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 3ak9_1_D DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSE SDKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL TDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAVVANDVR KAIGEAKDED TADIFTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.887 176.870 0.028 0.000 1.165 14 L CA 0.000 54.848 54.840 0.014 0.000 0.813 14 L CB 0.000 42.063 42.059 0.006 0.000 0.961 15 L N 1.715 122.951 121.223 0.022 0.000 2.397 15 L HA 0.281 4.622 4.340 0.001 0.000 0.271 15 L C -0.359 176.542 176.870 0.051 0.000 1.148 15 L CA -0.261 54.606 54.840 0.044 0.000 0.825 15 L CB 0.441 42.516 42.059 0.026 0.000 1.117 15 L HN 0.487 nan 8.230 nan 0.000 0.456 16 Y N 2.336 122.633 120.300 -0.005 0.000 2.610 16 Y HA 0.167 4.718 4.550 0.001 0.000 0.332 16 Y C 0.319 176.215 175.900 -0.007 0.000 1.201 16 Y CA 0.498 58.594 58.100 -0.006 0.000 1.465 16 Y CB 0.818 39.275 38.460 -0.005 0.000 1.283 16 Y HN 0.572 nan 8.280 nan 0.000 0.563 17 T N 5.583 119.523 114.554 -1.022 0.000 2.894 17 T HA 0.349 4.700 4.350 0.001 0.000 0.309 17 T C 0.449 174.561 174.700 -0.979 0.000 1.208 17 T CA -0.850 60.746 62.100 -0.839 0.000 1.016 17 T CB 1.299 69.963 68.868 -0.341 0.000 1.192 17 T HN 0.813 nan 8.240 nan 0.000 0.491 18 R N 1.468 121.642 120.500 -0.542 0.000 2.285 18 R HA 0.066 4.407 4.340 0.001 0.000 0.213 18 R C 0.922 177.122 176.300 -0.168 0.000 1.068 18 R CA 0.113 56.066 56.100 -0.245 0.000 1.004 18 R CB -0.109 30.150 30.300 -0.068 0.000 0.873 18 R HN 0.452 nan 8.270 nan 0.000 0.467 19 N N 2.449 121.039 118.700 -0.184 0.000 2.440 19 N HA -0.102 4.639 4.740 0.001 0.000 0.265 19 N C -0.256 175.186 175.510 -0.114 0.000 1.239 19 N CA 0.430 53.406 53.050 -0.124 0.000 0.909 19 N CB 0.828 39.243 38.487 -0.119 0.000 1.066 19 N HN 0.156 nan 8.380 nan 0.000 0.474 20 D N 2.681 123.037 120.400 -0.073 0.000 2.388 20 D HA 0.011 4.651 4.640 0.001 0.000 0.221 20 D C 0.124 176.399 176.300 -0.043 0.000 1.133 20 D CA -0.354 53.615 54.000 -0.052 0.000 0.831 20 D CB -0.345 40.436 40.800 -0.030 0.000 0.962 20 D HN 0.101 nan 8.370 nan 0.000 0.502 21 V N 1.927 121.811 119.914 -0.051 0.000 2.720 21 V HA -0.024 4.097 4.120 0.001 0.000 0.307 21 V C 1.304 177.377 176.094 -0.034 0.000 1.071 21 V CA 0.168 62.442 62.300 -0.042 0.000 1.199 21 V CB 0.285 32.079 31.823 -0.050 0.000 0.900 21 V HN 0.505 nan 8.190 nan 0.000 0.494 22 S N 3.229 118.915 115.700 -0.024 0.000 2.566 22 S HA 0.018 4.489 4.470 0.001 0.000 0.280 22 S C 1.142 175.733 174.600 -0.015 0.000 1.343 22 S CA 0.401 58.591 58.200 -0.016 0.000 1.036 22 S CB 0.605 63.798 63.200 -0.011 0.000 0.866 22 S HN 0.864 nan 8.310 nan 0.000 0.526 23 E N 1.279 121.474 120.200 -0.008 0.000 2.070 23 E HA -0.214 4.137 4.350 0.001 0.000 0.197 23 E C 2.106 178.703 176.600 -0.005 0.000 1.004 23 E CA 1.548 57.946 56.400 -0.005 0.000 0.805 23 E CB -0.433 29.270 29.700 0.004 0.000 0.744 23 E HN 0.786 nan 8.360 nan 0.000 0.451 24 S N 0.309 116.007 115.700 -0.004 0.000 2.359 24 S HA -0.193 4.277 4.470 0.001 0.000 0.224 24 S C 1.584 176.181 174.600 -0.005 0.000 1.035 24 S CA 1.809 60.008 58.200 -0.002 0.000 1.018 24 S CB -0.373 62.826 63.200 -0.001 0.000 0.876 24 S HN 0.307 nan 8.310 nan 0.000 0.448 25 D N 0.859 121.254 120.400 -0.009 0.000 2.144 25 D HA -0.019 4.621 4.640 0.001 0.000 0.200 25 D C 2.093 178.383 176.300 -0.017 0.000 0.978 25 D CA 0.942 54.935 54.000 -0.012 0.000 0.833 25 D CB -0.259 40.530 40.800 -0.018 0.000 0.961 25 D HN 0.497 nan 8.370 nan 0.000 0.470 26 K N 0.730 121.117 120.400 -0.021 0.000 2.032 26 K HA -0.118 4.203 4.320 0.001 0.000 0.209 26 K C 2.112 178.703 176.600 -0.015 0.000 1.048 26 K CA 1.064 57.336 56.287 -0.025 0.000 0.927 26 K CB 0.050 32.532 32.500 -0.029 0.000 0.712 26 K HN 0.063 nan 8.250 nan 0.000 0.441 27 K N 0.359 120.754 120.400 -0.008 0.000 2.026 27 K HA -0.115 4.206 4.320 0.001 0.000 0.208 27 K C 2.255 178.857 176.600 0.004 0.000 1.048 27 K CA 1.344 57.631 56.287 -0.001 0.000 0.929 27 K CB -0.179 32.322 32.500 0.002 0.000 0.713 27 K HN 0.131 nan 8.250 nan 0.000 0.439 28 A N 0.933 123.756 122.820 0.005 0.000 1.933 28 A HA -0.141 4.180 4.320 0.001 0.000 0.218 28 A C 2.206 179.803 177.584 0.023 0.000 1.175 28 A CA 1.982 54.027 52.037 0.013 0.000 0.628 28 A CB -0.873 18.135 19.000 0.012 0.000 0.814 28 A HN 0.266 nan 8.150 nan 0.000 0.444 29 T N -0.446 114.114 114.554 0.011 0.000 2.777 29 T HA -0.082 4.269 4.350 0.001 0.000 0.266 29 T C 1.872 176.582 174.700 0.017 0.000 1.040 29 T CA 1.371 63.477 62.100 0.011 0.000 1.141 29 T CB -0.397 68.453 68.868 -0.029 0.000 0.868 29 T HN 0.138 nan 8.240 nan 0.000 0.444 30 V N 1.865 121.781 119.914 0.003 0.000 2.332 30 V HA -0.167 3.954 4.120 0.001 0.000 0.248 30 V C 2.720 178.828 176.094 0.024 0.000 1.055 30 V CA 1.607 63.910 62.300 0.005 0.000 1.038 30 V CB -0.507 31.314 31.823 -0.003 0.000 0.651 30 V HN 0.416 nan 8.190 nan 0.000 0.450 31 E N -0.325 119.891 120.200 0.026 0.000 2.077 31 E HA -0.209 4.141 4.350 0.001 0.000 0.193 31 E C 2.097 178.725 176.600 0.047 0.000 0.989 31 E CA 1.120 57.538 56.400 0.030 0.000 0.800 31 E CB -0.471 29.243 29.700 0.022 0.000 0.746 31 E HN 0.458 nan 8.360 nan 0.000 0.452 32 L N 0.665 121.933 121.223 0.074 0.000 2.093 32 L HA -0.095 4.246 4.340 0.001 0.000 0.208 32 L C 2.271 179.253 176.870 0.188 0.000 1.085 32 L CA 1.231 56.140 54.840 0.115 0.000 0.755 32 L CB -0.478 41.690 42.059 0.181 0.000 0.904 32 L HN 0.055 nan 8.230 nan 0.000 0.435 33 L N -0.702 120.646 121.223 0.208 0.000 2.046 33 L HA -0.231 4.110 4.340 0.001 0.000 0.208 33 L C 2.150 179.074 176.870 0.090 0.000 1.077 33 L CA 1.841 56.799 54.840 0.197 0.000 0.747 33 L CB -0.633 41.463 42.059 0.060 0.000 0.896 33 L HN 0.377 nan 8.230 nan 0.000 0.432 34 N N -0.570 118.162 118.700 0.052 0.000 2.244 34 N HA -0.202 4.539 4.740 0.001 0.000 0.183 34 N C 1.898 177.426 175.510 0.031 0.000 1.016 34 N CA 0.665 53.734 53.050 0.032 0.000 0.866 34 N CB -0.060 38.441 38.487 0.024 0.000 0.980 34 N HN 0.186 nan 8.380 nan 0.000 0.430 35 R N 0.957 121.474 120.500 0.028 0.000 2.081 35 R HA -0.120 4.221 4.340 0.001 0.000 0.235 35 R C 1.871 178.182 176.300 0.019 0.000 1.131 35 R CA 1.314 57.423 56.100 0.015 0.000 0.960 35 R CB 0.085 30.383 30.300 -0.004 0.000 0.856 35 R HN 0.212 nan 8.270 nan 0.000 0.436 36 Q N -0.136 119.665 119.800 0.002 0.000 2.083 36 Q HA -0.080 4.261 4.340 0.001 0.000 0.198 36 Q C 2.269 178.295 176.000 0.043 0.000 0.969 36 Q CA 1.335 57.139 55.803 0.000 0.000 0.838 36 Q CB -0.297 28.358 28.738 -0.140 0.000 0.900 36 Q HN 0.254 nan 8.270 nan 0.000 0.436 37 V N 1.471 121.386 119.914 0.002 0.000 2.287 37 V HA -0.274 3.846 4.120 0.001 0.000 0.248 37 V C 2.362 178.511 176.094 0.092 0.000 1.053 37 V CA 1.617 63.929 62.300 0.021 0.000 1.027 37 V CB -0.592 31.237 31.823 0.010 0.000 0.646 37 V HN 0.251 nan 8.190 nan 0.000 0.447 38 I N 0.414 121.028 120.570 0.072 0.000 2.163 38 I HA -0.340 3.830 4.170 0.001 0.000 0.243 38 I C 2.793 178.960 176.117 0.084 0.000 1.085 38 I CA 2.225 63.565 61.300 0.066 0.000 1.347 38 I CB -0.443 37.583 38.000 0.044 0.000 1.044 38 I HN 0.512 nan 8.210 nan 0.000 0.408 39 Q N -0.100 119.764 119.800 0.107 0.000 2.245 39 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 39 Q C 2.074 178.122 176.000 0.080 0.000 0.955 39 Q CA 1.296 57.143 55.803 0.073 0.000 0.870 39 Q CB -0.471 28.290 28.738 0.039 0.000 0.945 39 Q HN 0.319 nan 8.270 nan 0.000 0.461 40 F N 1.528 121.446 119.950 -0.053 0.000 2.186 40 F HA -0.014 4.514 4.527 0.001 0.000 0.299 40 F C 2.054 177.831 175.800 -0.039 0.000 1.090 40 F CA 0.665 58.634 58.000 -0.052 0.000 1.307 40 F CB -0.165 38.829 39.000 -0.010 0.000 1.019 40 F HN 0.006 nan 8.300 nan 0.000 0.489 41 I N -0.332 120.337 120.570 0.165 0.000 2.179 41 I HA -0.294 3.877 4.170 0.001 0.000 0.242 41 I C 2.230 178.364 176.117 0.028 0.000 1.088 41 I CA 1.698 63.048 61.300 0.083 0.000 1.357 41 I CB -0.418 37.624 38.000 0.070 0.000 1.051 41 I HN 0.039 nan 8.210 nan 0.000 0.409 42 D N 0.891 121.302 120.400 0.018 0.000 2.117 42 D HA -0.189 4.451 4.640 0.001 0.000 0.197 42 D C 2.022 178.288 176.300 -0.058 0.000 0.987 42 D CA 1.082 55.078 54.000 -0.007 0.000 0.829 42 D CB -0.021 40.781 40.800 0.003 0.000 0.961 42 D HN 0.114 nan 8.370 nan 0.000 0.460 43 L N 0.373 121.526 121.223 -0.116 0.000 2.131 43 L HA -0.114 4.227 4.340 0.001 0.000 0.210 43 L C 2.361 179.127 176.870 -0.173 0.000 1.092 43 L CA 1.927 56.636 54.840 -0.220 0.000 0.759 43 L CB -0.806 40.982 42.059 -0.452 0.000 0.903 43 L HN 0.146 nan 8.230 nan 0.000 0.435 44 S N -1.096 114.539 115.700 -0.108 0.000 2.368 44 S HA -0.186 4.284 4.470 0.001 0.000 0.225 44 S C 2.020 176.555 174.600 -0.108 0.000 1.030 44 S CA 1.405 59.560 58.200 -0.075 0.000 0.999 44 S CB -0.863 62.330 63.200 -0.012 0.000 0.844 44 S HN 0.483 nan 8.310 nan 0.000 0.459 45 L N 0.609 121.783 121.223 -0.083 0.000 2.056 45 L HA 0.005 4.345 4.340 0.001 0.000 0.207 45 L C 2.689 179.457 176.870 -0.170 0.000 1.078 45 L CA 1.343 56.130 54.840 -0.087 0.000 0.749 45 L CB -0.664 41.385 42.059 -0.016 0.000 0.901 45 L HN 0.308 nan 8.230 nan 0.000 0.433 46 I N -0.338 120.124 120.570 -0.180 0.000 2.286 46 I HA -0.280 3.890 4.170 0.001 0.000 0.248 46 I C 2.513 178.398 176.117 -0.385 0.000 1.115 46 I CA 1.471 62.573 61.300 -0.330 0.000 1.392 46 I CB -0.413 37.450 38.000 -0.230 0.000 1.065 46 I HN 0.267 nan 8.210 nan 0.000 0.418 47 T N 0.429 114.852 114.554 -0.219 0.000 2.746 47 T HA -0.149 4.202 4.350 0.001 0.000 0.267 47 T C 1.991 176.472 174.700 -0.366 0.000 1.039 47 T CA 1.047 63.048 62.100 -0.166 0.000 1.142 47 T CB -0.064 68.789 68.868 -0.025 0.000 0.866 47 T HN 0.162 nan 8.240 nan 0.000 0.444 48 K N 0.928 121.020 120.400 -0.513 0.000 2.057 48 K HA -0.040 4.281 4.320 0.001 0.000 0.206 48 K C 2.448 178.367 176.600 -1.135 0.000 1.050 48 K CA 1.069 56.772 56.287 -0.973 0.000 0.935 48 K CB -0.438 31.410 32.500 -1.087 0.000 0.715 48 K HN 0.283 nan 8.250 nan 0.000 0.439 49 Q N 0.942 120.370 119.800 -0.620 0.000 2.077 49 Q HA -0.142 4.198 4.340 0.001 0.000 0.206 49 Q C 1.805 177.715 176.000 -0.150 0.000 0.989 49 Q CA 2.286 57.964 55.803 -0.209 0.000 0.853 49 Q CB -0.349 28.292 28.738 -0.162 0.000 0.907 49 Q HN 0.275 nan 8.270 nan 0.000 0.418 50 A N -0.821 121.814 122.820 -0.308 0.000 1.873 50 A HA -0.186 4.135 4.320 0.001 0.000 0.215 50 A C 1.998 179.405 177.584 -0.295 0.000 1.186 50 A CA 1.669 53.526 52.037 -0.299 0.000 0.616 50 A CB -1.145 17.771 19.000 -0.140 0.000 0.823 50 A HN 0.734 nan 8.150 nan 0.000 0.442 51 H N -1.591 117.256 119.070 -0.371 0.000 2.321 51 H HA -0.237 4.319 4.556 0.001 0.000 0.295 51 H C 1.783 177.152 175.328 0.068 0.000 1.102 51 H CA 2.639 58.511 56.048 -0.293 0.000 1.266 51 H CB -0.219 29.194 29.762 -0.583 0.000 1.363 51 H HN 0.616 nan 8.280 nan 0.000 0.492 52 W N 0.344 121.694 121.300 0.084 0.000 2.418 52 W HA 0.035 4.696 4.660 0.001 0.000 0.292 52 W C 1.257 177.823 176.519 0.078 0.000 1.213 52 W CA 0.601 57.995 57.345 0.082 0.000 1.283 52 W CB -0.465 29.063 29.460 0.112 0.000 1.119 52 W HN 0.355 nan 8.180 nan 0.000 0.542 53 N N 0.006 118.855 118.700 0.249 0.000 2.214 53 N HA 0.069 4.809 4.740 0.001 0.000 0.214 53 N C 0.368 176.017 175.510 0.232 0.000 1.132 53 N CA 0.144 53.351 53.050 0.262 0.000 0.856 53 N CB 0.199 38.860 38.487 0.289 0.000 1.020 53 N HN 0.184 nan 8.380 nan 0.000 0.509 54 M N 0.446 120.094 119.600 0.079 0.000 2.342 54 M HA 0.518 4.998 4.480 0.001 0.000 0.332 54 M C -0.283 176.163 176.300 0.244 0.000 1.166 54 M CA -0.521 54.879 55.300 0.165 0.000 1.086 54 M CB 1.528 34.154 32.600 0.043 0.000 1.541 54 M HN -0.113 nan 8.290 nan 0.000 0.462 55 R N 0.991 121.615 120.500 0.208 0.000 2.663 55 R HA 0.958 5.298 4.340 0.001 0.000 0.267 55 R C -0.613 175.739 176.300 0.087 0.000 1.038 55 R CA -0.608 55.501 56.100 0.015 0.000 0.886 55 R CB 1.339 31.566 30.300 -0.123 0.000 1.249 55 R HN 1.209 nan 8.270 nan 0.000 0.463 56 G N 0.295 109.121 108.800 0.044 0.000 2.298 56 G HA2 0.324 4.285 3.960 0.001 0.000 0.309 56 G HA3 0.324 4.285 3.960 0.001 0.000 0.309 56 G C -1.044 173.908 174.900 0.087 0.000 1.279 56 G CA -0.526 44.609 45.100 0.059 0.000 1.042 56 G HN 0.946 nan 8.290 nan 0.000 0.480 57 A N -0.168 122.690 122.820 0.063 0.000 2.567 57 A HA 0.464 4.785 4.320 0.001 0.000 0.240 57 A C 1.329 178.953 177.584 0.066 0.000 1.053 57 A CA 1.852 53.920 52.037 0.053 0.000 0.755 57 A CB -0.280 18.739 19.000 0.032 0.000 0.978 57 A HN 2.572 nan 8.150 nan 0.000 0.507 58 N N 0.151 118.884 118.700 0.054 0.000 2.782 58 N HA -0.240 4.501 4.740 0.001 0.000 0.251 58 N C 0.059 175.588 175.510 0.032 0.000 1.101 58 N CA 1.488 54.551 53.050 0.021 0.000 0.764 58 N CB -1.973 36.505 38.487 -0.016 0.000 1.122 58 N HN 0.821 nan 8.380 nan 0.000 0.561 59 F N 0.668 120.594 119.950 -0.040 0.000 2.069 59 F HA -0.085 4.442 4.527 0.000 0.000 0.298 59 F C 2.061 177.833 175.800 -0.046 0.000 1.113 59 F CA 2.017 59.989 58.000 -0.048 0.000 1.214 59 F CB -0.592 38.366 39.000 -0.069 0.000 0.978 59 F HN 0.209 nan 8.300 nan 0.000 0.474 60 I N 0.902 121.332 120.570 -0.233 0.000 2.252 60 I HA -0.103 4.067 4.170 0.001 0.000 0.245 60 I C 2.378 178.311 176.117 -0.306 0.000 1.102 60 I CA 1.709 62.773 61.300 -0.393 0.000 1.385 60 I CB -1.108 36.865 38.000 -0.045 0.000 1.064 60 I HN 0.224 nan 8.210 nan 0.000 0.414 61 A N -0.530 122.167 122.820 -0.206 0.000 1.930 61 A HA -0.109 4.212 4.320 0.001 0.000 0.217 61 A C 2.354 179.783 177.584 -0.259 0.000 1.175 61 A CA 1.912 53.829 52.037 -0.200 0.000 0.627 61 A CB -1.116 17.784 19.000 -0.166 0.000 0.815 61 A HN 0.311 nan 8.150 nan 0.000 0.443 62 V N -0.548 119.207 119.914 -0.265 0.000 2.307 62 V HA -0.259 3.861 4.120 0.001 0.000 0.245 62 V C 2.438 178.343 176.094 -0.314 0.000 1.045 62 V CA 2.407 64.542 62.300 -0.275 0.000 1.024 62 V CB -1.020 30.692 31.823 -0.185 0.000 0.651 62 V HN 0.857 nan 8.190 nan 0.000 0.449 63 H N 0.844 119.597 119.070 -0.528 0.000 2.289 63 H HA -0.216 4.340 4.556 0.001 0.000 0.296 63 H C 2.270 177.456 175.328 -0.237 0.000 1.091 63 H CA 2.500 58.241 56.048 -0.512 0.000 1.274 63 H CB -0.011 29.106 29.762 -1.075 0.000 1.364 63 H HN 0.532 nan 8.280 nan 0.000 0.490 64 E N -0.256 119.792 120.200 -0.252 0.000 2.106 64 E HA -0.168 4.183 4.350 0.001 0.000 0.192 64 E C 2.370 178.768 176.600 -0.336 0.000 0.984 64 E CA 0.920 57.177 56.400 -0.238 0.000 0.806 64 E CB -0.122 29.488 29.700 -0.149 0.000 0.750 64 E HN 0.558 nan 8.360 nan 0.000 0.458 65 M N 0.826 120.179 119.600 -0.411 0.000 2.108 65 M HA -0.195 4.285 4.480 0.001 0.000 0.261 65 M C 1.954 177.677 176.300 -0.960 0.000 1.066 65 M CA 1.476 56.408 55.300 -0.614 0.000 1.107 65 M CB 0.020 32.247 32.600 -0.623 0.000 1.356 65 M HN 0.123 nan 8.290 nan 0.000 0.406 66 L N -0.233 120.526 121.223 -0.773 0.000 2.201 66 L HA -0.211 4.129 4.340 0.001 0.000 0.212 66 L C 1.832 178.373 176.870 -0.548 0.000 1.105 66 L CA 0.845 55.258 54.840 -0.711 0.000 0.775 66 L CB -0.857 40.955 42.059 -0.412 0.000 0.913 66 L HN 0.274 nan 8.230 nan 0.000 0.440 67 D N 0.238 120.316 120.400 -0.535 0.000 2.144 67 D HA -0.129 4.512 4.640 0.001 0.000 0.199 67 D C 2.142 178.265 176.300 -0.295 0.000 0.984 67 D CA 1.413 55.133 54.000 -0.467 0.000 0.834 67 D CB -0.229 40.320 40.800 -0.418 0.000 0.955 67 D HN 0.294 nan 8.370 nan 0.000 0.465 68 G N 0.048 108.670 108.800 -0.295 0.000 2.440 68 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 68 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 68 G C 1.356 176.202 174.900 -0.090 0.000 1.154 68 G CA 0.328 45.331 45.100 -0.161 0.000 0.767 68 G HN 0.153 nan 8.290 nan 0.000 0.552 69 F N 1.244 120.928 119.950 -0.444 0.000 2.102 69 F HA 0.026 4.554 4.527 0.001 0.000 0.298 69 F C 2.636 178.308 175.800 -0.212 0.000 1.105 69 F CA 1.030 58.656 58.000 -0.623 0.000 1.239 69 F CB -1.066 37.597 39.000 -0.562 0.000 0.991 69 F HN 0.122 nan 8.300 nan 0.000 0.474 70 R N 0.653 121.155 120.500 0.003 0.000 2.083 70 R HA -0.152 4.189 4.340 0.001 0.000 0.237 70 R C 2.005 178.314 176.300 0.016 0.000 1.137 70 R CA 2.388 58.474 56.100 -0.024 0.000 0.951 70 R CB -1.317 28.889 30.300 -0.156 0.000 0.851 70 R HN 0.200 nan 8.270 nan 0.000 0.434 71 T N 0.345 114.896 114.554 -0.006 0.000 2.720 71 T HA -0.131 4.219 4.350 0.001 0.000 0.268 71 T C 1.783 176.527 174.700 0.074 0.000 1.037 71 T CA 1.697 63.808 62.100 0.018 0.000 1.144 71 T CB -0.567 68.300 68.868 -0.001 0.000 0.864 71 T HN 0.476 nan 8.240 nan 0.000 0.444 72 A N 1.080 123.993 122.820 0.154 0.000 1.898 72 A HA 0.065 4.385 4.320 0.001 0.000 0.216 72 A C 2.315 180.093 177.584 0.324 0.000 1.181 72 A CA 1.038 53.226 52.037 0.252 0.000 0.620 72 A CB -0.803 18.530 19.000 0.555 0.000 0.819 72 A HN 0.469 nan 8.150 nan 0.000 0.442 73 L N -0.612 120.825 121.223 0.356 0.000 2.042 73 L HA -0.198 4.143 4.340 0.001 0.000 0.210 73 L C 2.776 179.829 176.870 0.306 0.000 1.076 73 L CA 1.880 56.948 54.840 0.381 0.000 0.749 73 L CB -1.022 41.155 42.059 0.196 0.000 0.893 73 L HN 0.344 nan 8.230 nan 0.000 0.432 74 T N -1.340 113.311 114.554 0.161 0.000 2.788 74 T HA -0.222 4.128 4.350 0.001 0.000 0.268 74 T C 1.474 176.212 174.700 0.064 0.000 1.044 74 T CA 1.693 63.853 62.100 0.100 0.000 1.139 74 T CB -0.263 68.636 68.868 0.051 0.000 0.867 74 T HN 0.385 nan 8.240 nan 0.000 0.454 75 D N 0.440 120.852 120.400 0.020 0.000 2.097 75 D HA -0.162 4.478 4.640 0.001 0.000 0.195 75 D C 2.079 178.322 176.300 -0.095 0.000 0.989 75 D CA 1.103 55.058 54.000 -0.075 0.000 0.827 75 D CB -0.012 40.689 40.800 -0.166 0.000 0.966 75 D HN 0.420 nan 8.370 nan 0.000 0.456 76 H N -0.424 118.697 119.070 0.085 0.000 2.353 76 H HA -0.061 4.495 4.556 0.001 0.000 0.300 76 H C 2.323 177.593 175.328 -0.097 0.000 1.090 76 H CA 1.502 57.558 56.048 0.013 0.000 1.327 76 H CB -0.441 29.374 29.762 0.090 0.000 1.383 76 H HN 0.329 nan 8.280 nan 0.000 0.508 77 L N -0.004 121.261 121.223 0.069 0.000 2.156 77 L HA 0.018 4.359 4.340 0.001 0.000 0.208 77 L C 1.890 178.748 176.870 -0.019 0.000 1.095 77 L CA 1.925 56.742 54.840 -0.037 0.000 0.770 77 L CB -0.600 41.503 42.059 0.073 0.000 0.914 77 L HN -0.067 nan 8.230 nan 0.000 0.439 78 D N 0.136 120.537 120.400 0.002 0.000 2.117 78 D HA -0.190 4.450 4.640 0.001 0.000 0.197 78 D C 1.918 178.202 176.300 -0.028 0.000 0.987 78 D CA 1.913 55.906 54.000 -0.010 0.000 0.829 78 D CB 0.011 40.806 40.800 -0.009 0.000 0.961 78 D HN 0.424 nan 8.370 nan 0.000 0.460 79 T N -0.207 114.327 114.554 -0.033 0.000 2.746 79 T HA -0.135 4.216 4.350 0.001 0.000 0.267 79 T C 2.004 176.664 174.700 -0.066 0.000 1.039 79 T CA 1.111 63.184 62.100 -0.044 0.000 1.142 79 T CB -0.191 68.659 68.868 -0.031 0.000 0.866 79 T HN 0.210 nan 8.240 nan 0.000 0.444 80 M N 0.861 120.416 119.600 -0.076 0.000 2.099 80 M HA -0.020 4.461 4.480 0.001 0.000 0.262 80 M C 2.887 179.147 176.300 -0.066 0.000 1.067 80 M CA 1.526 56.770 55.300 -0.093 0.000 1.124 80 M CB -0.508 32.032 32.600 -0.099 0.000 1.353 80 M HN 0.306 nan 8.290 nan 0.000 0.410 81 A N 0.480 123.272 122.820 -0.047 0.000 1.883 81 A HA -0.201 4.120 4.320 0.001 0.000 0.217 81 A C 1.914 179.478 177.584 -0.034 0.000 1.186 81 A CA 1.909 53.928 52.037 -0.029 0.000 0.624 81 A CB -0.753 18.237 19.000 -0.016 0.000 0.822 81 A HN 0.554 nan 8.150 nan 0.000 0.444 82 E N -1.234 118.943 120.200 -0.039 0.000 2.208 82 E HA -0.167 4.184 4.350 0.001 0.000 0.193 82 E C 2.228 178.796 176.600 -0.053 0.000 0.988 82 E CA 0.896 57.272 56.400 -0.040 0.000 0.828 82 E CB -0.079 29.599 29.700 -0.037 0.000 0.763 82 E HN 0.460 nan 8.360 nan 0.000 0.478 83 R N 1.375 121.832 120.500 -0.072 0.000 2.081 83 R HA -0.091 4.249 4.340 0.001 0.000 0.235 83 R C 1.987 178.241 176.300 -0.077 0.000 1.131 83 R CA 1.602 57.648 56.100 -0.090 0.000 0.960 83 R CB -0.632 29.586 30.300 -0.137 0.000 0.856 83 R HN 0.138 nan 8.270 nan 0.000 0.436 84 A N -0.340 122.442 122.820 -0.062 0.000 1.902 84 A HA -0.104 4.216 4.320 0.001 0.000 0.217 84 A C 2.300 179.861 177.584 -0.038 0.000 1.181 84 A CA 1.827 53.838 52.037 -0.043 0.000 0.623 84 A CB -0.705 18.280 19.000 -0.025 0.000 0.818 84 A HN 0.185 nan 8.150 nan 0.000 0.443 85 V N -0.172 119.720 119.914 -0.036 0.000 2.427 85 V HA -0.304 3.817 4.120 0.001 0.000 0.248 85 V C 2.564 178.633 176.094 -0.042 0.000 1.051 85 V CA 2.155 64.436 62.300 -0.032 0.000 1.048 85 V CB -0.982 30.826 31.823 -0.025 0.000 0.666 85 V HN 0.643 nan 8.190 nan 0.000 0.456 86 Q N -0.218 119.551 119.800 -0.051 0.000 2.181 86 Q HA -0.150 4.191 4.340 0.001 0.000 0.205 86 Q C 2.019 177.976 176.000 -0.072 0.000 0.980 86 Q CA 1.454 57.220 55.803 -0.062 0.000 0.862 86 Q CB -0.228 28.471 28.738 -0.065 0.000 0.905 86 Q HN 0.549 nan 8.270 nan 0.000 0.429 87 L N -1.246 119.938 121.223 -0.066 0.000 2.599 87 L HA 0.135 4.476 4.340 0.001 0.000 0.230 87 L C 1.081 177.915 176.870 -0.060 0.000 1.141 87 L CA 0.440 55.240 54.840 -0.066 0.000 0.877 87 L CB 0.086 42.110 42.059 -0.059 0.000 1.009 87 L HN 0.458 nan 8.230 nan 0.000 0.447 88 G N -0.470 108.297 108.800 -0.054 0.000 2.163 88 G HA2 -0.192 3.769 3.960 0.001 0.000 0.213 88 G HA3 -0.192 3.769 3.960 0.001 0.000 0.213 88 G C 0.489 175.376 174.900 -0.021 0.000 0.991 88 G CA -0.285 44.791 45.100 -0.040 0.000 0.653 88 G HN 0.486 nan 8.290 nan 0.000 0.518 89 G N -1.079 107.709 108.800 -0.021 0.000 2.547 89 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 89 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 89 G C -0.164 174.732 174.900 -0.007 0.000 1.211 89 G CA 0.016 45.109 45.100 -0.011 0.000 0.950 89 G HN 0.920 nan 8.290 nan 0.000 0.504 90 V N 0.664 120.578 119.914 -0.001 0.000 2.398 90 V HA 0.569 4.690 4.120 0.001 0.000 0.286 90 V C 0.708 176.803 176.094 0.002 0.000 1.026 90 V CA -0.761 61.540 62.300 0.001 0.000 0.868 90 V CB 0.971 32.797 31.823 0.005 0.000 0.982 90 V HN 1.000 nan 8.190 nan 0.000 0.443 91 A N 6.486 129.306 122.820 0.000 0.000 2.409 91 A HA 0.699 5.020 4.320 0.001 0.000 0.262 91 A C -0.432 177.157 177.584 0.009 0.000 1.113 91 A CA -0.233 51.805 52.037 0.003 0.000 0.790 91 A CB 0.082 19.081 19.000 -0.002 0.000 1.046 91 A HN 0.820 nan 8.150 nan 0.000 0.496 92 L N 3.044 124.274 121.223 0.013 0.000 2.294 92 L HA 0.587 4.928 4.340 0.001 0.000 0.283 92 L C 0.943 177.826 176.870 0.021 0.000 1.015 92 L CA -0.132 54.718 54.840 0.017 0.000 0.831 92 L CB 1.796 43.865 42.059 0.017 0.000 1.217 92 L HN 0.899 nan 8.230 nan 0.000 0.420 93 G N 0.690 109.504 108.800 0.022 0.000 4.530 93 G HA2 0.084 4.045 3.960 0.001 0.000 0.284 93 G HA3 0.084 4.045 3.960 0.001 0.000 0.284 93 G C 0.283 175.200 174.900 0.029 0.000 1.008 93 G CA 0.010 45.127 45.100 0.028 0.000 0.770 93 G HN 0.511 nan 8.290 nan 0.000 0.424 94 T N -2.637 111.932 114.554 0.026 0.000 2.882 94 T HA 0.360 4.711 4.350 0.001 0.000 0.287 94 T C 1.597 176.315 174.700 0.029 0.000 1.014 94 T CA 0.454 62.570 62.100 0.026 0.000 1.049 94 T CB 1.608 70.489 68.868 0.023 0.000 1.001 94 T HN -0.138 nan 8.240 nan 0.000 0.525 95 T N 1.645 116.217 114.554 0.031 0.000 2.699 95 T HA -0.183 4.168 4.350 0.001 0.000 0.268 95 T C 2.033 176.751 174.700 0.030 0.000 1.036 95 T CA 1.937 64.057 62.100 0.033 0.000 1.147 95 T CB -0.406 68.483 68.868 0.035 0.000 0.862 95 T HN 0.669 nan 8.240 nan 0.000 0.446 96 Q N 0.310 120.126 119.800 0.027 0.000 2.124 96 Q HA -0.001 4.340 4.340 0.001 0.000 0.202 96 Q C 2.496 178.510 176.000 0.023 0.000 0.977 96 Q CA 0.867 56.685 55.803 0.024 0.000 0.850 96 Q CB -0.640 28.111 28.738 0.021 0.000 0.901 96 Q HN 0.355 nan 8.270 nan 0.000 0.429 97 V N 0.411 120.339 119.914 0.023 0.000 2.307 97 V HA -0.214 3.907 4.120 0.001 0.000 0.245 97 V C 1.943 178.053 176.094 0.025 0.000 1.045 97 V CA 1.228 63.542 62.300 0.023 0.000 1.024 97 V CB -0.481 31.355 31.823 0.022 0.000 0.651 97 V HN 0.344 nan 8.190 nan 0.000 0.449 98 I N 0.744 121.331 120.570 0.029 0.000 2.179 98 I HA -0.253 3.917 4.170 0.001 0.000 0.242 98 I C 2.409 178.544 176.117 0.030 0.000 1.088 98 I CA 1.739 63.057 61.300 0.031 0.000 1.357 98 I CB -1.750 36.271 38.000 0.034 0.000 1.051 98 I HN 0.482 nan 8.210 nan 0.000 0.409 99 N N 1.065 119.783 118.700 0.030 0.000 2.166 99 N HA -0.187 4.554 4.740 0.001 0.000 0.186 99 N C 1.975 177.501 175.510 0.026 0.000 1.019 99 N CA 2.090 55.158 53.050 0.030 0.000 0.856 99 N CB 0.233 38.739 38.487 0.031 0.000 0.993 99 N HN 0.463 nan 8.380 nan 0.000 0.426 100 S N -0.585 115.129 115.700 0.023 0.000 2.414 100 S HA 0.098 4.569 4.470 0.001 0.000 0.227 100 S C 1.500 176.111 174.600 0.019 0.000 1.022 100 S CA 0.441 58.653 58.200 0.020 0.000 0.958 100 S CB 0.181 63.392 63.200 0.018 0.000 0.797 100 S HN 0.127 nan 8.310 nan 0.000 0.493 101 K N 1.179 121.591 120.400 0.020 0.000 2.360 101 K HA 0.288 4.608 4.320 0.001 0.000 0.196 101 K C 0.689 177.300 176.600 0.018 0.000 1.049 101 K CA 0.153 56.451 56.287 0.018 0.000 1.049 101 K CB -0.450 32.061 32.500 0.019 0.000 0.881 101 K HN 0.424 nan 8.250 nan 0.000 0.542 102 T N 3.753 118.320 114.554 0.021 0.000 2.928 102 T HA 0.072 4.422 4.350 0.001 0.000 0.305 102 T C -1.616 173.093 174.700 0.015 0.000 1.035 102 T CA -1.049 61.062 62.100 0.020 0.000 1.145 102 T CB 0.752 69.634 68.868 0.023 0.000 0.963 102 T HN 0.011 nan 8.240 nan 0.000 0.545 103 P HA 0.195 nan 4.420 nan 0.000 0.255 103 P C -0.004 177.301 177.300 0.008 0.000 1.248 103 P CA 0.141 63.244 63.100 0.006 0.000 0.807 103 P CB 0.191 31.889 31.700 -0.002 0.000 1.150 104 L N 0.786 122.017 121.223 0.013 0.000 2.305 104 L HA 0.289 4.629 4.340 0.001 0.000 0.281 104 L C 0.971 177.864 176.870 0.039 0.000 1.085 104 L CA -0.848 54.006 54.840 0.023 0.000 0.813 104 L CB 0.739 42.810 42.059 0.020 0.000 1.157 104 L HN -0.117 nan 8.230 nan 0.000 0.436 105 K N 2.313 122.738 120.400 0.042 0.000 2.489 105 K HA 0.001 4.322 4.320 0.001 0.000 0.278 105 K C 0.335 176.975 176.600 0.067 0.000 1.000 105 K CA -0.114 56.197 56.287 0.040 0.000 1.012 105 K CB 0.711 33.226 32.500 0.024 0.000 0.903 105 K HN 0.587 nan 8.250 nan 0.000 0.485 106 S N 3.523 119.258 115.700 0.058 0.000 2.563 106 S HA -0.128 4.342 4.470 0.001 0.000 0.294 106 S C -0.670 173.992 174.600 0.102 0.000 1.279 106 S CA -0.234 58.016 58.200 0.083 0.000 1.069 106 S CB -0.013 63.221 63.200 0.057 0.000 0.828 106 S HN 0.464 nan 8.310 nan 0.000 0.497 107 Y N 7.092 127.411 120.300 0.032 0.000 2.359 107 Y HA 0.370 4.921 4.550 0.001 0.000 0.330 107 Y C -1.694 174.224 175.900 0.030 0.000 1.143 107 Y CA -1.886 56.236 58.100 0.038 0.000 1.318 107 Y CB 0.597 39.093 38.460 0.059 0.000 1.234 107 Y HN 0.544 nan 8.280 nan 0.000 0.522 108 P HA 0.047 nan 4.420 nan 0.000 0.271 108 P C -0.065 177.210 177.300 -0.043 0.000 1.216 108 P CA 0.237 63.214 63.100 -0.205 0.000 0.771 108 P CB 1.120 32.625 31.700 -0.324 0.000 0.864 109 L N 1.637 122.873 121.223 0.022 0.000 2.567 109 L HA 0.053 4.393 4.340 0.001 0.000 0.225 109 L C 1.072 177.949 176.870 0.013 0.000 1.119 109 L CA 0.569 55.458 54.840 0.082 0.000 0.871 109 L CB -0.314 41.800 42.059 0.093 0.000 1.036 109 L HN 0.386 nan 8.230 nan 0.000 0.459 110 D N 0.358 120.724 120.400 -0.058 0.000 2.501 110 D HA 0.114 4.755 4.640 0.001 0.000 0.224 110 D C 0.439 176.637 176.300 -0.170 0.000 1.202 110 D CA -0.242 53.716 54.000 -0.069 0.000 0.829 110 D CB -0.179 40.614 40.800 -0.012 0.000 1.023 110 D HN 0.330 nan 8.370 nan 0.000 0.499 111 I N -2.921 117.467 120.570 -0.304 0.000 2.577 111 I HA 0.573 4.743 4.170 0.001 0.000 0.305 111 I C 0.017 175.834 176.117 -0.500 0.000 0.986 111 I CA -0.815 60.270 61.300 -0.357 0.000 1.189 111 I CB 1.634 39.366 38.000 -0.448 0.000 1.355 111 I HN -0.272 nan 8.210 nan 0.000 0.476 112 H N 0.465 119.570 119.070 0.057 0.000 2.998 112 H HA 0.256 4.812 4.556 0.001 0.000 0.223 112 H C -0.162 175.317 175.328 0.250 0.000 0.906 112 H CA -0.371 55.816 56.048 0.232 0.000 1.014 112 H CB 0.322 30.162 29.762 0.131 0.000 1.389 112 H HN 0.514 nan 8.280 nan 0.000 0.467 113 N N 1.966 120.804 118.700 0.229 0.000 2.412 113 N HA -0.070 4.671 4.740 0.001 0.000 0.258 113 N C 1.317 176.972 175.510 0.242 0.000 1.236 113 N CA 0.166 53.325 53.050 0.182 0.000 0.882 113 N CB 1.380 39.923 38.487 0.094 0.000 1.066 113 N HN 0.024 nan 8.380 nan 0.000 0.465 114 V N 2.279 122.324 119.914 0.219 0.000 2.317 114 V HA -0.282 3.838 4.120 0.001 0.000 0.251 114 V C 2.266 178.455 176.094 0.158 0.000 1.065 114 V CA 1.682 64.106 62.300 0.206 0.000 1.049 114 V CB -0.296 31.616 31.823 0.149 0.000 0.651 114 V HN 0.608 nan 8.190 nan 0.000 0.450 115 Q N -0.621 119.242 119.800 0.105 0.000 2.124 115 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 115 Q C 2.061 178.097 176.000 0.061 0.000 0.977 115 Q CA 1.566 57.410 55.803 0.069 0.000 0.850 115 Q CB -0.521 28.244 28.738 0.045 0.000 0.901 115 Q HN 0.660 nan 8.270 nan 0.000 0.429 116 D N -0.325 120.101 120.400 0.043 0.000 2.117 116 D HA -0.119 4.522 4.640 0.001 0.000 0.198 116 D C 1.863 178.143 176.300 -0.032 0.000 0.982 116 D CA 1.061 55.042 54.000 -0.032 0.000 0.828 116 D CB -0.262 40.476 40.800 -0.103 0.000 0.967 116 D HN 0.431 nan 8.370 nan 0.000 0.464 117 H N 0.138 119.253 119.070 0.075 0.000 2.353 117 H HA 0.031 4.587 4.556 0.001 0.000 0.300 117 H C 2.262 177.668 175.328 0.130 0.000 1.090 117 H CA 0.732 56.867 56.048 0.146 0.000 1.327 117 H CB -0.067 29.796 29.762 0.169 0.000 1.383 117 H HN 0.034 nan 8.280 nan 0.000 0.508 118 L N 0.379 121.718 121.223 0.194 0.000 2.042 118 L HA -0.224 4.117 4.340 0.001 0.000 0.210 118 L C 2.213 179.140 176.870 0.097 0.000 1.076 118 L CA 1.463 56.371 54.840 0.113 0.000 0.749 118 L CB -0.270 41.829 42.059 0.066 0.000 0.893 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 K N -0.504 119.941 120.400 0.075 0.000 2.057 119 K HA -0.147 4.173 4.320 0.001 0.000 0.206 119 K C 2.103 178.743 176.600 0.067 0.000 1.050 119 K CA 1.073 57.392 56.287 0.053 0.000 0.935 119 K CB -0.035 32.478 32.500 0.022 0.000 0.715 119 K HN 0.225 nan 8.250 nan 0.000 0.439 120 E N 0.961 121.200 120.200 0.065 0.000 2.106 120 E HA -0.145 4.206 4.350 0.001 0.000 0.192 120 E C 2.141 178.894 176.600 0.255 0.000 0.984 120 E CA 0.923 57.367 56.400 0.072 0.000 0.806 120 E CB -0.143 29.474 29.700 -0.138 0.000 0.750 120 E HN 0.302 nan 8.360 nan 0.000 0.458 121 L N 0.581 121.995 121.223 0.319 0.000 2.046 121 L HA -0.150 4.190 4.340 0.001 0.000 0.208 121 L C 2.581 179.602 176.870 0.251 0.000 1.077 121 L CA 1.115 56.146 54.840 0.319 0.000 0.747 121 L CB -0.524 41.644 42.059 0.183 0.000 0.896 121 L HN 0.062 nan 8.230 nan 0.000 0.432 122 A N -0.098 122.809 122.820 0.145 0.000 1.902 122 A HA -0.247 4.074 4.320 0.001 0.000 0.217 122 A C 1.917 179.587 177.584 0.143 0.000 1.181 122 A CA 2.050 54.160 52.037 0.121 0.000 0.623 122 A CB -0.559 18.490 19.000 0.082 0.000 0.818 122 A HN 0.353 nan 8.150 nan 0.000 0.443 123 D N -0.528 119.945 120.400 0.123 0.000 2.123 123 D HA -0.135 4.506 4.640 0.001 0.000 0.196 123 D C 2.220 178.585 176.300 0.108 0.000 0.992 123 D CA 1.378 55.435 54.000 0.095 0.000 0.833 123 D CB -0.276 40.565 40.800 0.068 0.000 0.954 123 D HN 0.485 nan 8.370 nan 0.000 0.455 124 R N -0.892 119.703 120.500 0.158 0.000 2.093 124 R HA -0.030 4.311 4.340 0.001 0.000 0.224 124 R C 2.324 178.664 176.300 0.066 0.000 1.101 124 R CA 0.471 56.641 56.100 0.116 0.000 0.979 124 R CB -0.304 30.087 30.300 0.152 0.000 0.877 124 R HN 0.221 nan 8.270 nan 0.000 0.441 125 Y N 0.856 121.154 120.300 -0.004 0.000 2.207 125 Y HA -0.214 4.337 4.550 0.002 0.000 0.287 125 Y C 2.469 178.334 175.900 -0.058 0.000 1.156 125 Y CA 1.404 59.474 58.100 -0.050 0.000 1.182 125 Y CB -0.442 38.003 38.460 -0.025 0.000 0.979 125 Y HN 0.127 nan 8.280 nan 0.000 0.521 126 A N -0.738 122.155 122.820 0.121 0.000 1.898 126 A HA -0.133 4.187 4.320 0.001 0.000 0.216 126 A C 2.423 180.008 177.584 0.001 0.000 1.181 126 A CA 1.774 53.843 52.037 0.053 0.000 0.620 126 A CB -1.167 17.867 19.000 0.057 0.000 0.819 126 A HN 0.236 nan 8.150 nan 0.000 0.442 127 V N -0.291 119.621 119.914 -0.005 0.000 2.287 127 V HA -0.250 3.871 4.120 0.001 0.000 0.248 127 V C 2.587 178.641 176.094 -0.066 0.000 1.053 127 V CA 2.144 64.427 62.300 -0.029 0.000 1.027 127 V CB -0.810 31.001 31.823 -0.020 0.000 0.646 127 V HN 0.384 nan 8.190 nan 0.000 0.447 128 V N 0.172 120.014 119.914 -0.120 0.000 2.307 128 V HA -0.217 3.904 4.120 0.001 0.000 0.245 128 V C 2.702 178.701 176.094 -0.157 0.000 1.045 128 V CA 1.899 64.087 62.300 -0.186 0.000 1.024 128 V CB -1.203 30.383 31.823 -0.394 0.000 0.651 128 V HN 0.548 nan 8.190 nan 0.000 0.449 129 A N 0.691 123.426 122.820 -0.143 0.000 1.883 129 A HA -0.254 4.067 4.320 0.001 0.000 0.217 129 A C 2.066 179.604 177.584 -0.076 0.000 1.186 129 A CA 2.248 54.222 52.037 -0.105 0.000 0.624 129 A CB -0.732 18.230 19.000 -0.064 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N -0.175 118.490 118.700 -0.058 0.000 2.244 130 N HA -0.128 4.613 4.740 0.001 0.000 0.183 130 N C 1.408 176.880 175.510 -0.063 0.000 1.016 130 N CA 1.634 54.654 53.050 -0.050 0.000 0.866 130 N CB -0.466 38.002 38.487 -0.033 0.000 0.980 130 N HN 0.674 nan 8.380 nan 0.000 0.430 131 D N 0.042 120.400 120.400 -0.070 0.000 2.123 131 D HA -0.050 4.591 4.640 0.001 0.000 0.200 131 D C 1.842 178.063 176.300 -0.132 0.000 0.976 131 D CA 0.333 54.282 54.000 -0.086 0.000 0.831 131 D CB 0.103 40.859 40.800 -0.072 0.000 0.974 131 D HN -0.061 nan 8.370 nan 0.000 0.469 132 V N 0.197 120.039 119.914 -0.122 0.000 2.515 132 V HA -0.108 4.013 4.120 0.001 0.000 0.250 132 V C 2.337 178.323 176.094 -0.180 0.000 1.058 132 V CA 1.542 63.723 62.300 -0.199 0.000 1.064 132 V CB -0.401 31.402 31.823 -0.033 0.000 0.675 132 V HN 0.159 nan 8.190 nan 0.000 0.461 133 R N -0.194 120.241 120.500 -0.108 0.000 2.081 133 R HA -0.176 4.165 4.340 0.001 0.000 0.235 133 R C 2.374 178.629 176.300 -0.074 0.000 1.131 133 R CA 1.936 57.990 56.100 -0.078 0.000 0.960 133 R CB -0.162 30.100 30.300 -0.064 0.000 0.856 133 R HN 0.478 nan 8.270 nan 0.000 0.436 134 K N -0.419 119.930 120.400 -0.086 0.000 2.148 134 K HA -0.034 4.287 4.320 0.001 0.000 0.204 134 K C 1.963 178.509 176.600 -0.090 0.000 1.050 134 K CA 1.070 57.314 56.287 -0.073 0.000 0.942 134 K CB -0.019 32.442 32.500 -0.065 0.000 0.724 134 K HN 0.181 nan 8.250 nan 0.000 0.446 135 A N 1.469 124.178 122.820 -0.185 0.000 1.972 135 A HA -0.155 4.166 4.320 0.001 0.000 0.219 135 A C 2.032 179.605 177.584 -0.018 0.000 1.169 135 A CA 1.185 53.063 52.037 -0.264 0.000 0.635 135 A CB -0.624 17.900 19.000 -0.793 0.000 0.810 135 A HN 0.183 nan 8.150 nan 0.000 0.446 136 I N -0.248 120.342 120.570 0.032 0.000 2.118 136 I HA -0.284 3.886 4.170 0.001 0.000 0.241 136 I C 2.648 178.831 176.117 0.110 0.000 1.070 136 I CA 1.481 62.881 61.300 0.167 0.000 1.327 136 I CB -0.635 37.414 38.000 0.081 0.000 1.034 136 I HN 0.395 nan 8.210 nan 0.000 0.405 137 G N -0.226 108.602 108.800 0.046 0.000 2.448 137 G HA2 -0.155 3.806 3.960 0.001 0.000 0.218 137 G HA3 -0.155 3.806 3.960 0.001 0.000 0.218 137 G C 1.502 176.423 174.900 0.034 0.000 1.135 137 G CA 0.287 45.405 45.100 0.029 0.000 0.784 137 G HN 0.426 nan 8.290 nan 0.000 0.543 138 E N 0.321 120.546 120.200 0.042 0.000 2.216 138 E HA 0.167 4.518 4.350 0.001 0.000 0.192 138 E C 1.425 178.068 176.600 0.072 0.000 0.988 138 E CA 0.128 56.554 56.400 0.043 0.000 0.834 138 E CB 0.093 29.809 29.700 0.027 0.000 0.772 138 E HN 0.348 nan 8.360 nan 0.000 0.479 139 A N 1.735 124.628 122.820 0.121 0.000 2.395 139 A HA 0.056 4.377 4.320 0.001 0.000 0.286 139 A C 0.910 178.518 177.584 0.040 0.000 1.193 139 A CA -0.217 51.888 52.037 0.112 0.000 0.852 139 A CB 0.344 19.438 19.000 0.157 0.000 1.118 139 A HN -0.054 nan 8.150 nan 0.000 0.524 140 K N 1.577 121.989 120.400 0.019 0.000 2.167 140 K HA -0.075 4.246 4.320 0.001 0.000 0.203 140 K C 0.073 176.662 176.600 -0.017 0.000 1.052 140 K CA 0.758 57.045 56.287 0.001 0.000 0.956 140 K CB -0.122 32.378 32.500 -0.000 0.000 0.735 140 K HN 0.863 nan 8.250 nan 0.000 0.451 141 D N 1.155 121.535 120.400 -0.033 0.000 2.325 141 D HA 0.023 4.664 4.640 0.001 0.000 0.251 141 D C 0.514 176.771 176.300 -0.072 0.000 1.196 141 D CA 0.072 54.037 54.000 -0.057 0.000 0.866 141 D CB 1.012 41.766 40.800 -0.077 0.000 1.101 141 D HN -0.052 nan 8.370 nan 0.000 0.476 142 E N 2.022 122.186 120.200 -0.059 0.000 2.085 142 E HA -0.170 4.181 4.350 0.001 0.000 0.194 142 E C 1.105 177.655 176.600 -0.083 0.000 0.994 142 E CA 1.173 57.539 56.400 -0.058 0.000 0.801 142 E CB 0.118 29.793 29.700 -0.043 0.000 0.743 142 E HN 0.542 nan 8.360 nan 0.000 0.453 143 D N -0.234 120.109 120.400 -0.095 0.000 2.123 143 D HA -0.122 4.519 4.640 0.001 0.000 0.196 143 D C 1.893 178.084 176.300 -0.182 0.000 0.992 143 D CA 1.473 55.404 54.000 -0.114 0.000 0.833 143 D CB -0.473 40.265 40.800 -0.105 0.000 0.954 143 D HN 0.149 nan 8.370 nan 0.000 0.455 144 T N 0.580 114.990 114.554 -0.239 0.000 2.777 144 T HA -0.074 4.277 4.350 0.001 0.000 0.266 144 T C 2.030 176.417 174.700 -0.522 0.000 1.040 144 T CA 1.381 63.209 62.100 -0.453 0.000 1.141 144 T CB -0.296 68.305 68.868 -0.444 0.000 0.868 144 T HN 0.190 nan 8.240 nan 0.000 0.444 145 A N 1.561 124.239 122.820 -0.237 0.000 1.940 145 A HA -0.195 4.126 4.320 0.001 0.000 0.219 145 A C 2.072 179.623 177.584 -0.055 0.000 1.176 145 A CA 2.211 54.208 52.037 -0.067 0.000 0.631 145 A CB -0.841 18.154 19.000 -0.007 0.000 0.814 145 A HN 0.543 nan 8.150 nan 0.000 0.446 146 D N -0.436 119.908 120.400 -0.093 0.000 2.117 146 D HA -0.094 4.547 4.640 0.001 0.000 0.198 146 D C 1.727 177.990 176.300 -0.062 0.000 0.982 146 D CA 1.253 55.217 54.000 -0.060 0.000 0.828 146 D CB -0.200 40.565 40.800 -0.059 0.000 0.967 146 D HN 0.480 nan 8.370 nan 0.000 0.464 147 I N -0.223 120.262 120.570 -0.142 0.000 2.163 147 I HA -0.264 3.907 4.170 0.001 0.000 0.243 147 I C 1.722 177.823 176.117 -0.026 0.000 1.085 147 I CA 0.684 61.909 61.300 -0.126 0.000 1.347 147 I CB -0.275 37.572 38.000 -0.255 0.000 1.044 147 I HN 0.060 nan 8.210 nan 0.000 0.408 148 F N 0.863 120.763 119.950 -0.083 0.000 2.234 148 F HA -0.160 4.367 4.527 0.001 0.000 0.299 148 F C 2.725 178.467 175.800 -0.097 0.000 1.087 148 F CA 1.236 59.175 58.000 -0.102 0.000 1.340 148 F CB -1.693 37.260 39.000 -0.079 0.000 1.031 148 F HN 0.042 nan 8.300 nan 0.000 0.500 149 T N -0.036 114.583 114.554 0.108 0.000 2.737 149 T HA -0.124 4.227 4.350 0.001 0.000 0.265 149 T C 2.352 177.039 174.700 -0.022 0.000 1.038 149 T CA 1.345 63.461 62.100 0.027 0.000 1.144 149 T CB -0.646 68.230 68.868 0.012 0.000 0.866 149 T HN 0.244 nan 8.240 nan 0.000 0.434 150 A N 1.550 124.364 122.820 -0.009 0.000 1.908 150 A HA 0.108 4.429 4.320 0.001 0.000 0.218 150 A C 2.642 180.118 177.584 -0.180 0.000 1.181 150 A CA 1.920 53.955 52.037 -0.003 0.000 0.627 150 A CB -1.135 17.927 19.000 0.104 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.445 151 A N -0.860 121.769 122.820 -0.318 0.000 1.902 151 A HA -0.107 4.214 4.320 0.001 0.000 0.217 151 A C 2.501 179.893 177.584 -0.319 0.000 1.181 151 A CA 2.208 53.848 52.037 -0.662 0.000 0.623 151 A CB -1.008 17.820 19.000 -0.288 0.000 0.818 151 A HN 0.598 nan 8.150 nan 0.000 0.443 152 S N -0.655 114.955 115.700 -0.150 0.000 2.368 152 S HA -0.195 4.275 4.470 0.001 0.000 0.225 152 S C 2.189 176.678 174.600 -0.185 0.000 1.030 152 S CA 1.483 59.607 58.200 -0.126 0.000 0.999 152 S CB -0.361 62.796 63.200 -0.072 0.000 0.844 152 S HN 0.602 nan 8.310 nan 0.000 0.459 153 R N 0.513 120.906 120.500 -0.178 0.000 2.091 153 R HA -0.080 4.261 4.340 0.001 0.000 0.238 153 R C 2.006 178.119 176.300 -0.311 0.000 1.136 153 R CA 1.744 57.732 56.100 -0.187 0.000 0.959 153 R CB -0.427 29.799 30.300 -0.124 0.000 0.856 153 R HN 0.428 nan 8.270 nan 0.000 0.437 154 D N 0.263 120.415 120.400 -0.414 0.000 2.117 154 D HA -0.103 4.538 4.640 0.001 0.000 0.198 154 D C 1.921 177.530 176.300 -1.151 0.000 0.982 154 D CA 0.752 54.259 54.000 -0.822 0.000 0.828 154 D CB -0.032 40.393 40.800 -0.626 0.000 0.967 154 D HN 0.033 nan 8.370 nan 0.000 0.464 155 L N 1.061 121.908 121.223 -0.627 0.000 2.046 155 L HA -0.173 4.168 4.340 0.001 0.000 0.208 155 L C 1.695 178.407 176.870 -0.263 0.000 1.077 155 L CA 1.629 56.231 54.840 -0.396 0.000 0.747 155 L CB -0.835 41.070 42.059 -0.257 0.000 0.896 155 L HN 0.007 nan 8.230 nan 0.000 0.432 156 D N -0.553 119.705 120.400 -0.238 0.000 2.144 156 D HA -0.175 4.466 4.640 0.001 0.000 0.200 156 D C 2.169 178.415 176.300 -0.090 0.000 0.978 156 D CA 0.859 54.784 54.000 -0.125 0.000 0.833 156 D CB 0.082 40.812 40.800 -0.117 0.000 0.961 156 D HN 0.240 nan 8.370 nan 0.000 0.470 157 K N -0.191 120.074 120.400 -0.226 0.000 2.025 157 K HA -0.126 4.194 4.320 0.001 0.000 0.207 157 K C 1.824 178.309 176.600 -0.191 0.000 1.049 157 K CA 0.900 57.090 56.287 -0.162 0.000 0.933 157 K CB -0.092 32.213 32.500 -0.325 0.000 0.714 157 K HN -0.028 nan 8.250 nan 0.000 0.438 158 F N 1.280 120.984 119.950 -0.409 0.000 2.146 158 F HA -0.134 4.393 4.527 0.001 0.000 0.298 158 F C 2.183 177.771 175.800 -0.354 0.000 1.096 158 F CA 0.445 58.017 58.000 -0.712 0.000 1.275 158 F CB -1.204 37.094 39.000 -1.170 0.000 1.008 158 F HN 0.074 nan 8.300 nan 0.000 0.480 159 L N -0.389 120.856 121.223 0.037 0.000 2.042 159 L HA -0.215 4.125 4.340 0.001 0.000 0.210 159 L C 2.279 179.248 176.870 0.166 0.000 1.076 159 L CA 1.764 56.657 54.840 0.088 0.000 0.749 159 L CB -1.174 40.952 42.059 0.111 0.000 0.893 159 L HN 0.320 nan 8.230 nan 0.000 0.432 160 W N -0.398 120.914 121.300 0.019 0.000 2.358 160 W HA -0.250 4.410 4.660 0.001 0.000 0.303 160 W C 2.180 178.849 176.519 0.250 0.000 1.208 160 W CA 1.494 58.892 57.345 0.088 0.000 1.274 160 W CB -0.704 28.779 29.460 0.039 0.000 1.138 160 W HN 0.162 nan 8.180 nan 0.000 0.515 161 F N 0.684 120.490 119.950 -0.240 0.000 2.126 161 F HA -0.187 4.342 4.527 0.003 0.000 0.299 161 F C 2.350 178.057 175.800 -0.154 0.000 1.096 161 F CA 1.379 59.174 58.000 -0.342 0.000 1.255 161 F CB -1.450 37.558 39.000 0.012 0.000 0.997 161 F HN -0.088 nan 8.300 nan 0.000 0.479 162 I N -0.139 120.527 120.570 0.159 0.000 2.142 162 I HA -0.276 3.894 4.170 0.001 0.000 0.240 162 I C 2.264 178.398 176.117 0.029 0.000 1.078 162 I CA 1.403 62.739 61.300 0.059 0.000 1.343 162 I CB -0.529 37.461 38.000 -0.017 0.000 1.046 162 I HN 0.100 nan 8.210 nan 0.000 0.405 163 E N 0.386 120.620 120.200 0.057 0.000 2.160 163 E HA -0.177 4.174 4.350 0.001 0.000 0.195 163 E C 2.146 178.773 176.600 0.046 0.000 0.991 163 E CA 1.433 57.875 56.400 0.070 0.000 0.810 163 E CB -0.083 29.689 29.700 0.121 0.000 0.742 163 E HN 0.372 nan 8.360 nan 0.000 0.466 164 S N 0.764 116.462 115.700 -0.004 0.000 2.561 164 S HA 0.024 4.495 4.470 0.001 0.000 0.225 164 S C 1.240 175.801 174.600 -0.066 0.000 0.977 164 S CA 0.190 58.366 58.200 -0.040 0.000 0.926 164 S CB 0.040 63.131 63.200 -0.181 0.000 0.769 164 S HN 0.255 nan 8.310 nan 0.000 0.533 165 N N 0.929 119.589 118.700 -0.067 0.000 2.336 165 N HA 0.213 4.953 4.740 0.001 0.000 0.189 165 N C 0.000 175.498 175.510 -0.020 0.000 1.113 165 N CA 0.170 53.182 53.050 -0.062 0.000 0.858 165 N CB 0.359 38.795 38.487 -0.085 0.000 0.970 165 N HN 0.396 nan 8.380 nan 0.000 0.471 166 I N 1.914 122.485 120.570 0.002 0.000 2.496 166 I HA 0.014 4.185 4.170 0.001 0.000 0.285 166 I C 0.868 176.995 176.117 0.017 0.000 1.080 166 I CA -0.073 61.237 61.300 0.017 0.000 1.404 166 I CB 0.783 38.801 38.000 0.030 0.000 1.403 166 I HN -0.085 nan 8.210 nan 0.000 0.539 167 E N 0.000 120.210 120.200 0.016 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440