nan 0.000 0.439 38 N N 1.030 119.733 118.700 0.005 0.000 2.149 38 N HA -0.201 4.539 4.740 0.000 0.000 0.188 38 N C 1.468 176.981 175.510 0.005 0.000 1.019 38 N CA 1.189 54.242 53.050 0.005 0.000 0.857 38 N CB -0.108 38.386 38.487 0.013 0.000 0.997 38 N HN 0.344 nan 8.380 nan 0.000 0.426 39 E N -0.073 120.136 120.200 0.015 0.000 2.072 39 E HA -0.119 4.231 4.350 0.000 0.000 0.191 39 E C 1.831 178.434 176.600 0.006 0.000 0.985 39 E CA 0.456 56.866 56.400 0.017 0.000 0.801 39 E CB -0.078 29.642 29.700 0.034 0.000 0.750 39 E HN 0.139 nan 8.360 nan 0.000 0.452 40 L N 0.906 122.123 121.223 -0.011 0.000 2.042 40 L HA -0.105 4.235 4.340 0.000 0.000 0.210 40 L C 2.218 179.073 176.870 -0.025 0.000 1.076 40 L CA 2.193 57.013 54.840 -0.032 0.000 0.749 40 L CB -0.753 41.251 42.059 -0.093 0.000 0.893 40 L HN 0.180 nan 8.230 nan 0.000 0.432 41 A N -0.594 122.212 122.820 -0.024 0.000 1.933 41 A HA -0.092 4.228 4.320 0.000 0.000 0.218 41 A C 2.446 180.028 177.584 -0.003 0.000 1.175 41 A CA 1.770 53.798 52.037 -0.015 0.000 0.628 41 A CB -1.095 17.896 19.000 -0.014 0.000 0.814 41 A HN 0.576 nan 8.150 nan 0.000 0.444 42 A N -0.392 122.428 122.820 0.001 0.000 1.898 42 A HA 0.013 4.333 4.320 0.000 0.000 0.216 42 A C 2.135 179.727 177.584 0.013 0.000 1.181 42 A CA 1.401 53.442 52.037 0.006 0.000 0.620 42 A CB -0.561 18.442 19.000 0.005 0.000 0.819 42 A HN 0.454 nan 8.150 nan 0.000 0.442 43 L N -0.762 120.469 121.223 0.013 0.000 2.083 43 L HA -0.158 4.182 4.340 0.000 0.000 0.209 43 L C 2.462 179.349 176.870 0.029 0.000 1.083 43 L CA 0.954 55.809 54.840 0.024 0.000 0.752 43 L CB -0.362 41.710 42.059 0.022 0.000 0.899 43 L HN 0.366 nan 8.230 nan 0.000 0.433 44 L N -1.021 120.211 121.223 0.015 0.000 2.131 44 L HA -0.081 4.259 4.340 0.000 0.000 0.206 44 L C 2.765 179.647 176.870 0.019 0.000 1.087 44 L CA 0.854 55.702 54.840 0.013 0.000 0.767 44 L CB -0.596 41.463 42.059 -0.000 0.000 0.917 44 L HN 0.190 nan 8.230 nan 0.000 0.441 45 A N 0.099 122.930 122.820 0.017 0.000 2.019 45 A HA -0.139 4.181 4.320 0.000 0.000 0.219 45 A C 2.483 180.087 177.584 0.034 0.000 1.164 45 A CA 1.519 53.568 52.037 0.020 0.000 0.644 45 A CB -0.573 18.436 19.000 0.014 0.000 0.805 45 A HN 0.387 nan 8.150 nan 0.000 0.449 46 A N 0.647 123.496 122.820 0.047 0.000 2.019 46 A HA -0.110 4.210 4.320 0.000 0.000 0.219 46 A C 1.566 179.209 177.584 0.099 0.000 1.164 46 A CA 1.378 53.463 52.037 0.081 0.000 0.644 46 A CB -0.425 18.634 19.000 0.099 0.000 0.805 46 A HN 0.757 nan 8.150 nan 0.000 0.449 47 E N -1.531 118.709 120.200 0.066 0.000 2.496 47 E HA 0.423 4.773 4.350 0.000 0.000 0.202 47 E C 0.810 177.426 176.600 0.026 0.000 1.021 47 E CA 0.116 56.542 56.400 0.043 0.000 1.015 47 E CB -0.376 29.341 29.700 0.029 0.000 1.102 47 E HN 0.591 nan 8.360 nan 0.000 0.452 48 G N 1.592 110.410 108.800 0.029 0.000 2.189 48 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 48 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 48 G C 0.228 175.136 174.900 0.013 0.000 0.975 48 G CA 0.217 45.328 45.100 0.020 0.000 0.644 48 G HN 0.424 nan 8.290 nan 0.000 0.537 49 I N 1.766 122.342 120.570 0.011 0.000 2.308 49 I HA 0.238 4.409 4.170 0.000 0.000 0.293 49 I C 0.221 176.340 176.117 0.004 0.000 1.078 49 I CA -0.044 61.260 61.300 0.006 0.000 1.292 49 I CB 0.659 38.660 38.000 0.003 0.000 1.423 49 I HN 0.108 nan 8.210 nan 0.000 0.493 50 E N 7.350 127.551 120.200 0.002 0.000 2.092 50 E HA 0.446 4.796 4.350 0.000 0.000 0.271 50 E C -0.737 175.861 176.600 -0.003 0.000 0.919 50 E CA -0.442 55.959 56.400 0.001 0.000 0.760 50 E CB 1.922 31.624 29.700 0.002 0.000 1.106 50 E HN 0.447 nan 8.360 nan 0.000 0.408 51 V N -0.345 119.565 119.914 -0.006 0.000 3.141 51 V HA 0.621 4.742 4.120 0.000 0.000 0.312 51 V C 0.288 176.376 176.094 -0.010 0.000 1.157 51 V CA -1.043 61.251 62.300 -0.009 0.000 1.041 51 V CB 1.531 33.346 31.823 -0.013 0.000 1.071 51 V HN 0.655 nan 8.190 nan 0.000 0.441 52 T N -1.698 112.850 114.554 -0.011 0.000 2.862 52 T HA 0.279 4.629 4.350 0.000 0.000 0.276 52 T C 0.845 175.536 174.700 -0.016 0.000 0.974 52 T CA 0.213 62.307 62.100 -0.010 0.000 0.966 52 T CB 1.375 70.239 68.868 -0.007 0.000 1.072 52 T HN 0.896 nan 8.240 nan 0.000 0.538 53 Q N 0.293 120.085 119.800 -0.014 0.000 2.084 53 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 53 Q C 2.378 178.366 176.000 -0.019 0.000 0.978 53 Q CA 1.992 57.784 55.803 -0.018 0.000 0.844 53 Q CB -0.999 27.733 28.738 -0.009 0.000 0.898 53 Q HN 0.888 nan 8.270 nan 0.000 0.426 54 A N 0.388 123.202 122.820 -0.011 0.000 1.903 54 A HA -0.231 4.090 4.320 0.000 0.000 0.219 54 A C 2.323 179.899 177.584 -0.015 0.000 1.191 54 A CA 2.436 54.468 52.037 -0.009 0.000 0.638 54 A CB -1.218 17.779 19.000 -0.005 0.000 0.823 54 A HN 0.536 nan 8.150 nan 0.000 0.451 55 T N 0.260 114.804 114.554 -0.017 0.000 2.788 55 T HA -0.067 4.283 4.350 0.000 0.000 0.268 55 T C 1.768 176.450 174.700 -0.031 0.000 1.044 55 T CA 1.476 63.564 62.100 -0.020 0.000 1.139 55 T CB -0.348 68.510 68.868 -0.017 0.000 0.867 55 T HN 0.384 nan 8.240 nan 0.000 0.454 56 L N 0.667 121.864 121.223 -0.042 0.000 2.109 56 L HA -0.042 4.298 4.340 0.000 0.000 0.207 56 L C 2.864 179.686 176.870 -0.079 0.000 1.086 56 L CA 0.839 55.637 54.840 -0.070 0.000 0.760 56 L CB -0.624 41.380 42.059 -0.090 0.000 0.910 56 L HN 0.274 nan 8.230 nan 0.000 0.437 57 S N 0.365 116.032 115.700 -0.054 0.000 2.359 57 S HA -0.242 4.228 4.470 0.000 0.000 0.223 57 S C 2.158 176.744 174.600 -0.024 0.000 1.039 57 S CA 1.628 59.807 58.200 -0.034 0.000 1.042 57 S CB -0.070 63.125 63.200 -0.009 0.000 0.915 57 S HN 0.331 nan 8.310 nan 0.000 0.439 58 R N 0.752 121.241 120.500 -0.020 0.000 2.081 58 R HA -0.038 4.302 4.340 0.000 0.000 0.235 58 R C 2.143 178.432 176.300 -0.018 0.000 1.131 58 R CA 1.680 57.772 56.100 -0.013 0.000 0.960 58 R CB -0.452 29.842 30.300 -0.010 0.000 0.856 58 R HN 0.433 nan 8.270 nan 0.000 0.436 59 D N 0.697 121.079 120.400 -0.030 0.000 2.104 59 D HA -0.155 4.486 4.640 0.000 0.000 0.194 59 D C 1.930 178.209 176.300 -0.034 0.000 0.994 59 D CA 1.216 55.196 54.000 -0.032 0.000 0.830 59 D CB -0.105 40.669 40.800 -0.043 0.000 0.959 59 D HN 0.192 nan 8.370 nan 0.000 0.452 60 L N 0.660 121.851 121.223 -0.054 0.000 2.109 60 L HA -0.087 4.254 4.340 0.000 0.000 0.207 60 L C 2.471 179.343 176.870 0.002 0.000 1.086 60 L CA 0.794 55.603 54.840 -0.051 0.000 0.760 60 L CB -0.283 41.695 42.059 -0.135 0.000 0.910 60 L HN 0.024 nan 8.230 nan 0.000 0.437 61 E N 0.771 120.975 120.200 0.006 0.000 2.051 61 E HA -0.258 4.092 4.350 0.000 0.000 0.192 61 E C 1.904 178.511 176.600 0.013 0.000 0.991 61 E CA 1.537 57.948 56.400 0.019 0.000 0.799 61 E CB 0.065 29.775 29.700 0.015 0.000 0.748 61 E HN 0.537 nan 8.360 nan 0.000 0.449 62 E N 0.064 120.267 120.200 0.004 0.000 2.118 62 E HA -0.193 4.157 4.350 0.000 0.000 0.195 62 E C 1.969 178.573 176.600 0.006 0.000 0.992 62 E CA 0.747 57.149 56.400 0.004 0.000 0.804 62 E CB -0.005 29.695 29.700 -0.001 0.000 0.741 62 E HN 0.202 nan 8.360 nan 0.000 0.458 63 L N -0.304 120.923 121.223 0.006 0.000 2.465 63 L HA 0.050 4.390 4.340 0.000 0.000 0.224 63 L C 1.539 178.421 176.870 0.020 0.000 1.145 63 L CA 1.424 56.270 54.840 0.010 0.000 0.834 63 L CB -0.969 41.093 42.059 0.006 0.000 0.944 63 L HN 0.291 nan 8.230 nan 0.000 0.451 64 G N -0.679 108.136 108.800 0.025 0.000 2.225 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 64 G C 0.605 175.535 174.900 0.051 0.000 1.024 64 G CA 0.324 45.444 45.100 0.033 0.000 0.784 64 G HN 0.714 nan 8.290 nan 0.000 0.507 65 A N -0.766 122.095 122.820 0.069 0.000 2.477 65 A HA 0.695 5.015 4.320 0.000 0.000 0.246 65 A C 0.763 178.444 177.584 0.161 0.000 1.078 65 A CA 0.479 52.588 52.037 0.119 0.000 0.770 65 A CB 0.756 19.837 19.000 0.134 0.000 1.011 65 A HN 1.921 nan 8.150 nan 0.000 0.494 66 V N 0.153 120.148 119.914 0.134 0.000 2.769 66 V HA 0.599 4.719 4.120 0.000 0.000 0.312 66 V C -0.145 175.922 176.094 -0.045 0.000 1.061 66 V CA -1.126 61.212 62.300 0.064 0.000 0.931 66 V CB 1.661 33.495 31.823 0.018 0.000 1.010 66 V HN 0.825 nan 8.190 nan 0.000 0.433 67 K N 3.540 123.806 120.400 -0.224 0.000 2.219 67 K HA 0.465 4.785 4.320 0.000 0.000 0.280 67 K C -0.878 175.590 176.600 -0.220 0.000 1.104 67 K CA -0.347 55.664 56.287 -0.460 0.000 0.925 67 K CB 0.432 32.553 32.500 -0.633 0.000 1.261 67 K HN 0.798 nan 8.250 nan 0.000 0.445 68 L N 5.378 126.509 121.223 -0.153 0.000 2.307 68 L HA 0.503 4.843 4.340 0.000 0.000 0.282 68 L C -0.390 176.437 176.870 -0.073 0.000 1.051 68 L CA -0.525 54.265 54.840 -0.083 0.000 0.804 68 L CB 0.845 42.877 42.059 -0.046 0.000 1.197 68 L HN 0.720 nan 8.230 nan 0.000 0.431 69 R N 2.654 123.122 120.500 -0.054 0.000 2.680 69 R HA 0.684 5.024 4.340 0.000 0.000 0.269 69 R C -0.706 175.576 176.300 -0.029 0.000 1.026 69 R CA -0.790 55.285 56.100 -0.042 0.000 0.889 69 R CB 1.278 31.550 30.300 -0.047 0.000 1.241 69 R HN 0.569 nan 8.270 nan 0.000 0.463 70 G N 0.407 109.194 108.800 -0.022 0.000 2.543 70 G HA2 0.554 4.514 3.960 0.000 0.000 0.267 70 G HA3 0.554 4.514 3.960 0.000 0.000 0.267 70 G C -0.661 174.229 174.900 -0.016 0.000 1.406 70 G CA -0.654 44.436 45.100 -0.017 0.000 1.048 70 G HN 0.752 nan 8.290 nan 0.000 0.548 71 A N -0.437 122.376 122.820 -0.013 0.000 2.450 71 A HA 0.462 4.782 4.320 0.000 0.000 0.255 71 A C 0.398 177.975 177.584 -0.011 0.000 1.096 71 A CA 0.359 52.389 52.037 -0.011 0.000 0.778 71 A CB -0.167 18.828 19.000 -0.009 0.000 1.031 71 A HN 0.778 nan 8.150 nan 0.000 0.494 72 D N 1.201 121.594 120.400 -0.012 0.000 2.837 72 D HA -0.170 4.470 4.640 0.000 0.000 0.230 72 D C 0.839 177.132 176.300 -0.013 0.000 1.152 72 D CA 1.461 55.455 54.000 -0.011 0.000 0.736 72 D CB -1.329 39.465 40.800 -0.009 0.000 1.084 72 D HN 0.891 nan 8.370 nan 0.000 0.429 73 G N -0.522 108.268 108.800 -0.016 0.000 3.371 73 G HA2 0.444 4.404 3.960 0.000 0.000 0.248 73 G HA3 0.444 4.404 3.960 0.000 0.000 0.248 73 G C 1.156 176.042 174.900 -0.022 0.000 1.161 73 G CA 0.950 46.039 45.100 -0.018 0.000 0.796 73 G HN 0.728 nan 8.290 nan 0.000 0.539 74 G N 0.180 108.968 108.800 -0.020 0.000 2.528 74 G HA2 -0.319 3.641 3.960 0.000 0.000 0.262 74 G HA3 -0.319 3.641 3.960 0.000 0.000 0.262 74 G C 0.999 175.881 174.900 -0.030 0.000 1.200 74 G CA 0.543 45.630 45.100 -0.021 0.000 0.951 74 G HN 0.317 nan 8.290 nan 0.000 0.566 75 T N 1.413 115.947 114.554 -0.033 0.000 3.054 75 T HA 0.475 4.825 4.350 0.000 0.000 0.259 75 T C 1.239 175.894 174.700 -0.075 0.000 1.092 75 T CA 2.302 64.375 62.100 -0.044 0.000 1.121 75 T CB -0.706 68.142 68.868 -0.032 0.000 0.912 75 T HN 2.515 nan 8.240 nan 0.000 0.489 76 G N 1.216 109.970 108.800 -0.077 0.000 2.629 76 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 76 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 76 G C -0.915 173.907 174.900 -0.130 0.000 1.232 76 G CA -0.510 44.522 45.100 -0.113 0.000 0.803 76 G HN 0.662 nan 8.290 nan 0.000 0.638 77 I N -2.061 118.432 120.570 -0.128 0.000 2.785 77 I HA 0.774 4.944 4.170 0.000 0.000 0.302 77 I C -0.527 175.518 176.117 -0.120 0.000 1.069 77 I CA -1.705 59.543 61.300 -0.087 0.000 1.045 77 I CB 1.969 39.967 38.000 -0.004 0.000 1.236 77 I HN 0.507 nan 8.210 nan 0.000 0.429 78 Y N 3.836 124.138 120.300 0.004 0.000 2.377 78 Y HA 0.502 5.052 4.550 0.000 0.000 0.330 78 Y C 0.506 176.409 175.900 0.005 0.000 1.108 78 Y CA -0.037 58.065 58.100 0.004 0.000 1.308 78 Y CB 1.453 39.916 38.460 0.005 0.000 1.216 78 Y HN 0.526 nan 8.280 nan 0.000 0.518 79 V N 2.525 122.527 119.914 0.146 0.000 2.925 79 V HA 0.789 4.909 4.120 0.000 0.000 0.311 79 V C -1.338 174.810 176.094 0.090 0.000 1.104 79 V CA -1.045 61.313 62.300 0.097 0.000 0.954 79 V CB 1.611 33.464 31.823 0.049 0.000 1.022 79 V HN 0.546 nan 8.190 nan 0.000 0.427 80 V N 3.994 123.947 119.914 0.066 0.000 2.398 80 V HA 0.797 4.917 4.120 0.000 0.000 0.286 80 V C -2.228 173.887 176.094 0.035 0.000 1.026 80 V CA -1.519 60.811 62.300 0.050 0.000 0.868 80 V CB 1.010 32.857 31.823 0.041 0.000 0.982 80 V HN 1.044 nan 8.190 nan 0.000 0.443 81 P HA 0.440 nan 4.420 nan 0.000 0.272 81 P C -0.437 176.873 177.300 0.017 0.000 1.223 81 P CA 0.126 63.239 63.100 0.021 0.000 0.784 81 P CB 0.294 32.005 31.700 0.019 0.000 0.923 91 S N 1.701 117.401 115.700 0.001 0.000 2.613 91 S HA 0.431 4.901 4.470 0.000 0.000 0.235 91 S C 1.013 175.612 174.600 -0.000 0.000 1.073 91 S CA 0.592 58.793 58.200 0.001 0.000 0.899 91 S CB 1.002 64.204 63.200 0.003 0.000 0.818 91 S HN 2.528 nan 8.310 nan 0.000 0.484 92 G N 1.453 110.252 108.800 -0.002 0.000 2.367 92 G HA2 0.117 4.077 3.960 0.000 0.000 0.295 92 G HA3 0.117 4.077 3.960 0.000 0.000 0.295 92 G C 0.936 175.835 174.900 -0.003 0.000 1.019 92 G CA 0.497 45.595 45.100 -0.003 0.000 1.224 92 G HN 1.243 nan 8.290 nan 0.000 0.510 93 G N -0.689 108.109 108.800 -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 1.440 176.338 174.900 -0.003 0.000 1.491 93 G CA 0.998 46.096 45.100 -0.003 0.000 1.017 93 G HN 1.479 nan 8.290 nan 0.000 0.603 94 T N 2.520 117.073 114.554 -0.003 0.000 2.962 94 T HA 0.033 4.383 4.350 0.000 0.000 0.270 94 T C 1.983 176.683 174.700 0.000 0.000 1.088 94 T CA 2.032 64.132 62.100 -0.000 0.000 1.127 94 T CB -0.350 68.514 68.868 -0.007 0.000 0.883 94 T HN 0.766 nan 8.240 nan 0.000 0.493 95 D N 1.258 121.656 120.400 -0.003 0.000 2.149 95 D HA -0.072 4.568 4.640 0.000 0.000 0.206 95 D C 2.131 178.427 176.300 -0.008 0.000 0.967 95 D CA 0.479 54.477 54.000 -0.003 0.000 0.848 95 D CB -0.541 40.257 40.800 -0.003 0.000 0.998 95 D HN 0.244 nan 8.370 nan 0.000 0.474 96 R N 0.351 120.844 120.500 -0.013 0.000 2.133 96 R HA -0.206 4.134 4.340 0.000 0.000 0.245 96 R C 2.523 178.798 176.300 -0.042 0.000 1.137 96 R CA 2.044 58.128 56.100 -0.027 0.000 0.947 96 R CB -0.395 29.887 30.300 -0.030 0.000 0.865 96 R HN 0.232 nan 8.270 nan 0.000 0.437 97 M N -0.228 119.355 119.600 -0.029 0.000 2.086 97 M HA -0.153 4.327 4.480 0.000 0.000 0.261 97 M C 2.160 178.460 176.300 -0.001 0.000 1.067 97 M CA 2.226 57.513 55.300 -0.021 0.000 1.116 97 M CB -0.205 32.407 32.600 0.020 0.000 1.348 97 M HN 0.310 nan 8.290 nan 0.000 0.407 98 A N 0.508 123.337 122.820 0.014 0.000 1.972 98 A HA -0.205 4.115 4.320 0.000 0.000 0.219 98 A C 2.224 179.813 177.584 0.009 0.000 1.169 98 A CA 1.808 53.859 52.037 0.024 0.000 0.635 98 A CB -0.835 18.176 19.000 0.018 0.000 0.810 98 A HN 0.645 nan 8.150 nan 0.000 0.446 99 R N -0.389 120.108 120.500 -0.004 0.000 2.080 99 R HA -0.096 4.244 4.340 0.000 0.000 0.236 99 R C 2.029 178.321 176.300 -0.014 0.000 1.137 99 R CA 1.765 57.861 56.100 -0.006 0.000 0.943 99 R CB -0.425 29.870 30.300 -0.008 0.000 0.846 99 R HN 0.546 nan 8.270 nan 0.000 0.431 100 L N 0.742 121.939 121.223 -0.044 0.000 2.083 100 L HA -0.190 4.150 4.340 0.000 0.000 0.209 100 L C 2.476 179.320 176.870 -0.044 0.000 1.083 100 L CA 0.967 55.765 54.840 -0.070 0.000 0.752 100 L CB -0.383 41.567 42.059 -0.181 0.000 0.899 100 L HN 0.296 nan 8.230 nan 0.000 0.433 101 L N -0.354 120.853 121.223 -0.027 0.000 2.042 101 L HA -0.172 4.168 4.340 0.000 0.000 0.210 101 L C 2.699 179.570 176.870 0.002 0.000 1.076 101 L CA 1.484 56.319 54.840 -0.008 0.000 0.749 101 L CB -1.192 40.894 42.059 0.044 0.000 0.893 101 L HN 0.313 nan 8.230 nan 0.000 0.432 102 G N -0.836 107.969 108.800 0.008 0.000 2.469 102 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 102 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 102 G C 1.541 176.447 174.900 0.010 0.000 1.150 102 G CA 1.020 46.127 45.100 0.011 0.000 0.763 102 G HN 0.455 nan 8.290 nan 0.000 0.561 103 E N -0.628 119.577 120.200 0.009 0.000 2.166 103 E HA 0.150 4.500 4.350 0.000 0.000 0.192 103 E C 2.232 178.843 176.600 0.019 0.000 0.967 103 E CA 0.102 56.513 56.400 0.019 0.000 0.840 103 E CB 0.035 29.753 29.700 0.031 0.000 0.795 103 E HN 0.442 nan 8.360 nan 0.000 0.470 104 L N 0.780 122.007 121.223 0.007 0.000 2.638 104 L HA 0.257 4.597 4.340 0.000 0.000 0.232 104 L C 0.755 177.613 176.870 -0.019 0.000 1.099 104 L CA -0.231 54.613 54.840 0.006 0.000 0.883 104 L CB 0.676 42.742 42.059 0.012 0.000 1.136 104 L HN 0.108 nan 8.230 nan 0.000 0.492 105 L N 1.316 122.522 121.223 -0.029 0.000 2.342 105 L HA 0.102 4.442 4.340 0.000 0.000 0.285 105 L C 0.993 177.848 176.870 -0.024 0.000 1.095 105 L CA -0.053 54.761 54.840 -0.043 0.000 0.843 105 L CB 1.469 43.505 42.059 -0.038 0.000 1.201 105 L HN -0.020 nan 8.230 nan 0.000 0.445 106 V N 2.891 122.789 119.914 -0.027 0.000 2.500 106 V HA 0.005 4.126 4.120 0.000 0.000 0.243 106 V C 0.867 176.953 176.094 -0.014 0.000 1.039 106 V CA 1.176 63.467 62.300 -0.016 0.000 1.053 106 V CB 0.318 32.133 31.823 -0.014 0.000 0.695 106 V HN 0.904 nan 8.190 nan 0.000 0.463 107 S N -0.879 114.807 115.700 -0.023 0.000 2.567 107 S HA 0.608 5.078 4.470 0.000 0.000 0.270 107 S C -0.644 173.942 174.600 -0.024 0.000 1.152 107 S CA -0.064 58.128 58.200 -0.015 0.000 0.835 107 S CB 2.184 65.378 63.200 -0.010 0.000 1.115 107 S HN 0.427 nan 8.310 nan 0.000 0.459 108 T N -1.054 113.497 114.554 -0.004 0.000 2.901 108 T HA 0.881 5.232 4.350 0.000 0.000 0.293 108 T C -1.358 173.349 174.700 0.012 0.000 1.084 108 T CA -0.394 61.707 62.100 0.002 0.000 1.008 108 T CB 1.998 70.893 68.868 0.045 0.000 1.170 108 T HN 0.802 nan 8.240 nan 0.000 0.509 109 D N -0.820 119.589 120.400 0.016 0.000 2.738 109 D HA 0.503 5.143 4.640 0.000 0.000 0.308 109 D C -2.029 174.285 176.300 0.023 0.000 1.311 109 D CA -0.140 53.870 54.000 0.016 0.000 0.799 109 D CB 2.353 43.156 40.800 0.005 0.000 1.332 109 D HN 1.037 nan 8.370 nan 0.000 0.441 110 D N -1.542 118.870 120.400 0.019 0.000 2.653 110 D HA 0.585 5.225 4.640 0.000 0.000 0.258 110 D C -1.660 174.649 176.300 0.015 0.000 1.252 110 D CA -0.583 53.431 54.000 0.023 0.000 0.777 110 D CB 1.524 42.343 40.800 0.031 0.000 1.339 110 D HN 0.221 nan 8.370 nan 0.000 0.422 111 S N 0.171 115.880 115.700 0.014 0.000 2.584 111 S HA 0.581 5.051 4.470 0.000 0.000 0.280 111 S C 0.566 175.172 174.600 0.011 0.000 1.162 111 S CA 0.316 58.522 58.200 0.010 0.000 0.951 111 S CB 0.480 63.685 63.200 0.007 0.000 1.108 111 S HN 1.687 nan 8.310 nan 0.000 0.464 112 G N 5.053 113.858 108.800 0.009 0.000 2.651 112 G HA2 -0.362 3.598 3.960 0.000 0.000 0.315 112 G HA3 -0.362 3.598 3.960 0.000 0.000 0.315 112 G C 0.404 175.311 174.900 0.011 0.000 1.258 112 G CA 0.749 45.854 45.100 0.008 0.000 1.002 112 G HN 1.493 nan 8.290 nan 0.000 0.551 113 N N 1.257 119.963 118.700 0.011 0.000 2.322 113 N HA 0.264 5.004 4.740 0.000 0.000 0.216 113 N C 0.252 175.774 175.510 0.021 0.000 1.144 113 N CA 0.299 53.358 53.050 0.014 0.000 0.830 113 N CB -0.115 38.379 38.487 0.011 0.000 1.034 113 N HN 0.623 nan 8.380 nan 0.000 0.484 114 L N 0.240 121.476 121.223 0.022 0.000 2.365 114 L HA 0.724 5.064 4.340 0.000 0.000 0.273 114 L C -0.260 176.633 176.870 0.037 0.000 1.000 114 L CA -1.182 53.674 54.840 0.027 0.000 0.819 114 L CB 1.986 44.054 42.059 0.015 0.000 1.284 114 L HN -0.008 nan 8.230 nan 0.000 0.418 115 A N 3.018 125.873 122.820 0.058 0.000 2.312 115 A HA 0.796 5.116 4.320 0.000 0.000 0.326 115 A C -0.666 176.930 177.584 0.021 0.000 1.172 115 A CA -0.486 51.593 52.037 0.069 0.000 0.821 115 A CB 1.400 20.500 19.000 0.166 0.000 1.166 115 A HN 0.407 nan 8.150 nan 0.000 0.493 116 V N 3.492 123.407 119.914 0.001 0.000 2.409 116 V HA 0.393 4.513 4.120 0.000 0.000 0.291 116 V C -0.394 175.665 176.094 -0.059 0.000 1.020 116 V CA -0.230 62.051 62.300 -0.032 0.000 0.848 116 V CB 1.119 32.930 31.823 -0.020 0.000 0.990 116 V HN 0.745 nan 8.190 nan 0.000 0.430 117 L N 5.503 126.660 121.223 -0.108 0.000 2.329 117 L HA 0.709 5.050 4.340 0.000 0.000 0.279 117 L C -0.190 176.616 176.870 -0.106 0.000 1.014 117 L CA -0.862 53.892 54.840 -0.144 0.000 0.814 117 L CB 1.866 43.762 42.059 -0.273 0.000 1.257 117 L HN 0.451 nan 8.230 nan 0.000 0.424 118 R N 1.547 121.998 120.500 -0.081 0.000 2.393 118 R HA 0.598 4.938 4.340 0.000 0.000 0.310 118 R C -0.207 176.060 176.300 -0.055 0.000 0.968 118 R CA -0.472 55.594 56.100 -0.057 0.000 0.867 118 R CB 1.967 32.246 30.300 -0.036 0.000 1.124 118 R HN 0.792 nan 8.270 nan 0.000 0.450 119 T N -0.561 113.967 114.554 -0.043 0.000 2.907 119 T HA 0.675 5.025 4.350 0.000 0.000 0.290 119 T C -2.599 172.095 174.700 -0.009 0.000 1.066 119 T CA -2.351 59.732 62.100 -0.028 0.000 1.012 119 T CB 2.208 71.061 68.868 -0.026 0.000 1.184 119 T HN 0.139 nan 8.240 nan 0.000 0.522 120 P HA 0.338 nan 4.420 nan 0.000 0.271 120 P C -2.648 174.660 177.300 0.014 0.000 1.244 120 P CA -1.239 61.867 63.100 0.009 0.000 0.793 120 P CB -0.815 30.894 31.700 0.016 0.000 0.984 121 P HA 0.094 nan 4.420 nan 0.000 0.271 121 P C 0.966 178.280 177.300 0.024 0.000 1.216 121 P CA 1.062 64.172 63.100 0.016 0.000 0.776 121 P CB 0.065 31.772 31.700 0.011 0.000 0.881 122 G N 2.541 111.362 108.800 0.036 0.000 2.245 122 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 122 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 122 G C 1.031 175.976 174.900 0.075 0.000 0.985 122 G CA 0.423 45.553 45.100 0.050 0.000 0.625 122 G HN 0.700 nan 8.290 nan 0.000 0.536 123 A N 0.135 122.997 122.820 0.071 0.000 2.218 123 A HA 0.725 5.045 4.320 0.000 0.000 0.209 123 A C 2.557 180.209 177.584 0.113 0.000 1.168 123 A CA 1.572 53.675 52.037 0.110 0.000 0.804 123 A CB -0.418 18.638 19.000 0.093 0.000 0.834 123 A HN 1.682 nan 8.150 nan 0.000 0.482 124 A N -0.549 122.304 122.820 0.055 0.000 1.902 124 A HA -0.193 4.127 4.320 0.000 0.000 0.217 124 A C 2.018 179.577 177.584 -0.041 0.000 1.181 124 A CA 1.548 53.568 52.037 -0.028 0.000 0.623 124 A CB -0.884 18.059 19.000 -0.095 0.000 0.818 124 A HN 0.641 nan 8.150 nan 0.000 0.443 125 H N -2.717 116.385 119.070 0.054 0.000 2.389 125 H HA -0.137 4.419 4.556 0.000 0.000 0.299 125 H C 1.955 177.351 175.328 0.113 0.000 1.081 125 H CA 1.803 57.889 56.048 0.062 0.000 1.345 125 H CB -0.310 29.485 29.762 0.056 0.000 1.393 125 H HN 0.757 nan 8.280 nan 0.000 0.520 126 Y N 0.756 121.113 120.300 0.094 0.000 2.089 126 Y HA -0.271 4.279 4.550 0.000 0.000 0.282 126 Y C 2.673 178.582 175.900 0.016 0.000 1.139 126 Y CA 0.880 59.008 58.100 0.047 0.000 1.123 126 Y CB -0.135 38.345 38.460 0.032 0.000 0.980 126 Y HN 0.074 nan 8.280 nan 0.000 0.493 127 L N 0.829 122.013 121.223 -0.065 0.000 2.012 127 L HA -0.171 4.169 4.340 0.000 0.000 0.210 127 L C 2.448 179.240 176.870 -0.131 0.000 1.073 127 L CA 2.192 56.935 54.840 -0.163 0.000 0.748 127 L CB -1.359 40.628 42.059 -0.120 0.000 0.891 127 L HN 0.287 nan 8.230 nan 0.000 0.431 128 A N -0.990 121.776 122.820 -0.091 0.000 1.933 128 A HA -0.226 4.094 4.320 0.000 0.000 0.218 128 A C 2.514 180.077 177.584 -0.035 0.000 1.175 128 A CA 2.146 54.135 52.037 -0.081 0.000 0.628 128 A CB -1.114 17.824 19.000 -0.104 0.000 0.814 128 A HN 0.689 nan 8.150 nan 0.000 0.444 129 S N 0.126 115.823 115.700 -0.006 0.000 2.383 129 S HA 0.052 4.522 4.470 0.000 0.000 0.227 129 S C 2.117 176.704 174.600 -0.023 0.000 1.026 129 S CA 1.341 59.551 58.200 0.016 0.000 0.981 129 S CB -0.662 62.580 63.200 0.069 0.000 0.818 129 S HN 0.917 nan 8.310 nan 0.000 0.472 130 A N 1.950 124.718 122.820 -0.087 0.000 1.902 130 A HA 0.073 4.393 4.320 0.000 0.000 0.217 130 A C 2.229 179.792 177.584 -0.036 0.000 1.181 130 A CA 1.511 53.491 52.037 -0.096 0.000 0.623 130 A CB -0.862 18.026 19.000 -0.186 0.000 0.818 130 A HN 0.617 nan 8.150 nan 0.000 0.443 131 I N -0.131 120.426 120.570 -0.023 0.000 2.179 131 I HA -0.244 3.926 4.170 0.000 0.000 0.242 131 I C 1.925 178.067 176.117 0.041 0.000 1.088 131 I CA 1.481 62.805 61.300 0.040 0.000 1.357 131 I CB -0.524 37.505 38.000 0.049 0.000 1.051 131 I HN 0.251 nan 8.210 nan 0.000 0.409 132 D N 0.911 121.324 120.400 0.022 0.000 2.133 132 D HA -0.185 4.455 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 1.314 55.328 54.000 0.024 0.000 0.840 132 D CB -0.300 40.513 40.800 0.022 0.000 0.947 132 D HN 0.335 nan 8.370 nan 0.000 0.452 133 R N 0.397 120.905 120.500 0.013 0.000 2.189 133 R HA 0.073 4.413 4.340 0.000 0.000 0.218 133 R C 2.081 178.386 176.300 0.009 0.000 1.074 133 R CA 0.790 56.896 56.100 0.010 0.000 0.991 133 R CB -0.082 30.221 30.300 0.005 0.000 0.883 133 R HN 0.072 nan 8.270 nan 0.000 0.457 134 A N 1.210 124.037 122.820 0.013 0.000 2.119 134 A HA 0.169 4.489 4.320 0.000 0.000 0.217 134 A C 1.284 178.874 177.584 0.010 0.000 1.153 134 A CA 0.720 52.764 52.037 0.012 0.000 0.692 134 A CB -0.098 18.915 19.000 0.021 0.000 0.799 134 A HN 0.310 nan 8.150 nan 0.000 0.458 135 A N -0.961 121.868 122.820 0.015 0.000 2.511 135 A HA -0.149 4.171 4.320 0.000 0.000 0.297 135 A C 0.234 177.820 177.584 0.003 0.000 1.476 135 A CA 0.822 52.865 52.037 0.011 0.000 0.757 135 A CB -2.462 16.542 19.000 0.007 0.000 1.072 135 A HN 0.633 nan 8.150 nan 0.000 0.413 136 L N -0.818 120.407 121.223 0.003 0.000 2.499 136 L HA 0.097 4.437 4.340 0.000 0.000 0.273 136 L C -0.672 176.189 176.870 -0.016 0.000 1.195 136 L CA -1.218 53.612 54.840 -0.018 0.000 0.882 136 L CB 0.073 42.109 42.059 -0.038 0.000 1.133 136 L HN 0.203 nan 8.230 nan 0.000 0.483 137 P HA -0.163 nan 4.420 nan 0.000 0.219 137 P C 0.762 178.050 177.300 -0.019 0.000 1.146 137 P CA 1.115 64.204 63.100 -0.018 0.000 0.808 137 P CB 0.207 31.894 31.700 -0.022 0.000 0.779 138 Q N -1.359 118.422 119.800 -0.031 0.000 2.360 138 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 138 Q C -0.034 175.956 176.000 -0.015 0.000 0.915 138 Q CA 0.223 56.008 55.803 -0.030 0.000 0.943 138 Q CB 0.040 28.747 28.738 -0.052 0.000 1.064 138 Q HN 0.073 nan 8.270 nan 0.000 0.511 139 V N 0.761 120.674 119.914 -0.002 0.000 2.347 139 V HA 0.115 4.235 4.120 0.000 0.000 0.280 139 V C 0.932 177.040 176.094 0.023 0.000 1.021 139 V CA -0.276 62.040 62.300 0.026 0.000 0.847 139 V CB 1.599 33.457 31.823 0.057 0.000 0.990 139 V HN 0.005 nan 8.190 nan 0.000 0.444 140 V N 4.100 124.028 119.914 0.023 0.000 2.453 140 V HA 0.284 4.404 4.120 0.000 0.000 0.247 140 V C 1.146 177.252 176.094 0.021 0.000 1.048 140 V CA 1.730 64.041 62.300 0.018 0.000 1.049 140 V CB -0.464 31.368 31.823 0.015 0.000 0.672 140 V HN 0.984 nan 8.190 nan 0.000 0.457 141 G N -0.914 107.902 108.800 0.027 0.000 2.451 141 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 141 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 141 G C -0.951 173.963 174.900 0.024 0.000 1.427 141 G CA 0.190 45.304 45.100 0.024 0.000 0.792 141 G HN 0.277 nan 8.290 nan 0.000 0.498 142 T N -2.013 112.548 114.554 0.012 0.000 2.896 142 T HA 0.778 5.129 4.350 0.000 0.000 0.297 142 T C -1.114 173.573 174.700 -0.022 0.000 1.108 142 T CA -0.824 61.272 62.100 -0.008 0.000 1.004 142 T CB 2.087 70.943 68.868 -0.021 0.000 1.159 142 T HN 0.703 nan 8.240 nan 0.000 0.499 143 I N 1.416 121.958 120.570 -0.047 0.000 2.534 143 I HA 0.617 4.787 4.170 0.000 0.000 0.288 143 I C -0.172 175.867 176.117 -0.130 0.000 1.077 143 I CA -0.860 60.403 61.300 -0.062 0.000 1.051 143 I CB 1.437 39.416 38.000 -0.034 0.000 1.234 143 I HN 1.097 nan 8.210 nan 0.000 0.425 144 A N 4.327 126.999 122.820 -0.247 0.000 2.330 144 A HA 0.850 5.170 4.320 0.000 0.000 0.327 144 A C 0.402 177.759 177.584 -0.378 0.000 1.155 144 A CA -0.094 51.699 52.037 -0.407 0.000 0.803 144 A CB 1.474 20.034 19.000 -0.734 0.000 1.208 144 A HN 0.852 nan 8.150 nan 0.000 0.477 145 G N 0.353 109.033 108.800 -0.199 0.000 3.226 145 G HA2 0.313 4.273 3.960 0.000 0.000 0.190 145 G HA3 0.313 4.273 3.960 0.000 0.000 0.190 145 G C 0.493 175.386 174.900 -0.013 0.000 1.988 145 G CA 1.048 46.114 45.100 -0.058 0.000 0.859 145 G HN 0.670 nan 8.290 nan 0.000 0.631 146 D N -1.252 119.155 120.400 0.012 0.000 2.725 146 D HA 0.035 4.675 4.640 0.000 0.000 0.269 146 D C 1.032 177.344 176.300 0.019 0.000 1.018 146 D CA 1.005 55.033 54.000 0.048 0.000 0.956 146 D CB 0.410 41.235 40.800 0.041 0.000 1.141 146 D HN 0.262 nan 8.370 nan 0.000 0.478 147 D N -0.834 119.563 120.400 -0.005 0.000 2.563 147 D HA 0.158 4.798 4.640 0.000 0.000 0.237 147 D C -0.576 175.702 176.300 -0.036 0.000 1.282 147 D CA -0.083 53.909 54.000 -0.014 0.000 0.816 147 D CB 0.303 41.100 40.800 -0.006 0.000 1.066 147 D HN -0.036 nan 8.370 nan 0.000 0.501 148 T N 0.437 114.958 114.554 -0.054 0.000 2.916 148 T HA 0.609 4.959 4.350 0.000 0.000 0.305 148 T C -0.510 174.131 174.700 -0.100 0.000 1.119 148 T CA -0.543 61.517 62.100 -0.067 0.000 1.008 148 T CB 2.056 70.895 68.868 -0.048 0.000 1.129 148 T HN 0.009 nan 8.240 nan 0.000 0.480 149 I N 2.414 122.918 120.570 -0.110 0.000 2.533 149 I HA 0.398 4.568 4.170 0.000 0.000 0.290 149 I C -1.256 174.801 176.117 -0.099 0.000 1.056 149 I CA -1.010 60.213 61.300 -0.128 0.000 1.057 149 I CB 1.968 39.867 38.000 -0.168 0.000 1.240 149 I HN 0.273 nan 8.210 nan 0.000 0.423 150 L N 7.074 128.252 121.223 -0.075 0.000 2.276 150 L HA 0.452 4.792 4.340 0.000 0.000 0.286 150 L C -0.321 176.530 176.870 -0.031 0.000 1.061 150 L CA -0.258 54.555 54.840 -0.044 0.000 0.807 150 L CB 1.501 43.543 42.059 -0.028 0.000 1.177 150 L HN 0.261 nan 8.230 nan 0.000 0.429 151 V N 5.223 125.136 119.914 -0.003 0.000 2.384 151 V HA 0.406 4.526 4.120 0.000 0.000 0.287 151 V C -0.164 175.964 176.094 0.057 0.000 1.020 151 V CA -0.889 61.438 62.300 0.045 0.000 0.850 151 V CB 1.821 33.720 31.823 0.126 0.000 0.987 151 V HN 0.376 nan 8.190 nan 0.000 0.436 152 V N 4.607 124.548 119.914 0.045 0.000 2.406 152 V HA 0.563 4.683 4.120 0.000 0.000 0.272 152 V C 0.782 176.899 176.094 0.038 0.000 1.043 152 V CA -0.357 61.963 62.300 0.034 0.000 0.915 152 V CB 1.295 33.132 31.823 0.022 0.000 0.988 152 V HN 0.986 nan 8.190 nan 0.000 0.466 153 A N 5.649 128.489 122.820 0.033 0.000 2.363 153 A HA 0.487 4.807 4.320 0.000 0.000 0.270 153 A C 0.446 178.037 177.584 0.012 0.000 1.121 153 A CA -0.405 51.645 52.037 0.023 0.000 0.800 153 A CB 0.136 19.147 19.000 0.018 0.000 1.052 153 A HN 0.867 nan 8.150 nan 0.000 0.493 154 R N 2.510 123.013 120.500 0.005 0.000 2.347 154 R HA 0.133 4.473 4.340 0.000 0.000 0.304 154 R C -0.305 175.994 176.300 -0.002 0.000 1.072 154 R CA -0.196 55.905 56.100 0.001 0.000 0.980 154 R CB 0.341 30.640 30.300 -0.002 0.000 0.986 154 R HN 0.815 nan 8.270 nan 0.000 0.448 155 E N 5.601 125.801 120.200 -0.000 0.000 2.442 155 E HA -0.013 4.337 4.350 0.000 0.000 0.262 155 E C -1.631 174.967 176.600 -0.005 0.000 1.004 155 E CA -1.186 55.213 56.400 -0.002 0.000 0.928 155 E CB 0.560 30.260 29.700 -0.000 0.000 0.937 155 E HN 0.563 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 -0.006 0.000 1.381 156 P CA -0.138 62.959 63.100 -0.005 0.000 0.940 156 P CB 0.251 31.947 31.700 -0.005 0.000 1.435 157 T N 1.329 115.877 114.554 -0.009 0.000 2.946 157 T HA 0.223 4.573 4.350 0.000 0.000 0.311 157 T C 0.823 175.520 174.700 -0.005 0.000 1.063 157 T CA 0.493 62.586 62.100 -0.012 0.000 1.139 157 T CB 0.218 69.075 68.868 -0.019 0.000 0.994 157 T HN 0.284 nan 8.240 nan 0.000 0.547 158 T N -0.412 114.139 114.554 -0.004 0.000 2.948 158 T HA 0.571 4.922 4.350 0.000 0.000 0.285 158 T C 1.737 176.443 174.700 0.011 0.000 1.019 158 T CA -0.454 61.648 62.100 0.003 0.000 1.013 158 T CB 1.446 70.316 68.868 0.003 0.000 1.117 158 T HN 0.498 nan 8.240 nan 0.000 0.533 159 G N -0.030 108.782 108.800 0.020 0.000 2.422 159 G HA2 0.002 3.962 3.960 0.000 0.000 0.218 159 G HA3 0.002 3.962 3.960 0.000 0.000 0.218 159 G C 1.693 176.617 174.900 0.041 0.000 1.146 159 G CA 0.734 45.857 45.100 0.037 0.000 0.769 159 G HN 1.071 nan 8.290 nan 0.000 0.547 160 A N 0.350 123.185 122.820 0.025 0.000 1.908 160 A HA -0.138 4.183 4.320 0.000 0.000 0.218 160 A C 2.281 179.874 177.584 0.015 0.000 1.181 160 A CA 2.109 54.160 52.037 0.022 0.000 0.627 160 A CB -0.513 18.494 19.000 0.013 0.000 0.818 160 A HN 0.487 nan 8.150 nan 0.000 0.445 161 Q N -1.072 118.729 119.800 0.001 0.000 2.046 161 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 161 Q C 1.909 177.883 176.000 -0.042 0.000 0.975 161 Q CA 1.390 57.181 55.803 -0.021 0.000 0.836 161 Q CB -0.227 28.494 28.738 -0.028 0.000 0.896 161 Q HN 0.421 nan 8.270 nan 0.000 0.428 162 L N 0.824 122.029 121.223 -0.031 0.000 2.013 162 L HA -0.215 4.125 4.340 0.000 0.000 0.212 162 L C 2.432 179.306 176.870 0.007 0.000 1.073 162 L CA 2.261 57.063 54.840 -0.065 0.000 0.753 162 L CB -1.282 40.812 42.059 0.059 0.000 0.890 162 L HN 0.366 nan 8.230 nan 0.000 0.432 163 A N -0.991 121.902 122.820 0.121 0.000 1.902 163 A HA -0.097 4.223 4.320 0.000 0.000 0.217 163 A C 2.412 180.063 177.584 0.111 0.000 1.181 163 A CA 1.646 53.797 52.037 0.190 0.000 0.623 163 A CB -1.326 17.739 19.000 0.110 0.000 0.818 163 A HN 0.468 nan 8.150 nan 0.000 0.443 164 G N -0.508 108.311 108.800 0.032 0.000 2.421 164 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 164 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 164 G C 1.670 176.549 174.900 -0.035 0.000 1.171 164 G CA 1.290 46.391 45.100 0.002 0.000 0.775 164 G HN 0.525 nan 8.290 nan 0.000 0.543 165 M N -0.521 119.008 119.600 -0.117 0.000 2.108 165 M HA -0.032 4.448 4.480 0.000 0.000 0.261 165 M C 2.261 178.427 176.300 -0.223 0.000 1.066 165 M CA 1.599 56.769 55.300 -0.217 0.000 1.107 165 M CB -0.241 32.148 32.600 -0.351 0.000 1.356 165 M HN 0.199 nan 8.290 nan 0.000 0.406 166 F N 1.010 120.952 119.950 -0.013 0.000 2.186 166 F HA -0.128 4.399 4.527 0.000 0.000 0.299 166 F C 2.502 178.294 175.800 -0.013 0.000 1.090 166 F CA 1.156 59.147 58.000 -0.015 0.000 1.307 166 F CB -0.791 38.199 39.000 -0.017 0.000 1.019 166 F HN 0.190 nan 8.300 nan 0.000 0.489 167 E N 0.041 120.330 120.200 0.150 0.000 2.204 167 E HA -0.203 4.147 4.350 0.000 0.000 0.195 167 E C 1.883 178.511 176.600 0.047 0.000 0.990 167 E CA 0.652 57.102 56.400 0.084 0.000 0.821 167 E CB -0.572 29.163 29.700 0.058 0.000 0.750 167 E HN 0.547 nan 8.360 nan 0.000 0.477 168 N N 0.461 119.176 118.700 0.024 0.000 2.251 168 N HA -0.042 4.698 4.740 0.000 0.000 0.181 168 N C 1.879 177.394 175.510 0.007 0.000 1.019 168 N CA 0.312 53.364 53.050 0.003 0.000 0.862 168 N CB 0.165 38.639 38.487 -0.022 0.000 0.992 168 N HN 0.109 nan 8.380 nan 0.000 0.429 169 L N 0.978 122.208 121.223 0.011 0.000 2.465 169 L HA 0.032 4.372 4.340 0.000 0.000 0.224 169 L C 1.704 178.599 176.870 0.042 0.000 1.145 169 L CA 0.099 54.951 54.840 0.021 0.000 0.834 169 L CB -0.324 41.749 42.059 0.023 0.000 0.944 169 L HN 0.165 nan 8.230 nan 0.000 0.451 170 R N 0.000 120.533 120.500 0.055 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