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 1l8h_1_L DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR 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 0.000 176.890 176.870 0.033 0.000 1.165 14 L CA 0.000 54.853 54.840 0.021 0.000 0.813 14 L CB 0.000 42.073 42.059 0.023 0.000 0.961 15 L N 0.224 121.469 121.223 0.037 0.000 2.333 15 L HA 0.458 4.799 4.340 0.001 0.000 0.263 15 L C -0.751 176.172 176.870 0.089 0.000 1.014 15 L CA -0.385 54.489 54.840 0.057 0.000 0.820 15 L CB 1.839 43.915 42.059 0.028 0.000 1.352 15 L HN 0.530 nan 8.230 nan 0.000 0.421 16 Y N 0.881 121.179 120.300 -0.004 0.000 2.359 16 Y HA 0.360 4.910 4.550 0.001 0.000 0.330 16 Y C 0.085 175.982 175.900 -0.004 0.000 1.143 16 Y CA 0.596 58.694 58.100 -0.004 0.000 1.318 16 Y CB 1.008 39.466 38.460 -0.003 0.000 1.234 16 Y HN 0.637 nan 8.280 nan 0.000 0.522 17 T N 6.162 120.186 114.554 -0.883 0.000 3.097 17 T HA 0.264 4.615 4.350 0.001 0.000 0.332 17 T C 0.073 174.351 174.700 -0.703 0.000 1.269 17 T CA -0.831 60.825 62.100 -0.741 0.000 1.076 17 T CB 1.019 69.708 68.868 -0.299 0.000 1.209 17 T HN 0.857 nan 8.240 nan 0.000 0.474 18 R N 2.264 122.434 120.500 -0.550 0.000 2.377 18 R HA 0.047 4.387 4.340 0.001 0.000 0.207 18 R C 0.805 177.029 176.300 -0.126 0.000 1.075 18 R CA -0.023 55.936 56.100 -0.235 0.000 1.035 18 R CB -0.131 30.097 30.300 -0.120 0.000 0.857 18 R HN 0.384 nan 8.270 nan 0.000 0.475 19 N N 2.965 121.577 118.700 -0.148 0.000 2.423 19 N HA -0.092 4.648 4.740 0.001 0.000 0.275 19 N C -0.159 175.321 175.510 -0.050 0.000 1.283 19 N CA 0.311 53.310 53.050 -0.085 0.000 0.932 19 N CB 0.515 38.951 38.487 -0.086 0.000 1.185 19 N HN 0.205 nan 8.380 nan 0.000 0.483 20 D N 2.620 123.003 120.400 -0.028 0.000 2.644 20 D HA -0.047 4.594 4.640 0.001 0.000 0.252 20 D C 0.141 176.437 176.300 -0.007 0.000 1.254 20 D CA -0.257 53.738 54.000 -0.008 0.000 0.884 20 D CB -0.565 40.234 40.800 -0.001 0.000 1.034 20 D HN 0.123 nan 8.370 nan 0.000 0.473 21 V N -1.641 118.266 119.914 -0.012 0.000 2.472 21 V HA 0.446 4.567 4.120 0.001 0.000 0.290 21 V C 0.600 176.692 176.094 -0.003 0.000 1.037 21 V CA -1.202 61.092 62.300 -0.010 0.000 0.908 21 V CB 1.020 32.834 31.823 -0.016 0.000 0.985 21 V HN 0.255 nan 8.190 nan 0.000 0.454 22 S N 1.480 117.180 115.700 -0.001 0.000 2.642 22 S HA -0.071 4.400 4.470 0.001 0.000 0.308 22 S C 0.541 175.143 174.600 0.004 0.000 1.255 22 S CA 0.477 58.679 58.200 0.003 0.000 1.057 22 S CB -0.052 63.148 63.200 0.001 0.000 0.785 22 S HN 0.863 nan 8.310 nan 0.000 0.500 23 D N 2.406 122.812 120.400 0.010 0.000 2.265 23 D HA -0.088 4.553 4.640 0.001 0.000 0.208 23 D C 1.936 178.239 176.300 0.005 0.000 0.977 23 D CA 1.447 55.454 54.000 0.011 0.000 0.871 23 D CB -0.267 40.543 40.800 0.017 0.000 0.925 23 D HN 0.618 nan 8.370 nan 0.000 0.485 24 S N 0.203 115.905 115.700 0.004 0.000 2.344 24 S HA -0.203 4.267 4.470 0.001 0.000 0.217 24 S C 1.826 176.425 174.600 -0.002 0.000 1.033 24 S CA 1.221 59.421 58.200 0.001 0.000 1.017 24 S CB -0.140 63.060 63.200 0.000 0.000 0.941 24 S HN 0.209 nan 8.310 nan 0.000 0.430 25 E N 0.645 120.843 120.200 -0.004 0.000 2.106 25 E HA -0.104 4.246 4.350 0.001 0.000 0.192 25 E C 2.329 178.924 176.600 -0.009 0.000 0.984 25 E CA 0.897 57.293 56.400 -0.007 0.000 0.806 25 E CB -0.066 29.628 29.700 -0.009 0.000 0.750 25 E HN 0.480 nan 8.360 nan 0.000 0.458 26 K N 0.958 121.353 120.400 -0.008 0.000 1.988 26 K HA -0.254 4.066 4.320 0.001 0.000 0.221 26 K C 2.237 178.832 176.600 -0.009 0.000 1.053 26 K CA 1.734 58.015 56.287 -0.010 0.000 0.959 26 K CB -0.214 32.282 32.500 -0.007 0.000 0.728 26 K HN -0.082 nan 8.250 nan 0.000 0.447 27 K N 0.527 120.924 120.400 -0.004 0.000 2.147 27 K HA -0.142 4.179 4.320 0.001 0.000 0.205 27 K C 2.028 178.625 176.600 -0.006 0.000 1.049 27 K CA 1.218 57.503 56.287 -0.003 0.000 0.936 27 K CB -0.105 32.395 32.500 0.001 0.000 0.722 27 K HN 0.224 nan 8.250 nan 0.000 0.446 28 A N 0.417 123.233 122.820 -0.006 0.000 1.865 28 A HA -0.175 4.146 4.320 0.001 0.000 0.217 28 A C 2.223 179.801 177.584 -0.010 0.000 1.191 28 A CA 2.304 54.337 52.037 -0.007 0.000 0.623 28 A CB -1.196 17.799 19.000 -0.007 0.000 0.826 28 A HN 0.440 nan 8.150 nan 0.000 0.444 29 T N -0.143 114.403 114.554 -0.013 0.000 2.674 29 T HA -0.129 4.222 4.350 0.001 0.000 0.265 29 T C 1.871 176.559 174.700 -0.020 0.000 1.039 29 T CA 1.653 63.741 62.100 -0.019 0.000 1.150 29 T CB -0.619 68.236 68.868 -0.022 0.000 0.864 29 T HN 0.153 nan 8.240 nan 0.000 0.427 30 V N 2.113 122.016 119.914 -0.018 0.000 2.527 30 V HA -0.214 3.906 4.120 0.001 0.000 0.255 30 V C 2.598 178.682 176.094 -0.015 0.000 1.081 30 V CA 1.649 63.938 62.300 -0.018 0.000 1.092 30 V CB -0.650 31.164 31.823 -0.014 0.000 0.673 30 V HN 0.488 nan 8.190 nan 0.000 0.470 31 E N -0.268 119.925 120.200 -0.012 0.000 2.028 31 E HA -0.159 4.191 4.350 0.001 0.000 0.190 31 E C 2.170 178.764 176.600 -0.010 0.000 0.984 31 E CA 1.005 57.400 56.400 -0.008 0.000 0.800 31 E CB -0.577 29.120 29.700 -0.005 0.000 0.758 31 E HN 0.485 nan 8.360 nan 0.000 0.448 32 L N 1.129 122.344 121.223 -0.013 0.000 2.012 32 L HA -0.176 4.164 4.340 0.001 0.000 0.210 32 L C 2.210 179.066 176.870 -0.023 0.000 1.073 32 L CA 1.447 56.278 54.840 -0.015 0.000 0.748 32 L CB -0.798 41.250 42.059 -0.018 0.000 0.891 32 L HN 0.042 nan 8.230 nan 0.000 0.431 33 L N 0.100 121.303 121.223 -0.034 0.000 1.961 33 L HA -0.212 4.129 4.340 0.001 0.000 0.210 33 L C 2.463 179.306 176.870 -0.046 0.000 1.072 33 L CA 1.735 56.543 54.840 -0.053 0.000 0.749 33 L CB -1.530 40.497 42.059 -0.054 0.000 0.889 33 L HN 0.409 nan 8.230 nan 0.000 0.432 34 N N -0.496 118.187 118.700 -0.028 0.000 2.334 34 N HA -0.230 4.510 4.740 0.001 0.000 0.187 34 N C 2.031 177.540 175.510 -0.002 0.000 1.016 34 N CA 0.892 53.932 53.050 -0.016 0.000 0.879 34 N CB -0.055 38.427 38.487 -0.009 0.000 0.965 34 N HN 0.310 nan 8.380 nan 0.000 0.438 35 R N 0.610 121.110 120.500 -0.000 0.000 2.066 35 R HA -0.067 4.273 4.340 0.001 0.000 0.232 35 R C 1.892 178.215 176.300 0.039 0.000 1.131 35 R CA 1.089 57.199 56.100 0.017 0.000 0.955 35 R CB 0.107 30.415 30.300 0.013 0.000 0.851 35 R HN 0.191 nan 8.270 nan 0.000 0.432 36 Q N 0.112 119.928 119.800 0.026 0.000 2.050 36 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 36 Q C 2.293 178.349 176.000 0.094 0.000 0.980 36 Q CA 1.424 57.270 55.803 0.072 0.000 0.840 36 Q CB -0.452 28.244 28.738 -0.069 0.000 0.898 36 Q HN 0.232 nan 8.270 nan 0.000 0.424 37 V N 1.996 121.897 119.914 -0.021 0.000 2.250 37 V HA -0.299 3.822 4.120 0.001 0.000 0.250 37 V C 2.427 178.575 176.094 0.089 0.000 1.060 37 V CA 1.706 64.005 62.300 -0.001 0.000 1.030 37 V CB -0.750 31.060 31.823 -0.021 0.000 0.643 37 V HN 0.263 nan 8.190 nan 0.000 0.445 38 I N -0.144 120.467 120.570 0.068 0.000 2.091 38 I HA -0.351 3.819 4.170 0.001 0.000 0.239 38 I C 2.572 178.741 176.117 0.088 0.000 1.061 38 I CA 2.309 63.648 61.300 0.065 0.000 1.317 38 I CB -1.491 36.536 38.000 0.045 0.000 1.031 38 I HN 0.488 nan 8.210 nan 0.000 0.401 39 Q N 0.364 120.232 119.800 0.112 0.000 2.077 39 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 39 Q C 2.402 178.446 176.000 0.073 0.000 0.989 39 Q CA 2.003 57.858 55.803 0.087 0.000 0.853 39 Q CB -0.166 28.638 28.738 0.109 0.000 0.907 39 Q HN 0.331 nan 8.270 nan 0.000 0.418 40 F N 0.550 120.470 119.950 -0.049 0.000 2.075 40 F HA -0.180 4.347 4.527 0.001 0.000 0.297 40 F C 2.177 177.953 175.800 -0.040 0.000 1.113 40 F CA 1.176 59.145 58.000 -0.053 0.000 1.218 40 F CB -0.444 38.542 39.000 -0.023 0.000 0.984 40 F HN 0.099 nan 8.300 nan 0.000 0.472 41 I N -0.092 120.587 120.570 0.182 0.000 2.113 41 I HA -0.376 3.795 4.170 0.001 0.000 0.242 41 I C 2.277 178.418 176.117 0.041 0.000 1.064 41 I CA 1.977 63.334 61.300 0.094 0.000 1.320 41 I CB -0.551 37.493 38.000 0.073 0.000 1.028 41 I HN 0.133 nan 8.210 nan 0.000 0.406 42 D N 0.955 121.371 120.400 0.026 0.000 2.078 42 D HA -0.213 4.427 4.640 0.001 0.000 0.193 42 D C 2.041 178.311 176.300 -0.049 0.000 0.990 42 D CA 1.202 55.202 54.000 -0.000 0.000 0.827 42 D CB -0.197 40.607 40.800 0.006 0.000 0.975 42 D HN 0.140 nan 8.370 nan 0.000 0.451 43 L N 0.565 121.718 121.223 -0.117 0.000 2.137 43 L HA -0.223 4.118 4.340 0.001 0.000 0.213 43 L C 2.296 179.062 176.870 -0.173 0.000 1.085 43 L CA 2.502 57.205 54.840 -0.228 0.000 0.760 43 L CB -0.988 40.787 42.059 -0.473 0.000 0.893 43 L HN 0.234 nan 8.230 nan 0.000 0.434 44 S N -1.334 114.306 115.700 -0.100 0.000 2.371 44 S HA -0.150 4.320 4.470 0.001 0.000 0.224 44 S C 1.947 176.493 174.600 -0.090 0.000 1.029 44 S CA 1.273 59.437 58.200 -0.059 0.000 0.978 44 S CB -0.904 62.295 63.200 -0.000 0.000 0.833 44 S HN 0.404 nan 8.310 nan 0.000 0.466 45 L N 1.380 122.566 121.223 -0.062 0.000 2.131 45 L HA 0.005 4.345 4.340 0.001 0.000 0.210 45 L C 2.489 179.287 176.870 -0.119 0.000 1.092 45 L CA 0.890 55.693 54.840 -0.061 0.000 0.759 45 L CB -0.722 41.344 42.059 0.012 0.000 0.903 45 L HN 0.280 nan 8.230 nan 0.000 0.435 46 I N -0.430 120.066 120.570 -0.123 0.000 2.226 46 I HA -0.249 3.922 4.170 0.001 0.000 0.245 46 I C 2.427 178.343 176.117 -0.335 0.000 1.100 46 I CA 1.662 62.827 61.300 -0.225 0.000 1.374 46 I CB -1.808 36.103 38.000 -0.147 0.000 1.057 46 I HN 0.303 nan 8.210 nan 0.000 0.413 47 T N 0.915 115.352 114.554 -0.195 0.000 2.708 47 T HA -0.141 4.209 4.350 0.001 0.000 0.266 47 T C 1.994 176.495 174.700 -0.331 0.000 1.037 47 T CA 1.005 63.008 62.100 -0.162 0.000 1.146 47 T CB -0.081 68.774 68.868 -0.022 0.000 0.865 47 T HN 0.143 nan 8.240 nan 0.000 0.435 48 K N 0.898 121.020 120.400 -0.463 0.000 2.097 48 K HA -0.071 4.249 4.320 0.001 0.000 0.206 48 K C 2.487 178.535 176.600 -0.921 0.000 1.049 48 K CA 1.219 56.957 56.287 -0.915 0.000 0.933 48 K CB -0.434 31.415 32.500 -1.085 0.000 0.717 48 K HN 0.294 nan 8.250 nan 0.000 0.442 49 Q N 0.770 120.317 119.800 -0.423 0.000 2.002 49 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 49 Q C 1.886 177.838 176.000 -0.080 0.000 0.988 49 Q CA 2.386 58.159 55.803 -0.051 0.000 0.843 49 Q CB -0.565 28.134 28.738 -0.066 0.000 0.908 49 Q HN 0.238 nan 8.270 nan 0.000 0.420 50 A N -0.322 122.317 122.820 -0.302 0.000 1.851 50 A HA -0.284 4.036 4.320 0.001 0.000 0.216 50 A C 2.061 179.485 177.584 -0.267 0.000 1.195 50 A CA 2.154 54.003 52.037 -0.313 0.000 0.622 50 A CB -1.452 17.405 19.000 -0.237 0.000 0.831 50 A HN 0.759 nan 8.150 nan 0.000 0.444 51 H N -1.413 117.464 119.070 -0.321 0.000 2.272 51 H HA -0.265 4.291 4.556 0.001 0.000 0.289 51 H C 1.908 177.281 175.328 0.075 0.000 1.100 51 H CA 2.852 58.743 56.048 -0.262 0.000 1.209 51 H CB -0.373 29.051 29.762 -0.562 0.000 1.348 51 H HN 0.633 nan 8.280 nan 0.000 0.481 52 W N 0.737 122.038 121.300 0.002 0.000 2.354 52 W HA -0.053 4.607 4.660 0.000 0.000 0.315 52 W C 0.933 177.463 176.519 0.019 0.000 1.206 52 W CA 0.956 58.307 57.345 0.010 0.000 1.290 52 W CB -0.879 28.628 29.460 0.078 0.000 1.152 52 W HN 0.321 nan 8.180 nan 0.000 0.489 53 N N 0.763 119.623 118.700 0.266 0.000 2.994 53 N HA 0.116 4.856 4.740 0.001 0.000 0.306 53 N C -0.255 175.340 175.510 0.141 0.000 1.348 53 N CA 0.224 53.406 53.050 0.220 0.000 1.109 53 N CB -0.324 38.321 38.487 0.262 0.000 1.415 53 N HN 0.203 nan 8.380 nan 0.000 0.529 54 M N -1.346 118.313 119.600 0.098 0.000 2.327 54 M HA 0.557 5.037 4.480 0.001 0.000 0.298 54 M C -0.853 175.534 176.300 0.145 0.000 1.065 54 M CA -0.734 54.645 55.300 0.132 0.000 0.916 54 M CB 2.549 35.157 32.600 0.013 0.000 1.630 54 M HN -0.202 nan 8.290 nan 0.000 0.442 55 R N 1.435 122.005 120.500 0.117 0.000 2.912 55 R HA 1.014 5.354 4.340 0.001 0.000 0.262 55 R C -0.149 176.182 176.300 0.052 0.000 1.057 55 R CA -0.406 55.650 56.100 -0.072 0.000 0.981 55 R CB 2.254 32.485 30.300 -0.115 0.000 1.201 55 R HN 1.125 nan 8.270 nan 0.000 0.484 56 G N -0.128 108.674 108.800 0.003 0.000 2.352 56 G HA2 0.189 4.149 3.960 0.001 0.000 0.324 56 G HA3 0.189 4.149 3.960 0.001 0.000 0.324 56 G C -1.446 173.507 174.900 0.089 0.000 1.249 56 G CA -0.519 44.614 45.100 0.055 0.000 1.053 56 G HN 0.725 nan 8.290 nan 0.000 0.492 57 A N -0.496 122.371 122.820 0.078 0.000 2.354 57 A HA 0.654 4.974 4.320 0.001 0.000 0.269 57 A C 1.113 178.747 177.584 0.083 0.000 1.109 57 A CA 1.338 53.417 52.037 0.069 0.000 0.800 57 A CB 0.265 19.289 19.000 0.040 0.000 1.045 57 A HN 2.522 nan 8.150 nan 0.000 0.489 58 N N -0.415 118.325 118.700 0.066 0.000 2.741 58 N HA -0.261 4.480 4.740 0.001 0.000 0.251 58 N C 0.126 175.656 175.510 0.033 0.000 1.112 58 N CA 1.513 54.577 53.050 0.024 0.000 0.750 58 N CB -1.929 36.553 38.487 -0.009 0.000 1.119 58 N HN 0.821 nan 8.380 nan 0.000 0.561 59 F N 0.457 120.393 119.950 -0.022 0.000 2.026 59 F HA -0.160 4.367 4.527 0.001 0.000 0.296 59 F C 2.090 177.886 175.800 -0.006 0.000 1.133 59 F CA 1.917 59.905 58.000 -0.020 0.000 1.188 59 F CB -0.669 38.304 39.000 -0.045 0.000 0.968 59 F HN 0.181 nan 8.300 nan 0.000 0.476 60 I N 1.423 121.625 120.570 -0.614 0.000 2.113 60 I HA -0.303 3.867 4.170 0.001 0.000 0.242 60 I C 2.523 178.398 176.117 -0.404 0.000 1.064 60 I CA 1.784 62.674 61.300 -0.684 0.000 1.320 60 I CB -1.331 36.561 38.000 -0.181 0.000 1.028 60 I HN 0.352 nan 8.210 nan 0.000 0.406 61 A N -0.585 122.086 122.820 -0.249 0.000 1.873 61 A HA -0.207 4.114 4.320 0.001 0.000 0.218 61 A C 2.409 179.841 177.584 -0.254 0.000 1.193 61 A CA 2.564 54.474 52.037 -0.213 0.000 0.629 61 A CB -1.356 17.544 19.000 -0.167 0.000 0.826 61 A HN 0.345 nan 8.150 nan 0.000 0.447 62 V N -0.334 119.437 119.914 -0.239 0.000 2.379 62 V HA -0.239 3.882 4.120 0.001 0.000 0.245 62 V C 2.449 178.393 176.094 -0.250 0.000 1.044 62 V CA 1.976 64.140 62.300 -0.227 0.000 1.036 62 V CB -0.999 30.748 31.823 -0.127 0.000 0.664 62 V HN 0.805 nan 8.190 nan 0.000 0.453 63 H N 0.783 119.594 119.070 -0.432 0.000 2.289 63 H HA -0.220 4.337 4.556 0.001 0.000 0.296 63 H C 2.310 177.539 175.328 -0.165 0.000 1.091 63 H CA 2.454 58.253 56.048 -0.416 0.000 1.274 63 H CB 0.204 29.370 29.762 -0.994 0.000 1.364 63 H HN 0.569 nan 8.280 nan 0.000 0.490 64 E N 0.337 120.358 120.200 -0.298 0.000 2.046 64 E HA -0.173 4.177 4.350 0.001 0.000 0.190 64 E C 2.560 178.918 176.600 -0.404 0.000 0.982 64 E CA 0.820 57.039 56.400 -0.302 0.000 0.800 64 E CB -0.190 29.387 29.700 -0.204 0.000 0.756 64 E HN 0.473 nan 8.360 nan 0.000 0.449 65 M N 0.944 120.283 119.600 -0.435 0.000 2.108 65 M HA -0.250 4.231 4.480 0.001 0.000 0.257 65 M C 1.936 177.607 176.300 -1.048 0.000 1.071 65 M CA 1.478 56.391 55.300 -0.645 0.000 1.093 65 M CB -0.028 32.228 32.600 -0.572 0.000 1.345 65 M HN 0.089 nan 8.290 nan 0.000 0.403 66 L N 0.905 121.660 121.223 -0.779 0.000 2.012 66 L HA -0.253 4.087 4.340 0.001 0.000 0.210 66 L C 2.305 178.795 176.870 -0.633 0.000 1.073 66 L CA 2.021 56.442 54.840 -0.698 0.000 0.748 66 L CB -1.538 40.312 42.059 -0.348 0.000 0.891 66 L HN 0.411 nan 8.230 nan 0.000 0.431 67 D N -0.607 119.403 120.400 -0.651 0.000 2.158 67 D HA -0.181 4.459 4.640 0.001 0.000 0.197 67 D C 2.082 178.138 176.300 -0.407 0.000 0.995 67 D CA 1.419 55.049 54.000 -0.618 0.000 0.846 67 D CB -0.032 40.391 40.800 -0.628 0.000 0.941 67 D HN 0.389 nan 8.370 nan 0.000 0.456 68 G N -0.203 108.331 108.800 -0.443 0.000 2.440 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 68 G C 1.488 176.285 174.900 -0.171 0.000 1.154 68 G CA 0.509 45.431 45.100 -0.298 0.000 0.767 68 G HN 0.192 nan 8.290 nan 0.000 0.552 69 F N 0.912 120.617 119.950 -0.408 0.000 2.069 69 F HA 0.014 4.541 4.527 0.000 0.000 0.298 69 F C 2.639 178.365 175.800 -0.124 0.000 1.113 69 F CA 0.966 58.657 58.000 -0.516 0.000 1.214 69 F CB -1.164 37.484 39.000 -0.587 0.000 0.978 69 F HN 0.066 nan 8.300 nan 0.000 0.474 70 R N 0.230 120.755 120.500 0.041 0.000 2.140 70 R HA -0.220 4.121 4.340 0.001 0.000 0.250 70 R C 1.998 178.323 176.300 0.042 0.000 1.150 70 R CA 2.434 58.536 56.100 0.002 0.000 0.966 70 R CB -0.707 29.501 30.300 -0.153 0.000 0.869 70 R HN 0.298 nan 8.270 nan 0.000 0.445 71 T N 0.438 115.000 114.554 0.013 0.000 2.708 71 T HA -0.106 4.244 4.350 0.001 0.000 0.266 71 T C 1.859 176.620 174.700 0.101 0.000 1.037 71 T CA 1.433 63.552 62.100 0.032 0.000 1.146 71 T CB -0.337 68.530 68.868 -0.001 0.000 0.865 71 T HN 0.476 nan 8.240 nan 0.000 0.435 72 A N 1.295 124.235 122.820 0.201 0.000 1.902 72 A HA -0.022 4.299 4.320 0.001 0.000 0.217 72 A C 2.211 180.017 177.584 0.368 0.000 1.181 72 A CA 1.166 53.387 52.037 0.308 0.000 0.623 72 A CB -0.850 18.537 19.000 0.644 0.000 0.818 72 A HN 0.313 nan 8.150 nan 0.000 0.443 73 L N 0.237 121.710 121.223 0.416 0.000 1.971 73 L HA -0.213 4.127 4.340 0.001 0.000 0.215 73 L C 2.458 179.526 176.870 0.329 0.000 1.072 73 L CA 1.635 56.732 54.840 0.427 0.000 0.758 73 L CB -0.807 41.410 42.059 0.264 0.000 0.889 73 L HN 0.364 nan 8.230 nan 0.000 0.433 74 I N -1.227 119.452 120.570 0.181 0.000 2.145 74 I HA -0.429 3.742 4.170 0.001 0.000 0.244 74 I C 2.853 179.005 176.117 0.058 0.000 1.075 74 I CA 1.540 62.903 61.300 0.105 0.000 1.332 74 I CB -1.704 36.328 38.000 0.055 0.000 1.033 74 I HN 0.467 nan 8.210 nan 0.000 0.410 75 C N 1.194 120.503 119.300 0.014 0.000 2.418 75 C HA -0.235 4.225 4.460 0.001 0.000 0.280 75 C C 2.944 177.861 174.990 -0.122 0.000 1.223 75 C CA 1.176 60.138 59.018 -0.093 0.000 1.736 75 C CB -1.193 26.430 27.740 -0.195 0.000 2.056 75 C HN 0.478 nan 8.230 nan 0.000 0.459 76 H N 0.293 119.374 119.070 0.017 0.000 2.265 76 H HA -0.170 4.387 4.556 0.001 0.000 0.295 76 H C 2.320 177.524 175.328 -0.207 0.000 1.084 76 H CA 2.053 58.046 56.048 -0.091 0.000 1.261 76 H CB -1.285 28.438 29.762 -0.066 0.000 1.360 76 H HN 0.594 nan 8.280 nan 0.000 0.487 77 L N 0.560 121.753 121.223 -0.050 0.000 2.040 77 L HA -0.329 4.011 4.340 0.001 0.000 0.228 77 L C 2.620 179.435 176.870 -0.092 0.000 1.092 77 L CA 2.204 56.968 54.840 -0.125 0.000 0.805 77 L CB -0.552 41.558 42.059 0.085 0.000 0.905 77 L HN 0.286 nan 8.230 nan 0.000 0.443 78 A N -1.310 121.485 122.820 -0.042 0.000 1.933 78 A HA -0.189 4.131 4.320 0.001 0.000 0.218 78 A C 2.176 179.727 177.584 -0.056 0.000 1.175 78 A CA 2.169 54.182 52.037 -0.040 0.000 0.628 78 A CB -1.043 17.941 19.000 -0.026 0.000 0.814 78 A HN 0.600 nan 8.150 nan 0.000 0.444 79 T N 0.199 114.713 114.554 -0.066 0.000 2.746 79 T HA -0.160 4.191 4.350 0.001 0.000 0.267 79 T C 1.937 176.593 174.700 -0.074 0.000 1.039 79 T CA 1.837 63.899 62.100 -0.063 0.000 1.142 79 T CB -0.320 68.515 68.868 -0.054 0.000 0.866 79 T HN 0.476 nan 8.240 nan 0.000 0.444 80 M N 0.874 120.408 119.600 -0.111 0.000 2.077 80 M HA -0.002 4.478 4.480 0.001 0.000 0.261 80 M C 2.923 179.170 176.300 -0.088 0.000 1.070 80 M CA 1.528 56.753 55.300 -0.124 0.000 1.125 80 M CB -0.597 31.877 32.600 -0.211 0.000 1.339 80 M HN 0.293 nan 8.290 nan 0.000 0.409 81 A N 0.889 123.661 122.820 -0.081 0.000 1.884 81 A HA -0.254 4.066 4.320 0.001 0.000 0.219 81 A C 1.951 179.510 177.584 -0.043 0.000 1.197 81 A CA 2.286 54.292 52.037 -0.052 0.000 0.637 81 A CB -1.008 17.969 19.000 -0.039 0.000 0.827 81 A HN 0.596 nan 8.150 nan 0.000 0.450 82 E N -1.248 118.926 120.200 -0.043 0.000 2.085 82 E HA -0.258 4.092 4.350 0.001 0.000 0.194 82 E C 2.288 178.865 176.600 -0.039 0.000 0.994 82 E CA 1.279 57.657 56.400 -0.037 0.000 0.801 82 E CB -0.229 29.450 29.700 -0.036 0.000 0.743 82 E HN 0.469 nan 8.360 nan 0.000 0.453 83 R N 1.522 121.995 120.500 -0.045 0.000 2.094 83 R HA -0.186 4.154 4.340 0.001 0.000 0.239 83 R C 2.077 178.353 176.300 -0.040 0.000 1.137 83 R CA 1.979 58.053 56.100 -0.044 0.000 0.943 83 R CB -1.022 29.248 30.300 -0.050 0.000 0.850 83 R HN 0.174 nan 8.270 nan 0.000 0.433 84 A N -0.202 122.594 122.820 -0.041 0.000 1.849 84 A HA -0.187 4.134 4.320 0.001 0.000 0.217 84 A C 2.411 179.977 177.584 -0.030 0.000 1.202 84 A CA 2.387 54.404 52.037 -0.034 0.000 0.629 84 A CB -1.180 17.800 19.000 -0.032 0.000 0.834 84 A HN 0.198 nan 8.150 nan 0.000 0.447 85 V N 0.172 120.069 119.914 -0.029 0.000 2.370 85 V HA -0.396 3.725 4.120 0.001 0.000 0.252 85 V C 2.627 178.701 176.094 -0.033 0.000 1.068 85 V CA 2.489 64.773 62.300 -0.026 0.000 1.061 85 V CB -1.177 30.631 31.823 -0.024 0.000 0.656 85 V HN 0.680 nan 8.190 nan 0.000 0.455 86 Q N -0.494 119.283 119.800 -0.038 0.000 2.170 86 Q HA -0.063 4.277 4.340 0.001 0.000 0.203 86 Q C 1.908 177.878 176.000 -0.051 0.000 0.976 86 Q CA 1.138 56.913 55.803 -0.046 0.000 0.858 86 Q CB -0.168 28.544 28.738 -0.043 0.000 0.907 86 Q HN 0.549 nan 8.270 nan 0.000 0.433 87 L N -0.406 120.792 121.223 -0.042 0.000 2.645 87 L HA 0.140 4.481 4.340 0.001 0.000 0.235 87 L C 0.997 177.847 176.870 -0.033 0.000 1.150 87 L CA 0.374 55.191 54.840 -0.039 0.000 0.911 87 L CB -0.211 41.829 42.059 -0.031 0.000 1.077 87 L HN 0.464 nan 8.230 nan 0.000 0.438 88 G N -0.560 108.219 108.800 -0.035 0.000 2.195 88 G HA2 -0.243 3.717 3.960 0.001 0.000 0.246 88 G HA3 -0.243 3.717 3.960 0.001 0.000 0.246 88 G C 0.662 175.556 174.900 -0.010 0.000 0.984 88 G CA -0.103 44.984 45.100 -0.022 0.000 0.633 88 G HN 0.517 nan 8.290 nan 0.000 0.525 89 G N -1.125 107.667 108.800 -0.014 0.000 2.570 89 G HA2 0.559 4.519 3.960 0.001 0.000 0.276 89 G HA3 0.559 4.519 3.960 0.001 0.000 0.276 89 G C -0.386 174.509 174.900 -0.008 0.000 1.346 89 G CA 0.311 45.405 45.100 -0.010 0.000 1.034 89 G HN 1.070 nan 8.290 nan 0.000 0.512 90 V N 0.407 120.317 119.914 -0.006 0.000 2.447 90 V HA 0.557 4.678 4.120 0.001 0.000 0.292 90 V C 0.488 176.578 176.094 -0.006 0.000 1.021 90 V CA -0.735 61.563 62.300 -0.004 0.000 0.850 90 V CB 1.045 32.869 31.823 0.001 0.000 1.005 90 V HN 1.092 nan 8.190 nan 0.000 0.426 91 A N 6.737 129.552 122.820 -0.008 0.000 2.488 91 A HA 0.616 4.936 4.320 0.001 0.000 0.249 91 A C -0.358 177.225 177.584 -0.002 0.000 1.083 91 A CA 0.187 52.218 52.037 -0.009 0.000 0.768 91 A CB -0.040 18.953 19.000 -0.013 0.000 1.017 91 A HN 0.803 nan 8.150 nan 0.000 0.496 92 L N 2.833 124.056 121.223 0.001 0.000 2.305 92 L HA 0.639 4.979 4.340 0.001 0.000 0.284 92 L C 0.878 177.755 176.870 0.011 0.000 1.013 92 L CA -0.132 54.712 54.840 0.007 0.000 0.819 92 L CB 1.926 43.990 42.059 0.008 0.000 1.227 92 L HN 0.850 nan 8.230 nan 0.000 0.417 93 G N 0.731 109.540 108.800 0.015 0.000 5.302 93 G HA2 0.153 4.114 3.960 0.001 0.000 0.223 93 G HA3 0.153 4.114 3.960 0.001 0.000 0.223 93 G C 0.072 174.987 174.900 0.024 0.000 0.832 93 G CA -0.094 45.019 45.100 0.021 0.000 0.714 93 G HN 0.519 nan 8.290 nan 0.000 0.444 94 T N -2.772 111.795 114.554 0.023 0.000 2.918 94 T HA 0.424 4.774 4.350 0.001 0.000 0.283 94 T C 1.648 176.365 174.700 0.028 0.000 1.001 94 T CA 0.397 62.512 62.100 0.024 0.000 1.041 94 T CB 1.708 70.588 68.868 0.021 0.000 1.028 94 T HN -0.104 nan 8.240 nan 0.000 0.511 95 T N 1.961 116.533 114.554 0.031 0.000 2.624 95 T HA -0.227 4.123 4.350 0.001 0.000 0.268 95 T C 2.287 177.006 174.700 0.031 0.000 1.041 95 T CA 1.948 64.069 62.100 0.034 0.000 1.159 95 T CB -0.444 68.446 68.868 0.036 0.000 0.863 95 T HN 0.793 nan 8.240 nan 0.000 0.434 96 Q N 1.175 120.991 119.800 0.027 0.000 2.029 96 Q HA -0.119 4.221 4.340 0.001 0.000 0.209 96 Q C 2.536 178.550 176.000 0.024 0.000 0.999 96 Q CA 1.485 57.303 55.803 0.024 0.000 0.857 96 Q CB -1.579 27.172 28.738 0.021 0.000 0.926 96 Q HN 0.471 nan 8.270 nan 0.000 0.415 97 V N 1.717 121.644 119.914 0.022 0.000 2.332 97 V HA -0.241 3.879 4.120 0.001 0.000 0.248 97 V C 2.562 178.671 176.094 0.025 0.000 1.055 97 V CA 1.469 63.782 62.300 0.021 0.000 1.038 97 V CB -0.592 31.243 31.823 0.020 0.000 0.651 97 V HN 0.234 nan 8.190 nan 0.000 0.450 98 I N 0.839 121.426 120.570 0.028 0.000 2.090 98 I HA -0.231 3.939 4.170 0.001 0.000 0.236 98 I C 2.504 178.639 176.117 0.031 0.000 1.064 98 I CA 1.885 63.204 61.300 0.032 0.000 1.324 98 I CB -1.794 36.227 38.000 0.036 0.000 1.044 98 I HN 0.451 nan 8.210 nan 0.000 0.399 99 N N 0.882 119.602 118.700 0.033 0.000 2.247 99 N HA -0.219 4.522 4.740 0.001 0.000 0.189 99 N C 1.912 177.440 175.510 0.028 0.000 1.009 99 N CA 1.933 55.003 53.050 0.033 0.000 0.872 99 N CB 0.119 38.627 38.487 0.034 0.000 0.980 99 N HN 0.380 nan 8.380 nan 0.000 0.436 100 S N 0.539 116.254 115.700 0.025 0.000 2.326 100 S HA 0.007 4.478 4.470 0.001 0.000 0.211 100 S C 1.499 176.111 174.600 0.021 0.000 1.031 100 S CA 0.903 59.116 58.200 0.022 0.000 0.985 100 S CB -0.101 63.111 63.200 0.019 0.000 0.961 100 S HN 0.389 nan 8.310 nan 0.000 0.436 101 K N 1.269 121.682 120.400 0.021 0.000 2.487 101 K HA 0.093 4.413 4.320 0.001 0.000 0.192 101 K C 0.446 177.059 176.600 0.022 0.000 1.027 101 K CA 0.065 56.364 56.287 0.020 0.000 1.054 101 K CB -0.199 32.312 32.500 0.019 0.000 0.824 101 K HN 0.354 nan 8.250 nan 0.000 0.510 102 T N 3.393 117.961 114.554 0.024 0.000 2.793 102 T HA 0.047 4.398 4.350 0.001 0.000 0.289 102 T C -1.519 173.193 174.700 0.020 0.000 0.956 102 T CA -1.397 60.718 62.100 0.024 0.000 1.177 102 T CB 0.616 69.501 68.868 0.028 0.000 0.897 102 T HN 0.090 nan 8.240 nan 0.000 0.533 103 P HA 0.194 nan 4.420 nan 0.000 0.255 103 P C -0.351 176.955 177.300 0.011 0.000 1.301 103 P CA 0.071 63.178 63.100 0.012 0.000 0.817 103 P CB 0.075 31.780 31.700 0.009 0.000 1.259 104 L N -0.039 121.193 121.223 0.015 0.000 2.322 104 L HA 0.418 4.758 4.340 0.001 0.000 0.281 104 L C 0.773 177.666 176.870 0.039 0.000 1.014 104 L CA -1.178 53.676 54.840 0.023 0.000 0.815 104 L CB 2.016 44.084 42.059 0.016 0.000 1.247 104 L HN -0.182 nan 8.230 nan 0.000 0.421 105 K N 1.543 121.968 120.400 0.041 0.000 2.440 105 K HA 0.051 4.372 4.320 0.001 0.000 0.270 105 K C 0.340 176.979 176.600 0.065 0.000 0.980 105 K CA -0.047 56.264 56.287 0.040 0.000 0.953 105 K CB 0.840 33.355 32.500 0.025 0.000 0.925 105 K HN 0.590 nan 8.250 nan 0.000 0.497 106 S N 2.308 118.042 115.700 0.057 0.000 2.568 106 S HA -0.055 4.415 4.470 0.001 0.000 0.282 106 S C -0.826 173.836 174.600 0.103 0.000 1.338 106 S CA -0.346 57.904 58.200 0.084 0.000 1.045 106 S CB 0.148 63.384 63.200 0.060 0.000 0.873 106 S HN 0.452 nan 8.310 nan 0.000 0.516 107 Y N 4.725 125.051 120.300 0.043 0.000 2.304 107 Y HA 0.383 4.933 4.550 0.001 0.000 0.328 107 Y C -2.011 173.915 175.900 0.045 0.000 1.123 107 Y CA -2.020 56.111 58.100 0.052 0.000 1.218 107 Y CB 0.656 39.163 38.460 0.078 0.000 1.207 107 Y HN 0.552 nan 8.280 nan 0.000 0.495 108 P HA -0.042 nan 4.420 nan 0.000 0.257 108 P C -0.531 176.731 177.300 -0.063 0.000 1.189 108 P CA 0.488 63.433 63.100 -0.259 0.000 0.780 108 P CB 0.335 31.775 31.700 -0.434 0.000 0.772 109 L N 3.143 124.375 121.223 0.015 0.000 2.688 109 L HA 0.112 4.452 4.340 0.001 0.000 0.234 109 L C 0.809 177.686 176.870 0.012 0.000 1.192 109 L CA 0.986 55.869 54.840 0.072 0.000 0.984 109 L CB -0.755 41.358 42.059 0.090 0.000 1.232 109 L HN 0.345 nan 8.230 nan 0.000 0.465 110 D N -2.311 118.050 120.400 -0.066 0.000 2.453 110 D HA 0.088 4.728 4.640 0.001 0.000 0.256 110 D C 0.695 176.863 176.300 -0.220 0.000 1.152 110 D CA -0.270 53.678 54.000 -0.087 0.000 0.818 110 D CB -0.042 40.747 40.800 -0.019 0.000 1.259 110 D HN 0.201 nan 8.370 nan 0.000 0.531 111 I N -1.523 118.875 120.570 -0.286 0.000 3.004 111 I HA 0.328 4.498 4.170 0.001 0.000 0.287 111 I C 0.556 176.400 176.117 -0.455 0.000 1.144 111 I CA -0.354 60.753 61.300 -0.322 0.000 1.353 111 I CB 0.670 38.404 38.000 -0.443 0.000 1.417 111 I HN -0.092 nan 8.210 nan 0.000 0.602 112 H N 0.491 119.594 119.070 0.054 0.000 2.636 112 H HA 0.131 4.687 4.556 0.001 0.000 0.202 112 H C 0.241 175.711 175.328 0.237 0.000 0.870 112 H CA -0.247 55.928 56.048 0.211 0.000 0.943 112 H CB 0.040 29.867 29.762 0.110 0.000 1.259 112 H HN 0.653 nan 8.280 nan 0.000 0.440 113 N N 2.550 121.390 118.700 0.234 0.000 2.412 113 N HA -0.058 4.682 4.740 0.001 0.000 0.254 113 N C 1.482 177.141 175.510 0.249 0.000 1.232 113 N CA 0.229 53.391 53.050 0.187 0.000 0.880 113 N CB 1.468 40.016 38.487 0.102 0.000 1.076 113 N HN -0.112 nan 8.380 nan 0.000 0.458 114 V N 3.973 124.027 119.914 0.234 0.000 2.218 114 V HA -0.350 3.770 4.120 0.001 0.000 0.251 114 V C 2.497 178.709 176.094 0.197 0.000 1.057 114 V CA 1.852 64.292 62.300 0.233 0.000 1.022 114 V CB -0.683 31.239 31.823 0.165 0.000 0.645 114 V HN 0.712 nan 8.190 nan 0.000 0.451 115 Q N -0.464 119.410 119.800 0.123 0.000 2.118 115 Q HA -0.296 4.044 4.340 0.001 0.000 0.211 115 Q C 2.035 178.084 176.000 0.082 0.000 0.998 115 Q CA 2.291 58.146 55.803 0.087 0.000 0.872 115 Q CB -0.919 27.854 28.738 0.058 0.000 0.925 115 Q HN 0.698 nan 8.270 nan 0.000 0.414 116 D N -0.366 120.067 120.400 0.056 0.000 2.106 116 D HA -0.169 4.472 4.640 0.001 0.000 0.191 116 D C 1.915 178.208 176.300 -0.011 0.000 0.997 116 D CA 1.158 55.145 54.000 -0.022 0.000 0.834 116 D CB -0.430 40.306 40.800 -0.107 0.000 0.956 116 D HN 0.403 nan 8.370 nan 0.000 0.448 117 H N -0.129 119.008 119.070 0.112 0.000 2.319 117 H HA -0.097 4.460 4.556 0.001 0.000 0.299 117 H C 2.343 177.774 175.328 0.172 0.000 1.092 117 H CA 0.761 56.929 56.048 0.200 0.000 1.302 117 H CB -0.407 29.481 29.762 0.209 0.000 1.373 117 H HN 0.091 nan 8.280 nan 0.000 0.497 118 L N 1.246 122.610 121.223 0.234 0.000 1.997 118 L HA -0.233 4.107 4.340 0.001 0.000 0.216 118 L C 2.544 179.490 176.870 0.126 0.000 1.074 118 L CA 1.739 56.663 54.840 0.140 0.000 0.763 118 L CB -0.627 41.486 42.059 0.089 0.000 0.890 118 L HN 0.145 nan 8.230 nan 0.000 0.434 119 K N -0.899 119.562 120.400 0.101 0.000 2.001 119 K HA -0.203 4.117 4.320 0.001 0.000 0.214 119 K C 2.078 178.736 176.600 0.097 0.000 1.050 119 K CA 1.548 57.880 56.287 0.076 0.000 0.934 119 K CB -0.245 32.278 32.500 0.039 0.000 0.718 119 K HN 0.256 nan 8.250 nan 0.000 0.443 120 E N 0.884 121.145 120.200 0.101 0.000 2.085 120 E HA -0.191 4.159 4.350 0.001 0.000 0.194 120 E C 2.151 178.926 176.600 0.291 0.000 0.994 120 E CA 1.154 57.629 56.400 0.125 0.000 0.801 120 E CB -0.218 29.476 29.700 -0.011 0.000 0.743 120 E HN 0.313 nan 8.360 nan 0.000 0.453 121 L N 0.362 121.796 121.223 0.350 0.000 2.027 121 L HA -0.148 4.192 4.340 0.001 0.000 0.206 121 L C 2.631 179.671 176.870 0.283 0.000 1.074 121 L CA 1.044 56.090 54.840 0.343 0.000 0.745 121 L CB -0.628 41.559 42.059 0.213 0.000 0.898 121 L HN 0.058 nan 8.230 nan 0.000 0.433 122 A N 0.276 123.196 122.820 0.166 0.000 1.903 122 A HA -0.304 4.016 4.320 0.001 0.000 0.219 122 A C 1.910 179.589 177.584 0.159 0.000 1.191 122 A CA 2.416 54.532 52.037 0.131 0.000 0.638 122 A CB -0.707 18.350 19.000 0.094 0.000 0.823 122 A HN 0.396 nan 8.150 nan 0.000 0.451 123 D N -0.581 119.904 120.400 0.141 0.000 2.078 123 D HA -0.147 4.494 4.640 0.001 0.000 0.193 123 D C 2.293 178.664 176.300 0.118 0.000 0.990 123 D CA 1.457 55.523 54.000 0.109 0.000 0.827 123 D CB -0.400 40.450 40.800 0.083 0.000 0.975 123 D HN 0.441 nan 8.370 nan 0.000 0.451 124 R N -0.049 120.544 120.500 0.155 0.000 2.091 124 R HA -0.160 4.180 4.340 0.001 0.000 0.238 124 R C 2.421 178.750 176.300 0.049 0.000 1.136 124 R CA 0.858 57.021 56.100 0.105 0.000 0.959 124 R CB -1.089 29.296 30.300 0.141 0.000 0.856 124 R HN 0.349 nan 8.270 nan 0.000 0.437 125 Y N 1.533 121.834 120.300 0.001 0.000 2.181 125 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 125 Y C 2.766 178.635 175.900 -0.051 0.000 1.146 125 Y CA 1.355 59.429 58.100 -0.043 0.000 1.164 125 Y CB -0.659 37.788 38.460 -0.021 0.000 0.982 125 Y HN 0.149 nan 8.280 nan 0.000 0.515 126 A N 0.381 123.284 122.820 0.138 0.000 1.873 126 A HA -0.224 4.096 4.320 0.001 0.000 0.218 126 A C 2.164 179.757 177.584 0.014 0.000 1.193 126 A CA 2.049 54.126 52.037 0.067 0.000 0.629 126 A CB -0.981 18.060 19.000 0.069 0.000 0.826 126 A HN 0.357 nan 8.150 nan 0.000 0.447 127 I N 0.046 120.620 120.570 0.006 0.000 2.087 127 I HA -0.239 3.931 4.170 0.001 0.000 0.240 127 I C 2.559 178.646 176.117 -0.051 0.000 1.054 127 I CA 1.631 62.921 61.300 -0.016 0.000 1.311 127 I CB -1.700 36.292 38.000 -0.014 0.000 1.024 127 I HN 0.180 nan 8.210 nan 0.000 0.402 128 V N 1.301 121.149 119.914 -0.111 0.000 2.358 128 V HA -0.214 3.906 4.120 0.001 0.000 0.246 128 V C 2.858 178.862 176.094 -0.151 0.000 1.047 128 V CA 1.670 63.862 62.300 -0.180 0.000 1.035 128 V CB -1.333 30.255 31.823 -0.391 0.000 0.658 128 V HN 0.474 nan 8.190 nan 0.000 0.452 129 A N 0.831 123.573 122.820 -0.131 0.000 1.883 129 A HA -0.257 4.063 4.320 0.001 0.000 0.217 129 A C 2.114 179.664 177.584 -0.057 0.000 1.186 129 A CA 2.263 54.244 52.037 -0.093 0.000 0.624 129 A CB -0.682 18.294 19.000 -0.041 0.000 0.822 129 A HN 0.617 nan 8.150 nan 0.000 0.444 130 N N 0.024 118.702 118.700 -0.037 0.000 2.080 130 N HA -0.144 4.597 4.740 0.001 0.000 0.189 130 N C 1.551 177.049 175.510 -0.020 0.000 1.036 130 N CA 1.517 54.553 53.050 -0.024 0.000 0.846 130 N CB -0.620 37.859 38.487 -0.013 0.000 1.015 130 N HN 0.550 nan 8.380 nan 0.000 0.423 131 D N 1.196 121.585 120.400 -0.017 0.000 2.106 131 D HA -0.126 4.515 4.640 0.001 0.000 0.191 131 D C 1.947 178.250 176.300 0.006 0.000 0.997 131 D CA 0.682 54.679 54.000 -0.004 0.000 0.834 131 D CB -0.335 40.465 40.800 0.001 0.000 0.956 131 D HN 0.012 nan 8.370 nan 0.000 0.448 132 V N 0.602 120.527 119.914 0.017 0.000 2.343 132 V HA -0.199 3.922 4.120 0.001 0.000 0.247 132 V C 2.681 178.773 176.094 -0.004 0.000 1.051 132 V CA 2.417 64.739 62.300 0.036 0.000 1.036 132 V CB -0.474 31.412 31.823 0.105 0.000 0.654 132 V HN 0.200 nan 8.190 nan 0.000 0.451 133 R N -0.511 119.976 120.500 -0.022 0.000 2.117 133 R HA -0.235 4.105 4.340 0.001 0.000 0.243 133 R C 2.264 178.548 176.300 -0.026 0.000 1.143 133 R CA 2.027 58.106 56.100 -0.034 0.000 0.968 133 R CB -0.159 30.117 30.300 -0.040 0.000 0.863 133 R HN 0.377 nan 8.270 nan 0.000 0.444 134 K N 0.152 120.541 120.400 -0.019 0.000 2.007 134 K HA 0.097 4.417 4.320 0.001 0.000 0.206 134 K C 1.871 178.462 176.600 -0.014 0.000 1.047 134 K CA 1.415 57.692 56.287 -0.016 0.000 0.937 134 K CB -0.577 31.917 32.500 -0.011 0.000 0.718 134 K HN 0.259 nan 8.250 nan 0.000 0.438 135 A N 1.217 124.031 122.820 -0.010 0.000 2.054 135 A HA -0.228 4.093 4.320 0.001 0.000 0.223 135 A C 2.060 179.633 177.584 -0.019 0.000 1.169 135 A CA 1.710 53.741 52.037 -0.011 0.000 0.655 135 A CB -1.057 17.940 19.000 -0.005 0.000 0.812 135 A HN 0.310 nan 8.150 nan 0.000 0.462 136 I N -0.650 119.906 120.570 -0.023 0.000 2.423 136 I HA -0.231 3.939 4.170 0.001 0.000 0.254 136 I C 2.559 178.662 176.117 -0.024 0.000 1.151 136 I CA 0.995 62.278 61.300 -0.028 0.000 1.421 136 I CB -0.706 37.275 38.000 -0.032 0.000 1.079 136 I HN 0.414 nan 8.210 nan 0.000 0.431 137 G N 0.960 109.747 108.800 -0.020 0.000 2.424 137 G HA2 -0.191 3.769 3.960 0.001 0.000 0.214 137 G HA3 -0.191 3.769 3.960 0.001 0.000 0.214 137 G C 1.394 176.285 174.900 -0.016 0.000 1.202 137 G CA 0.333 45.422 45.100 -0.018 0.000 0.793 137 G HN 0.437 nan 8.290 nan 0.000 0.534 138 E N 1.027 121.219 120.200 -0.014 0.000 2.393 138 E HA 0.027 4.378 4.350 0.001 0.000 0.201 138 E C 1.452 178.043 176.600 -0.015 0.000 1.025 138 E CA 0.192 56.584 56.400 -0.013 0.000 0.856 138 E CB -0.171 29.523 29.700 -0.011 0.000 0.771 138 E HN 0.367 nan 8.360 nan 0.000 0.526 139 A N 1.793 124.602 122.820 -0.018 0.000 2.489 139 A HA -0.028 4.293 4.320 0.001 0.000 0.289 139 A C 0.825 178.398 177.584 -0.019 0.000 1.216 139 A CA 0.118 52.142 52.037 -0.021 0.000 0.883 139 A CB 0.083 19.068 19.000 -0.025 0.000 1.110 139 A HN 0.100 nan 8.150 nan 0.000 0.523 140 K N 1.569 121.959 120.400 -0.017 0.000 2.007 140 K HA -0.076 4.244 4.320 0.001 0.000 0.206 140 K C 0.464 177.054 176.600 -0.016 0.000 1.047 140 K CA 0.989 57.267 56.287 -0.015 0.000 0.937 140 K CB -0.065 32.427 32.500 -0.013 0.000 0.718 140 K HN 0.774 nan 8.250 nan 0.000 0.438 141 D N 1.526 121.915 120.400 -0.018 0.000 2.383 141 D HA -0.045 4.595 4.640 0.001 0.000 0.252 141 D C 0.413 176.701 176.300 -0.021 0.000 1.166 141 D CA 0.115 54.103 54.000 -0.020 0.000 0.879 141 D CB 0.703 41.490 40.800 -0.022 0.000 1.164 141 D HN 0.038 nan 8.370 nan 0.000 0.462 142 D N 3.420 123.808 120.400 -0.020 0.000 2.106 142 D HA -0.191 4.450 4.640 0.001 0.000 0.191 142 D C 1.019 177.305 176.300 -0.022 0.000 0.997 142 D CA 1.169 55.157 54.000 -0.020 0.000 0.834 142 D CB 0.073 40.863 40.800 -0.017 0.000 0.956 142 D HN 0.553 nan 8.370 nan 0.000 0.448 143 D N 0.475 120.861 120.400 -0.023 0.000 2.103 143 D HA -0.130 4.510 4.640 0.001 0.000 0.190 143 D C 2.123 178.406 176.300 -0.029 0.000 0.997 143 D CA 1.522 55.507 54.000 -0.025 0.000 0.833 143 D CB -0.854 39.931 40.800 -0.026 0.000 0.961 143 D HN 0.144 nan 8.370 nan 0.000 0.447 144 T N 0.715 115.250 114.554 -0.031 0.000 2.778 144 T HA -0.172 4.178 4.350 0.001 0.000 0.269 144 T C 1.921 176.597 174.700 -0.039 0.000 1.050 144 T CA 1.590 63.667 62.100 -0.038 0.000 1.137 144 T CB -0.339 68.507 68.868 -0.036 0.000 0.860 144 T HN 0.249 nan 8.240 nan 0.000 0.468 145 A N 1.519 124.319 122.820 -0.033 0.000 1.855 145 A HA -0.130 4.191 4.320 0.001 0.000 0.215 145 A C 2.071 179.634 177.584 -0.035 0.000 1.191 145 A CA 2.061 54.078 52.037 -0.033 0.000 0.613 145 A CB -1.010 17.973 19.000 -0.027 0.000 0.829 145 A HN 0.540 nan 8.150 nan 0.000 0.442 146 D N -0.120 120.262 120.400 -0.029 0.000 2.103 146 D HA -0.195 4.445 4.640 0.001 0.000 0.190 146 D C 1.758 178.042 176.300 -0.027 0.000 0.997 146 D CA 1.991 55.976 54.000 -0.026 0.000 0.833 146 D CB -0.256 40.532 40.800 -0.020 0.000 0.961 146 D HN 0.459 nan 8.370 nan 0.000 0.447 147 I N -0.002 120.551 120.570 -0.028 0.000 2.181 147 I HA -0.324 3.846 4.170 0.001 0.000 0.247 147 I C 2.353 178.441 176.117 -0.049 0.000 1.081 147 I CA 1.006 62.289 61.300 -0.027 0.000 1.340 147 I CB -0.413 37.561 38.000 -0.043 0.000 1.036 147 I HN 0.223 nan 8.210 nan 0.000 0.417 148 L N -0.303 120.880 121.223 -0.067 0.000 2.109 148 L HA -0.137 4.203 4.340 0.001 0.000 0.207 148 L C 2.621 179.442 176.870 -0.082 0.000 1.086 148 L CA 1.296 56.085 54.840 -0.084 0.000 0.760 148 L CB -0.857 41.163 42.059 -0.065 0.000 0.910 148 L HN 0.216 nan 8.230 nan 0.000 0.437 149 T N 0.140 114.657 114.554 -0.062 0.000 2.684 149 T HA -0.215 4.135 4.350 0.001 0.000 0.267 149 T C 2.062 176.715 174.700 -0.079 0.000 1.036 149 T CA 1.455 63.517 62.100 -0.062 0.000 1.148 149 T CB -0.308 68.533 68.868 -0.045 0.000 0.863 149 T HN 0.440 nan 8.240 nan 0.000 0.436 150 A N 1.587 124.373 122.820 -0.057 0.000 1.877 150 A HA 0.113 4.434 4.320 0.001 0.000 0.216 150 A C 2.675 180.158 177.584 -0.167 0.000 1.186 150 A CA 2.007 54.026 52.037 -0.031 0.000 0.620 150 A CB -1.271 17.766 19.000 0.061 0.000 0.822 150 A HN 0.517 nan 8.150 nan 0.000 0.443 151 A N -0.614 122.025 122.820 -0.303 0.000 1.851 151 A HA -0.162 4.158 4.320 0.001 0.000 0.216 151 A C 2.507 179.835 177.584 -0.426 0.000 1.195 151 A CA 2.532 54.133 52.037 -0.728 0.000 0.622 151 A CB -1.320 17.451 19.000 -0.382 0.000 0.831 151 A HN 0.726 nan 8.150 nan 0.000 0.444 152 S N -0.566 115.008 115.700 -0.210 0.000 2.380 152 S HA -0.339 4.132 4.470 0.001 0.000 0.229 152 S C 2.164 176.632 174.600 -0.221 0.000 1.050 152 S CA 2.244 60.348 58.200 -0.161 0.000 1.100 152 S CB -0.460 62.677 63.200 -0.105 0.000 0.984 152 S HN 0.554 nan 8.310 nan 0.000 0.434 153 R N 0.689 121.070 120.500 -0.198 0.000 2.165 153 R HA -0.164 4.176 4.340 0.001 0.000 0.254 153 R C 1.884 178.014 176.300 -0.283 0.000 1.153 153 R CA 2.396 58.383 56.100 -0.187 0.000 0.971 153 R CB -0.571 29.652 30.300 -0.128 0.000 0.878 153 R HN 0.489 nan 8.270 nan 0.000 0.449 154 D N -0.638 119.512 120.400 -0.417 0.000 2.085 154 D HA -0.108 4.532 4.640 0.001 0.000 0.199 154 D C 1.829 177.468 176.300 -1.101 0.000 0.981 154 D CA 0.779 54.311 54.000 -0.780 0.000 0.834 154 D CB -0.232 40.120 40.800 -0.747 0.000 0.992 154 D HN 0.060 nan 8.370 nan 0.000 0.457 155 L N 1.303 122.079 121.223 -0.745 0.000 2.034 155 L HA -0.235 4.105 4.340 0.001 0.000 0.217 155 L C 1.822 178.525 176.870 -0.278 0.000 1.077 155 L CA 1.862 56.423 54.840 -0.464 0.000 0.769 155 L CB -1.167 40.720 42.059 -0.287 0.000 0.890 155 L HN 0.073 nan 8.230 nan 0.000 0.435 156 D N -0.522 119.739 120.400 -0.233 0.000 2.092 156 D HA -0.220 4.420 4.640 0.001 0.000 0.193 156 D C 2.196 178.461 176.300 -0.058 0.000 0.994 156 D CA 1.360 55.292 54.000 -0.114 0.000 0.828 156 D CB -0.105 40.626 40.800 -0.114 0.000 0.963 156 D HN 0.278 nan 8.370 nan 0.000 0.450 157 K N -0.050 120.264 120.400 -0.143 0.000 2.063 157 K HA -0.141 4.179 4.320 0.001 0.000 0.208 157 K C 2.223 178.804 176.600 -0.033 0.000 1.048 157 K CA 1.020 57.289 56.287 -0.029 0.000 0.928 157 K CB -0.305 32.114 32.500 -0.134 0.000 0.713 157 K HN 0.202 nan 8.250 nan 0.000 0.442 158 F N 0.565 120.285 119.950 -0.383 0.000 2.075 158 F HA -0.243 4.284 4.527 0.000 0.000 0.297 158 F C 2.380 177.939 175.800 -0.401 0.000 1.113 158 F CA 0.028 57.586 58.000 -0.737 0.000 1.218 158 F CB -0.331 38.069 39.000 -1.001 0.000 0.984 158 F HN 0.114 nan 8.300 nan 0.000 0.472 159 L N 0.614 121.857 121.223 0.034 0.000 2.013 159 L HA -0.267 4.073 4.340 0.001 0.000 0.212 159 L C 2.159 179.125 176.870 0.160 0.000 1.073 159 L CA 1.896 56.779 54.840 0.072 0.000 0.753 159 L CB -1.364 40.765 42.059 0.116 0.000 0.890 159 L HN 0.375 nan 8.230 nan 0.000 0.432 160 W N -0.146 121.165 121.300 0.018 0.000 2.317 160 W HA -0.298 4.363 4.660 0.000 0.000 0.318 160 W C 2.305 178.975 176.519 0.252 0.000 1.227 160 W CA 1.867 59.267 57.345 0.091 0.000 1.269 160 W CB -0.970 28.517 29.460 0.045 0.000 1.155 160 W HN 0.202 nan 8.180 nan 0.000 0.484 161 F N 0.518 120.341 119.950 -0.212 0.000 2.171 161 F HA -0.169 4.358 4.527 0.000 0.000 0.300 161 F C 2.368 178.080 175.800 -0.146 0.000 1.090 161 F CA 1.318 59.119 58.000 -0.331 0.000 1.293 161 F CB -1.350 37.617 39.000 -0.054 0.000 1.013 161 F HN -0.084 nan 8.300 nan 0.000 0.486 162 I N -0.356 120.292 120.570 0.130 0.000 2.113 162 I HA -0.279 3.891 4.170 0.001 0.000 0.238 162 I C 2.299 178.437 176.117 0.034 0.000 1.070 162 I CA 1.388 62.714 61.300 0.042 0.000 1.332 162 I CB -0.707 37.255 38.000 -0.062 0.000 1.044 162 I HN 0.100 nan 8.210 nan 0.000 0.402 163 E N 1.059 121.300 120.200 0.067 0.000 2.033 163 E HA -0.222 4.129 4.350 0.001 0.000 0.199 163 E C 2.240 178.876 176.600 0.060 0.000 1.011 163 E CA 1.945 58.396 56.400 0.085 0.000 0.815 163 E CB -0.196 29.591 29.700 0.145 0.000 0.755 163 E HN 0.351 nan 8.360 nan 0.000 0.451 164 S N 1.010 116.735 115.700 0.042 0.000 2.461 164 S HA -0.144 4.326 4.470 0.001 0.000 0.246 164 S C 1.367 175.935 174.600 -0.055 0.000 1.007 164 S CA 0.782 58.974 58.200 -0.014 0.000 0.976 164 S CB -0.203 62.890 63.200 -0.179 0.000 0.763 164 S HN 0.246 nan 8.310 nan 0.000 0.508 165 N N 0.474 119.139 118.700 -0.057 0.000 2.299 165 N HA 0.213 4.954 4.740 0.001 0.000 0.187 165 N C 0.010 175.511 175.510 -0.015 0.000 1.099 165 N CA 0.173 53.187 53.050 -0.061 0.000 0.867 165 N CB 0.239 38.676 38.487 -0.083 0.000 0.974 165 N HN 0.408 nan 8.380 nan 0.000 0.477 166 I N 2.739 123.315 120.570 0.010 0.000 2.396 166 I HA 0.018 4.188 4.170 0.001 0.000 0.289 166 I C 0.985 177.117 176.117 0.024 0.000 1.056 166 I CA -0.338 60.978 61.300 0.026 0.000 1.365 166 I CB 0.599 38.623 38.000 0.040 0.000 1.407 166 I HN 0.075 nan 8.210 nan 0.000 0.509 167 E N 0.000 120.213 120.200 0.021 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.412 56.400 0.020 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440