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 3ak8_1_A 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 42.062 42.059 0.005 0.000 0.961 15 L N 1.423 122.659 121.223 0.022 0.000 2.395 15 L HA 0.334 4.672 4.340 -0.003 0.000 0.269 15 L C -0.450 176.452 176.870 0.054 0.000 1.133 15 L CA -0.339 54.528 54.840 0.045 0.000 0.812 15 L CB 0.533 42.609 42.059 0.028 0.000 1.125 15 L HN 0.477 nan 8.230 nan 0.000 0.452 16 Y N 2.020 122.317 120.300 -0.005 0.000 2.610 16 Y HA 0.192 4.740 4.550 -0.002 0.000 0.332 16 Y C 0.287 176.183 175.900 -0.007 0.000 1.201 16 Y CA 0.458 58.555 58.100 -0.006 0.000 1.465 16 Y CB 0.772 39.229 38.460 -0.005 0.000 1.283 16 Y HN 0.566 nan 8.280 nan 0.000 0.563 17 T N 5.597 119.548 114.554 -1.005 0.000 2.889 17 T HA 0.352 4.700 4.350 -0.003 0.000 0.315 17 T C 0.379 174.509 174.700 -0.951 0.000 1.291 17 T CA -0.844 60.755 62.100 -0.835 0.000 1.028 17 T CB 1.239 69.904 68.868 -0.338 0.000 1.235 17 T HN 0.795 nan 8.240 nan 0.000 0.491 18 R N 1.507 121.676 120.500 -0.551 0.000 2.280 18 R HA 0.094 4.433 4.340 -0.003 0.000 0.207 18 R C 0.953 177.150 176.300 -0.171 0.000 1.043 18 R CA 0.038 55.983 56.100 -0.259 0.000 1.006 18 R CB -0.078 30.174 30.300 -0.080 0.000 0.885 18 R HN 0.452 nan 8.270 nan 0.000 0.467 19 N N 2.468 121.058 118.700 -0.184 0.000 2.440 19 N HA -0.099 4.639 4.740 -0.003 0.000 0.265 19 N C -0.271 175.173 175.510 -0.109 0.000 1.239 19 N CA 0.417 53.394 53.050 -0.122 0.000 0.909 19 N CB 0.849 39.265 38.487 -0.118 0.000 1.066 19 N HN 0.154 nan 8.380 nan 0.000 0.474 20 D N 2.614 122.971 120.400 -0.071 0.000 2.358 20 D HA 0.011 4.649 4.640 -0.003 0.000 0.224 20 D C 0.130 176.405 176.300 -0.042 0.000 1.123 20 D CA -0.345 53.624 54.000 -0.051 0.000 0.833 20 D CB -0.340 40.441 40.800 -0.032 0.000 0.946 20 D HN 0.096 nan 8.370 nan 0.000 0.505 21 V N 1.888 121.772 119.914 -0.049 0.000 2.720 21 V HA -0.011 4.107 4.120 -0.003 0.000 0.307 21 V C 1.300 177.374 176.094 -0.034 0.000 1.071 21 V CA 0.058 62.333 62.300 -0.041 0.000 1.199 21 V CB 0.273 32.067 31.823 -0.048 0.000 0.900 21 V HN 0.494 nan 8.190 nan 0.000 0.494 22 S N 3.302 118.988 115.700 -0.024 0.000 2.566 22 S HA 0.014 4.482 4.470 -0.003 0.000 0.280 22 S C 1.187 175.777 174.600 -0.015 0.000 1.343 22 S CA 0.434 58.625 58.200 -0.016 0.000 1.036 22 S CB 0.639 63.832 63.200 -0.011 0.000 0.866 22 S HN 0.898 nan 8.310 nan 0.000 0.526 23 E N 1.607 121.802 120.200 -0.009 0.000 2.049 23 E HA -0.228 4.120 4.350 -0.003 0.000 0.198 23 E C 2.041 178.638 176.600 -0.005 0.000 1.007 23 E CA 1.654 58.051 56.400 -0.005 0.000 0.809 23 E CB -0.589 29.113 29.700 0.003 0.000 0.749 23 E HN 0.757 nan 8.360 nan 0.000 0.450 24 S N 0.170 115.868 115.700 -0.003 0.000 2.359 24 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 24 S C 1.546 176.144 174.600 -0.004 0.000 1.035 24 S CA 1.798 59.997 58.200 -0.002 0.000 1.018 24 S CB -0.438 62.762 63.200 -0.001 0.000 0.876 24 S HN 0.344 nan 8.310 nan 0.000 0.448 25 D N 0.765 121.160 120.400 -0.008 0.000 2.144 25 D HA -0.013 4.625 4.640 -0.003 0.000 0.200 25 D C 2.104 178.395 176.300 -0.015 0.000 0.978 25 D CA 0.958 54.952 54.000 -0.011 0.000 0.833 25 D CB -0.224 40.566 40.800 -0.016 0.000 0.961 25 D HN 0.451 nan 8.370 nan 0.000 0.470 26 K N 0.588 120.976 120.400 -0.019 0.000 2.032 26 K HA -0.120 4.198 4.320 -0.003 0.000 0.209 26 K C 2.090 178.681 176.600 -0.015 0.000 1.048 26 K CA 1.071 57.343 56.287 -0.024 0.000 0.927 26 K CB 0.035 32.517 32.500 -0.029 0.000 0.712 26 K HN 0.039 nan 8.250 nan 0.000 0.441 27 K N 0.308 120.703 120.400 -0.008 0.000 2.026 27 K HA -0.124 4.194 4.320 -0.003 0.000 0.208 27 K C 2.202 178.804 176.600 0.004 0.000 1.048 27 K CA 1.361 57.647 56.287 -0.001 0.000 0.929 27 K CB -0.157 32.343 32.500 0.002 0.000 0.713 27 K HN 0.142 nan 8.250 nan 0.000 0.439 28 A N 0.737 123.560 122.820 0.005 0.000 1.902 28 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 28 A C 2.183 179.780 177.584 0.022 0.000 1.181 28 A CA 2.008 54.053 52.037 0.013 0.000 0.623 28 A CB -0.868 18.139 19.000 0.012 0.000 0.818 28 A HN 0.271 nan 8.150 nan 0.000 0.443 29 T N -0.336 114.225 114.554 0.011 0.000 2.777 29 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 29 T C 1.871 176.582 174.700 0.017 0.000 1.040 29 T CA 1.382 63.489 62.100 0.012 0.000 1.141 29 T CB -0.442 68.411 68.868 -0.025 0.000 0.868 29 T HN 0.144 nan 8.240 nan 0.000 0.444 30 V N 1.908 121.824 119.914 0.004 0.000 2.324 30 V HA -0.192 3.926 4.120 -0.003 0.000 0.250 30 V C 2.733 178.843 176.094 0.026 0.000 1.060 30 V CA 1.787 64.091 62.300 0.007 0.000 1.042 30 V CB -0.539 31.283 31.823 -0.002 0.000 0.650 30 V HN 0.487 nan 8.190 nan 0.000 0.450 31 E N -0.071 120.145 120.200 0.028 0.000 2.072 31 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 31 E C 2.198 178.827 176.600 0.048 0.000 0.985 31 E CA 1.328 57.747 56.400 0.031 0.000 0.801 31 E CB -0.194 29.520 29.700 0.022 0.000 0.750 31 E HN 0.440 nan 8.360 nan 0.000 0.452 32 L N 0.912 122.181 121.223 0.076 0.000 1.989 32 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 32 L C 2.608 179.593 176.870 0.191 0.000 1.071 32 L CA 1.373 56.287 54.840 0.124 0.000 0.749 32 L CB -0.692 41.493 42.059 0.210 0.000 0.890 32 L HN 0.162 nan 8.230 nan 0.000 0.431 33 L N -0.796 120.556 121.223 0.215 0.000 2.012 33 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 33 L C 2.337 179.265 176.870 0.097 0.000 1.073 33 L CA 1.275 56.236 54.840 0.201 0.000 0.748 33 L CB -0.704 41.392 42.059 0.063 0.000 0.891 33 L HN 0.361 nan 8.230 nan 0.000 0.431 34 N N -0.121 118.614 118.700 0.057 0.000 2.166 34 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 34 N C 1.906 177.436 175.510 0.034 0.000 1.019 34 N CA 1.047 54.118 53.050 0.035 0.000 0.856 34 N CB -0.190 38.313 38.487 0.025 0.000 0.993 34 N HN 0.267 nan 8.380 nan 0.000 0.426 35 R N 0.653 121.171 120.500 0.030 0.000 2.091 35 R HA -0.099 4.240 4.340 -0.003 0.000 0.238 35 R C 1.925 178.237 176.300 0.020 0.000 1.136 35 R CA 1.085 57.194 56.100 0.015 0.000 0.959 35 R CB -0.099 30.196 30.300 -0.008 0.000 0.856 35 R HN 0.343 nan 8.270 nan 0.000 0.437 36 Q N 0.098 119.901 119.800 0.005 0.000 2.046 36 Q HA -0.077 4.261 4.340 -0.003 0.000 0.200 36 Q C 2.358 178.395 176.000 0.062 0.000 0.975 36 Q CA 1.079 56.886 55.803 0.007 0.000 0.836 36 Q CB -0.560 28.104 28.738 -0.124 0.000 0.896 36 Q HN 0.166 nan 8.270 nan 0.000 0.428 37 V N 1.489 121.411 119.914 0.013 0.000 2.282 37 V HA -0.277 3.842 4.120 -0.003 0.000 0.249 37 V C 2.385 178.535 176.094 0.094 0.000 1.057 37 V CA 1.628 63.946 62.300 0.030 0.000 1.032 37 V CB -0.623 31.210 31.823 0.016 0.000 0.645 37 V HN 0.258 nan 8.190 nan 0.000 0.447 38 I N 0.394 121.008 120.570 0.074 0.000 2.127 38 I HA -0.353 3.816 4.170 -0.003 0.000 0.241 38 I C 2.809 178.975 176.117 0.082 0.000 1.075 38 I CA 2.332 63.672 61.300 0.067 0.000 1.334 38 I CB -0.461 37.566 38.000 0.044 0.000 1.040 38 I HN 0.516 nan 8.210 nan 0.000 0.405 39 Q N 0.051 119.913 119.800 0.103 0.000 2.245 39 Q HA -0.151 4.187 4.340 -0.003 0.000 0.201 39 Q C 2.114 178.157 176.000 0.071 0.000 0.955 39 Q CA 1.309 57.151 55.803 0.066 0.000 0.870 39 Q CB -0.501 28.256 28.738 0.032 0.000 0.945 39 Q HN 0.320 nan 8.270 nan 0.000 0.461 40 F N 1.539 121.457 119.950 -0.054 0.000 2.171 40 F HA -0.060 4.465 4.527 -0.003 0.000 0.300 40 F C 2.055 177.832 175.800 -0.038 0.000 1.090 40 F CA 0.851 58.820 58.000 -0.051 0.000 1.293 40 F CB -0.164 38.831 39.000 -0.009 0.000 1.013 40 F HN 0.027 nan 8.300 nan 0.000 0.486 41 I N -0.497 120.168 120.570 0.158 0.000 2.202 41 I HA -0.272 3.896 4.170 -0.003 0.000 0.242 41 I C 2.234 178.366 176.117 0.026 0.000 1.091 41 I CA 1.540 62.889 61.300 0.081 0.000 1.368 41 I CB -0.443 37.598 38.000 0.069 0.000 1.058 41 I HN 0.012 nan 8.210 nan 0.000 0.410 42 D N 0.993 121.403 120.400 0.016 0.000 2.123 42 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 42 D C 2.018 178.281 176.300 -0.062 0.000 0.992 42 D CA 1.235 55.229 54.000 -0.011 0.000 0.833 42 D CB -0.059 40.740 40.800 -0.001 0.000 0.954 42 D HN 0.102 nan 8.370 nan 0.000 0.455 43 L N 0.069 121.218 121.223 -0.122 0.000 2.131 43 L HA -0.078 4.261 4.340 -0.003 0.000 0.210 43 L C 2.267 179.030 176.870 -0.179 0.000 1.092 43 L CA 1.349 56.053 54.840 -0.227 0.000 0.759 43 L CB -0.494 41.287 42.059 -0.463 0.000 0.903 43 L HN -0.083 nan 8.230 nan 0.000 0.435 44 S N -0.660 114.973 115.700 -0.110 0.000 2.368 44 S HA -0.122 4.346 4.470 -0.003 0.000 0.225 44 S C 1.889 176.422 174.600 -0.111 0.000 1.030 44 S CA 1.451 59.605 58.200 -0.077 0.000 0.999 44 S CB -0.345 62.846 63.200 -0.015 0.000 0.844 44 S HN 0.426 nan 8.310 nan 0.000 0.459 45 L N 0.775 121.947 121.223 -0.086 0.000 2.056 45 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 45 L C 2.213 178.975 176.870 -0.180 0.000 1.078 45 L CA 1.111 55.894 54.840 -0.095 0.000 0.749 45 L CB -0.581 41.466 42.059 -0.021 0.000 0.901 45 L HN 0.279 nan 8.230 nan 0.000 0.433 46 I N -0.436 120.025 120.570 -0.182 0.000 2.286 46 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 46 I C 2.513 178.394 176.117 -0.393 0.000 1.115 46 I CA 1.348 62.458 61.300 -0.316 0.000 1.392 46 I CB -0.368 37.498 38.000 -0.223 0.000 1.065 46 I HN 0.257 nan 8.210 nan 0.000 0.418 47 T N 0.519 114.933 114.554 -0.233 0.000 2.708 47 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 47 T C 2.010 176.482 174.700 -0.380 0.000 1.037 47 T CA 1.137 63.131 62.100 -0.177 0.000 1.146 47 T CB -0.075 68.771 68.868 -0.036 0.000 0.865 47 T HN 0.167 nan 8.240 nan 0.000 0.435 48 K N 0.807 120.892 120.400 -0.526 0.000 2.057 48 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 48 K C 2.462 178.372 176.600 -1.151 0.000 1.050 48 K CA 1.077 56.790 56.287 -0.955 0.000 0.935 48 K CB -0.446 31.414 32.500 -1.067 0.000 0.715 48 K HN 0.270 nan 8.250 nan 0.000 0.439 49 Q N 0.995 120.376 119.800 -0.699 0.000 2.077 49 Q HA -0.158 4.180 4.340 -0.003 0.000 0.206 49 Q C 1.820 177.718 176.000 -0.171 0.000 0.989 49 Q CA 2.393 58.036 55.803 -0.266 0.000 0.853 49 Q CB -0.415 28.216 28.738 -0.179 0.000 0.907 49 Q HN 0.278 nan 8.270 nan 0.000 0.418 50 A N -0.729 121.895 122.820 -0.326 0.000 1.898 50 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 50 A C 2.017 179.410 177.584 -0.319 0.000 1.181 50 A CA 1.784 53.639 52.037 -0.303 0.000 0.620 50 A CB -1.149 17.754 19.000 -0.162 0.000 0.819 50 A HN 0.785 nan 8.150 nan 0.000 0.442 51 H N -2.179 116.661 119.070 -0.384 0.000 2.387 51 H HA -0.191 4.364 4.556 -0.003 0.000 0.299 51 H C 1.754 177.099 175.328 0.027 0.000 1.099 51 H CA 2.033 57.899 56.048 -0.302 0.000 1.315 51 H CB -0.192 29.246 29.762 -0.539 0.000 1.380 51 H HN 0.605 nan 8.280 nan 0.000 0.513 52 W N 0.726 122.047 121.300 0.035 0.000 2.418 52 W HA 0.019 4.678 4.660 -0.002 0.000 0.292 52 W C 1.098 177.661 176.519 0.074 0.000 1.213 52 W CA 0.519 57.894 57.345 0.049 0.000 1.283 52 W CB -0.465 29.058 29.460 0.105 0.000 1.119 52 W HN 0.372 nan 8.180 nan 0.000 0.542 53 N N 0.078 118.932 118.700 0.257 0.000 2.214 53 N HA 0.070 4.808 4.740 -0.003 0.000 0.214 53 N C 0.397 176.058 175.510 0.253 0.000 1.132 53 N CA 0.177 53.396 53.050 0.282 0.000 0.856 53 N CB 0.200 38.889 38.487 0.336 0.000 1.020 53 N HN 0.197 nan 8.380 nan 0.000 0.509 54 M N 0.403 120.060 119.600 0.094 0.000 2.444 54 M HA 0.538 5.016 4.480 -0.003 0.000 0.319 54 M C -0.175 176.276 176.300 0.252 0.000 1.183 54 M CA -0.584 54.823 55.300 0.178 0.000 1.032 54 M CB 1.787 34.419 32.600 0.054 0.000 1.569 54 M HN -0.124 nan 8.290 nan 0.000 0.468 55 R N 0.594 121.219 120.500 0.208 0.000 2.664 55 R HA 0.909 5.247 4.340 -0.003 0.000 0.266 55 R C -0.654 175.693 176.300 0.077 0.000 1.046 55 R CA -0.485 55.619 56.100 0.007 0.000 0.885 55 R CB 1.168 31.381 30.300 -0.145 0.000 1.254 55 R HN 1.269 nan 8.270 nan 0.000 0.465 56 G N 0.281 109.096 108.800 0.025 0.000 2.331 56 G HA2 0.321 4.279 3.960 -0.003 0.000 0.479 56 G HA3 0.321 4.279 3.960 -0.003 0.000 0.479 56 G C -0.952 173.996 174.900 0.081 0.000 1.262 56 G CA -0.450 44.680 45.100 0.049 0.000 1.029 56 G HN 0.991 nan 8.290 nan 0.000 0.487 57 A N -0.195 122.661 122.820 0.060 0.000 2.565 57 A HA 0.478 4.797 4.320 -0.003 0.000 0.237 57 A C 1.321 178.946 177.584 0.068 0.000 1.053 57 A CA 1.811 53.879 52.037 0.052 0.000 0.755 57 A CB -0.244 18.775 19.000 0.031 0.000 0.980 57 A HN 2.587 nan 8.150 nan 0.000 0.506 58 N N 0.061 118.795 118.700 0.057 0.000 2.776 58 N HA -0.242 4.496 4.740 -0.003 0.000 0.250 58 N C 0.041 175.581 175.510 0.050 0.000 1.112 58 N CA 1.472 54.539 53.050 0.028 0.000 0.733 58 N CB -1.931 36.549 38.487 -0.012 0.000 1.097 58 N HN 0.816 nan 8.380 nan 0.000 0.558 59 F N 0.611 120.538 119.950 -0.039 0.000 2.046 59 F HA -0.089 4.437 4.527 -0.002 0.000 0.297 59 F C 2.050 177.825 175.800 -0.042 0.000 1.123 59 F CA 1.997 59.970 58.000 -0.045 0.000 1.199 59 F CB -0.603 38.355 39.000 -0.069 0.000 0.972 59 F HN 0.212 nan 8.300 nan 0.000 0.474 60 I N 0.942 121.381 120.570 -0.219 0.000 2.252 60 I HA -0.111 4.057 4.170 -0.003 0.000 0.245 60 I C 2.377 178.311 176.117 -0.304 0.000 1.102 60 I CA 1.730 62.787 61.300 -0.405 0.000 1.385 60 I CB -1.147 36.821 38.000 -0.054 0.000 1.064 60 I HN 0.233 nan 8.210 nan 0.000 0.414 61 A N -0.542 122.159 122.820 -0.198 0.000 1.930 61 A HA -0.104 4.215 4.320 -0.003 0.000 0.217 61 A C 2.349 179.785 177.584 -0.246 0.000 1.175 61 A CA 1.890 53.812 52.037 -0.192 0.000 0.627 61 A CB -1.109 17.796 19.000 -0.160 0.000 0.815 61 A HN 0.311 nan 8.150 nan 0.000 0.443 62 V N -0.545 119.220 119.914 -0.248 0.000 2.358 62 V HA -0.261 3.858 4.120 -0.003 0.000 0.246 62 V C 2.431 178.348 176.094 -0.294 0.000 1.047 62 V CA 2.394 64.538 62.300 -0.261 0.000 1.035 62 V CB -1.042 30.676 31.823 -0.175 0.000 0.658 62 V HN 0.853 nan 8.190 nan 0.000 0.452 63 H N 0.823 119.597 119.070 -0.493 0.000 2.319 63 H HA -0.213 4.342 4.556 -0.003 0.000 0.297 63 H C 2.282 177.479 175.328 -0.218 0.000 1.097 63 H CA 2.497 58.252 56.048 -0.487 0.000 1.285 63 H CB 0.011 29.138 29.762 -1.058 0.000 1.368 63 H HN 0.540 nan 8.280 nan 0.000 0.495 64 E N -0.133 119.924 120.200 -0.239 0.000 2.072 64 E HA -0.181 4.167 4.350 -0.003 0.000 0.191 64 E C 2.414 178.822 176.600 -0.321 0.000 0.985 64 E CA 0.965 57.231 56.400 -0.224 0.000 0.801 64 E CB -0.146 29.472 29.700 -0.137 0.000 0.750 64 E HN 0.550 nan 8.360 nan 0.000 0.452 65 M N 0.979 120.345 119.600 -0.390 0.000 2.082 65 M HA -0.230 4.248 4.480 -0.003 0.000 0.258 65 M C 2.066 177.794 176.300 -0.953 0.000 1.069 65 M CA 1.615 56.563 55.300 -0.588 0.000 1.102 65 M CB -0.084 32.166 32.600 -0.583 0.000 1.336 65 M HN 0.119 nan 8.290 nan 0.000 0.404 66 L N -0.172 120.569 121.223 -0.805 0.000 2.131 66 L HA -0.234 4.104 4.340 -0.003 0.000 0.210 66 L C 1.918 178.435 176.870 -0.588 0.000 1.092 66 L CA 1.051 55.438 54.840 -0.753 0.000 0.759 66 L CB -0.922 40.867 42.059 -0.450 0.000 0.903 66 L HN 0.306 nan 8.230 nan 0.000 0.435 67 D N 0.165 120.225 120.400 -0.567 0.000 2.144 67 D HA -0.128 4.511 4.640 -0.003 0.000 0.199 67 D C 2.135 178.254 176.300 -0.303 0.000 0.984 67 D CA 1.365 55.064 54.000 -0.501 0.000 0.834 67 D CB -0.136 40.422 40.800 -0.404 0.000 0.955 67 D HN 0.289 nan 8.370 nan 0.000 0.465 68 G N -0.425 108.202 108.800 -0.288 0.000 2.408 68 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.217 68 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.217 68 G C 1.336 176.206 174.900 -0.050 0.000 1.150 68 G CA 0.130 45.149 45.100 -0.136 0.000 0.776 68 G HN 0.155 nan 8.290 nan 0.000 0.542 69 F N 1.384 121.080 119.950 -0.425 0.000 2.134 69 F HA 0.002 4.527 4.527 -0.003 0.000 0.299 69 F C 2.642 178.313 175.800 -0.214 0.000 1.097 69 F CA 1.036 58.676 58.000 -0.600 0.000 1.264 69 F CB -0.967 37.691 39.000 -0.571 0.000 1.001 69 F HN 0.137 nan 8.300 nan 0.000 0.479 70 R N 0.643 121.148 120.500 0.007 0.000 2.096 70 R HA -0.163 4.176 4.340 -0.003 0.000 0.240 70 R C 1.974 178.283 176.300 0.016 0.000 1.139 70 R CA 2.449 58.531 56.100 -0.029 0.000 0.952 70 R CB -1.304 28.898 30.300 -0.164 0.000 0.854 70 R HN 0.202 nan 8.270 nan 0.000 0.436 71 T N 0.274 114.829 114.554 0.001 0.000 2.746 71 T HA -0.086 4.263 4.350 -0.003 0.000 0.267 71 T C 1.812 176.557 174.700 0.076 0.000 1.039 71 T CA 1.582 63.696 62.100 0.024 0.000 1.142 71 T CB -0.544 68.327 68.868 0.005 0.000 0.866 71 T HN 0.467 nan 8.240 nan 0.000 0.444 72 A N 1.096 124.006 122.820 0.149 0.000 1.930 72 A HA 0.078 4.396 4.320 -0.003 0.000 0.217 72 A C 2.301 180.072 177.584 0.312 0.000 1.175 72 A CA 0.996 53.175 52.037 0.237 0.000 0.627 72 A CB -0.772 18.531 19.000 0.505 0.000 0.815 72 A HN 0.465 nan 8.150 nan 0.000 0.443 73 L N -0.018 121.409 121.223 0.340 0.000 2.017 73 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 73 L C 3.034 180.090 176.870 0.310 0.000 1.073 73 L CA 1.941 57.005 54.840 0.373 0.000 0.745 73 L CB -1.025 41.150 42.059 0.193 0.000 0.894 73 L HN 0.651 nan 8.230 nan 0.000 0.432 74 T N -4.004 110.649 114.554 0.165 0.000 2.915 74 T HA -0.200 4.149 4.350 -0.003 0.000 0.269 74 T C 1.492 176.230 174.700 0.064 0.000 1.071 74 T CA 1.321 63.485 62.100 0.106 0.000 1.132 74 T CB -0.311 68.592 68.868 0.059 0.000 0.878 74 T HN 0.262 nan 8.240 nan 0.000 0.479 75 D N 0.947 121.359 120.400 0.021 0.000 2.097 75 D HA -0.179 4.460 4.640 -0.003 0.000 0.195 75 D C 2.162 178.401 176.300 -0.102 0.000 0.989 75 D CA 1.202 55.155 54.000 -0.079 0.000 0.827 75 D CB -0.308 40.390 40.800 -0.170 0.000 0.966 75 D HN 0.491 nan 8.370 nan 0.000 0.456 76 H N -0.350 118.765 119.070 0.074 0.000 2.353 76 H HA -0.056 4.497 4.556 -0.004 0.000 0.300 76 H C 2.302 177.562 175.328 -0.113 0.000 1.090 76 H CA 1.525 57.572 56.048 -0.002 0.000 1.327 76 H CB -0.525 29.276 29.762 0.066 0.000 1.383 76 H HN 0.308 nan 8.280 nan 0.000 0.508 77 L N 0.292 121.552 121.223 0.061 0.000 2.201 77 L HA -0.035 4.303 4.340 -0.003 0.000 0.212 77 L C 1.575 178.434 176.870 -0.019 0.000 1.105 77 L CA 1.669 56.487 54.840 -0.036 0.000 0.775 77 L CB -0.406 41.697 42.059 0.073 0.000 0.913 77 L HN -0.159 nan 8.230 nan 0.000 0.440 78 D N 0.364 120.764 120.400 0.001 0.000 2.097 78 D HA -0.147 4.491 4.640 -0.003 0.000 0.195 78 D C 2.156 178.439 176.300 -0.029 0.000 0.989 78 D CA 1.988 55.982 54.000 -0.011 0.000 0.827 78 D CB -0.377 40.417 40.800 -0.011 0.000 0.966 78 D HN 0.432 nan 8.370 nan 0.000 0.456 79 T N 0.707 115.240 114.554 -0.036 0.000 2.746 79 T HA -0.122 4.227 4.350 -0.003 0.000 0.267 79 T C 2.119 176.778 174.700 -0.068 0.000 1.039 79 T CA 0.964 63.036 62.100 -0.047 0.000 1.142 79 T CB -0.135 68.713 68.868 -0.033 0.000 0.866 79 T HN 0.153 nan 8.240 nan 0.000 0.444 80 M N 0.789 120.342 119.600 -0.077 0.000 2.086 80 M HA -0.043 4.436 4.480 -0.003 0.000 0.261 80 M C 2.848 179.111 176.300 -0.062 0.000 1.067 80 M CA 1.600 56.846 55.300 -0.090 0.000 1.116 80 M CB -0.465 32.080 32.600 -0.091 0.000 1.348 80 M HN 0.308 nan 8.290 nan 0.000 0.407 81 A N 0.401 123.195 122.820 -0.044 0.000 1.902 81 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 81 A C 1.910 179.475 177.584 -0.033 0.000 1.181 81 A CA 1.734 53.755 52.037 -0.027 0.000 0.623 81 A CB -0.705 18.287 19.000 -0.014 0.000 0.818 81 A HN 0.541 nan 8.150 nan 0.000 0.443 82 E N -0.970 119.207 120.200 -0.038 0.000 2.110 82 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 82 E C 2.254 178.822 176.600 -0.053 0.000 0.988 82 E CA 1.164 57.540 56.400 -0.040 0.000 0.804 82 E CB -0.131 29.546 29.700 -0.038 0.000 0.745 82 E HN 0.458 nan 8.360 nan 0.000 0.458 83 R N 1.334 121.791 120.500 -0.070 0.000 2.081 83 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 83 R C 2.025 178.280 176.300 -0.075 0.000 1.131 83 R CA 1.595 57.642 56.100 -0.089 0.000 0.960 83 R CB -0.651 29.568 30.300 -0.134 0.000 0.856 83 R HN 0.152 nan 8.270 nan 0.000 0.436 84 A N -0.339 122.445 122.820 -0.060 0.000 1.908 84 A HA -0.111 4.208 4.320 -0.003 0.000 0.218 84 A C 2.299 179.861 177.584 -0.037 0.000 1.181 84 A CA 1.854 53.866 52.037 -0.042 0.000 0.627 84 A CB -0.722 18.264 19.000 -0.024 0.000 0.818 84 A HN 0.187 nan 8.150 nan 0.000 0.445 85 V N -0.236 119.657 119.914 -0.034 0.000 2.427 85 V HA -0.301 3.817 4.120 -0.003 0.000 0.248 85 V C 2.567 178.636 176.094 -0.041 0.000 1.051 85 V CA 2.148 64.430 62.300 -0.030 0.000 1.048 85 V CB -0.967 30.841 31.823 -0.023 0.000 0.666 85 V HN 0.636 nan 8.190 nan 0.000 0.456 86 Q N -0.249 119.521 119.800 -0.050 0.000 2.181 86 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 86 Q C 1.990 177.949 176.000 -0.070 0.000 0.980 86 Q CA 1.438 57.205 55.803 -0.060 0.000 0.862 86 Q CB -0.212 28.488 28.738 -0.064 0.000 0.905 86 Q HN 0.553 nan 8.270 nan 0.000 0.429 87 L N -1.202 119.983 121.223 -0.064 0.000 2.599 87 L HA 0.143 4.482 4.340 -0.003 0.000 0.230 87 L C 1.032 177.868 176.870 -0.057 0.000 1.141 87 L CA 0.411 55.213 54.840 -0.064 0.000 0.877 87 L CB 0.086 42.110 42.059 -0.057 0.000 1.009 87 L HN 0.435 nan 8.230 nan 0.000 0.447 88 G N -0.413 108.356 108.800 -0.051 0.000 2.159 88 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.227 88 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.227 88 G C 0.446 175.334 174.900 -0.020 0.000 0.986 88 G CA -0.287 44.790 45.100 -0.040 0.000 0.651 88 G HN 0.491 nan 8.290 nan 0.000 0.523 89 G N -1.172 107.616 108.800 -0.020 0.000 2.522 89 G HA2 0.640 4.598 3.960 -0.003 0.000 0.304 89 G HA3 0.640 4.598 3.960 -0.003 0.000 0.304 89 G C -0.236 174.660 174.900 -0.006 0.000 1.210 89 G CA -0.098 44.996 45.100 -0.010 0.000 0.960 89 G HN 0.896 nan 8.290 nan 0.000 0.497 90 V N 0.859 120.772 119.914 -0.001 0.000 2.347 90 V HA 0.549 4.668 4.120 -0.003 0.000 0.280 90 V C 0.734 176.830 176.094 0.003 0.000 1.021 90 V CA -0.756 61.545 62.300 0.002 0.000 0.847 90 V CB 0.842 32.669 31.823 0.006 0.000 0.990 90 V HN 0.991 nan 8.190 nan 0.000 0.444 91 A N 6.784 129.605 122.820 0.001 0.000 2.409 91 A HA 0.676 4.994 4.320 -0.003 0.000 0.262 91 A C -0.393 177.197 177.584 0.009 0.000 1.113 91 A CA -0.152 51.887 52.037 0.003 0.000 0.790 91 A CB 0.020 19.020 19.000 -0.001 0.000 1.046 91 A HN 0.821 nan 8.150 nan 0.000 0.496 92 L N 2.936 124.167 121.223 0.013 0.000 2.298 92 L HA 0.618 4.956 4.340 -0.003 0.000 0.284 92 L C 0.885 177.768 176.870 0.022 0.000 1.013 92 L CA -0.116 54.734 54.840 0.017 0.000 0.824 92 L CB 1.849 43.918 42.059 0.018 0.000 1.221 92 L HN 0.868 nan 8.230 nan 0.000 0.418 93 G N 0.716 109.530 108.800 0.023 0.000 4.908 93 G HA2 0.130 4.088 3.960 -0.003 0.000 0.267 93 G HA3 0.130 4.088 3.960 -0.003 0.000 0.267 93 G C 0.143 175.060 174.900 0.029 0.000 0.958 93 G CA -0.047 45.070 45.100 0.028 0.000 0.743 93 G HN 0.503 nan 8.290 nan 0.000 0.410 94 T N -2.882 111.687 114.554 0.026 0.000 2.899 94 T HA 0.391 4.739 4.350 -0.003 0.000 0.284 94 T C 1.590 176.308 174.700 0.029 0.000 1.004 94 T CA 0.340 62.456 62.100 0.026 0.000 1.043 94 T CB 1.691 70.573 68.868 0.023 0.000 1.013 94 T HN -0.133 nan 8.240 nan 0.000 0.518 95 T N 1.622 116.195 114.554 0.031 0.000 2.721 95 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 95 T C 1.975 176.693 174.700 0.030 0.000 1.038 95 T CA 1.892 64.012 62.100 0.033 0.000 1.145 95 T CB -0.366 68.523 68.868 0.035 0.000 0.858 95 T HN 0.658 nan 8.240 nan 0.000 0.459 96 Q N 0.154 119.970 119.800 0.027 0.000 2.119 96 Q HA 0.023 4.361 4.340 -0.003 0.000 0.201 96 Q C 2.520 178.534 176.000 0.023 0.000 0.972 96 Q CA 0.828 56.646 55.803 0.024 0.000 0.847 96 Q CB -0.524 28.227 28.738 0.021 0.000 0.903 96 Q HN 0.351 nan 8.270 nan 0.000 0.433 97 V N 0.473 120.401 119.914 0.023 0.000 2.307 97 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 97 V C 1.974 178.083 176.094 0.025 0.000 1.045 97 V CA 1.218 63.531 62.300 0.023 0.000 1.024 97 V CB -0.511 31.325 31.823 0.022 0.000 0.651 97 V HN 0.344 nan 8.190 nan 0.000 0.449 98 I N 1.101 121.688 120.570 0.028 0.000 2.118 98 I HA -0.282 3.887 4.170 -0.003 0.000 0.241 98 I C 2.384 178.518 176.117 0.029 0.000 1.070 98 I CA 2.306 63.624 61.300 0.030 0.000 1.327 98 I CB -1.800 36.220 38.000 0.034 0.000 1.034 98 I HN 0.446 nan 8.210 nan 0.000 0.405 99 N N 0.636 119.354 118.700 0.030 0.000 2.166 99 N HA -0.195 4.543 4.740 -0.003 0.000 0.186 99 N C 2.005 177.531 175.510 0.026 0.000 1.019 99 N CA 1.742 54.810 53.050 0.030 0.000 0.856 99 N CB -0.086 38.419 38.487 0.031 0.000 0.993 99 N HN 0.285 nan 8.380 nan 0.000 0.426 100 S N -1.015 114.699 115.700 0.023 0.000 2.414 100 S HA 0.064 4.532 4.470 -0.003 0.000 0.227 100 S C 1.363 175.974 174.600 0.018 0.000 1.022 100 S CA 0.713 58.925 58.200 0.020 0.000 0.958 100 S CB -0.030 63.181 63.200 0.018 0.000 0.797 100 S HN 0.230 nan 8.310 nan 0.000 0.493 101 K N 0.768 121.179 120.400 0.019 0.000 2.412 101 K HA 0.176 4.494 4.320 -0.003 0.000 0.202 101 K C 0.551 177.161 176.600 0.017 0.000 1.102 101 K CA 0.066 56.363 56.287 0.017 0.000 1.027 101 K CB 0.094 32.605 32.500 0.018 0.000 0.931 101 K HN 0.327 nan 8.250 nan 0.000 0.557 102 T N 3.936 118.502 114.554 0.020 0.000 2.928 102 T HA 0.070 4.418 4.350 -0.003 0.000 0.305 102 T C -1.602 173.106 174.700 0.014 0.000 1.035 102 T CA -0.985 61.126 62.100 0.018 0.000 1.145 102 T CB 0.807 69.688 68.868 0.022 0.000 0.963 102 T HN 0.000 nan 8.240 nan 0.000 0.545 103 P HA 0.197 nan 4.420 nan 0.000 0.249 103 P C -0.075 177.229 177.300 0.006 0.000 1.229 103 P CA 0.159 63.261 63.100 0.004 0.000 0.788 103 P CB 0.158 31.855 31.700 -0.005 0.000 1.072 104 L N 0.616 121.846 121.223 0.011 0.000 2.292 104 L HA 0.319 4.658 4.340 -0.003 0.000 0.284 104 L C 0.939 177.832 176.870 0.038 0.000 1.065 104 L CA -0.959 53.894 54.840 0.022 0.000 0.806 104 L CB 1.030 43.100 42.059 0.018 0.000 1.175 104 L HN -0.139 nan 8.230 nan 0.000 0.431 105 K N 2.348 122.773 120.400 0.041 0.000 2.448 105 K HA 0.024 4.343 4.320 -0.003 0.000 0.278 105 K C 0.284 176.922 176.600 0.064 0.000 1.009 105 K CA -0.145 56.165 56.287 0.038 0.000 0.995 105 K CB 0.789 33.303 32.500 0.022 0.000 0.917 105 K HN 0.583 nan 8.250 nan 0.000 0.481 106 S N 3.618 119.351 115.700 0.055 0.000 2.593 106 S HA -0.133 4.335 4.470 -0.003 0.000 0.300 106 S C -0.651 174.006 174.600 0.094 0.000 1.267 106 S CA -0.224 58.023 58.200 0.079 0.000 1.065 106 S CB -0.047 63.185 63.200 0.053 0.000 0.807 106 S HN 0.469 nan 8.310 nan 0.000 0.499 107 Y N 7.239 127.558 120.300 0.031 0.000 2.359 107 Y HA 0.376 4.924 4.550 -0.003 0.000 0.330 107 Y C -1.704 174.213 175.900 0.029 0.000 1.143 107 Y CA -1.914 56.208 58.100 0.036 0.000 1.318 107 Y CB 0.610 39.104 38.460 0.057 0.000 1.234 107 Y HN 0.536 nan 8.280 nan 0.000 0.522 108 P HA 0.054 nan 4.420 nan 0.000 0.271 108 P C -0.060 177.205 177.300 -0.059 0.000 1.216 108 P CA 0.205 63.171 63.100 -0.224 0.000 0.771 108 P CB 1.154 32.651 31.700 -0.339 0.000 0.864 109 L N 1.720 122.949 121.223 0.010 0.000 2.592 109 L HA 0.055 4.393 4.340 -0.003 0.000 0.227 109 L C 0.926 177.799 176.870 0.003 0.000 1.127 109 L CA 0.581 55.464 54.840 0.071 0.000 0.884 109 L CB -0.318 41.794 42.059 0.088 0.000 1.065 109 L HN 0.400 nan 8.230 nan 0.000 0.457 110 D N 0.281 120.636 120.400 -0.076 0.000 2.571 110 D HA 0.133 4.771 4.640 -0.003 0.000 0.239 110 D C 0.305 176.477 176.300 -0.213 0.000 1.267 110 D CA -0.255 53.688 54.000 -0.095 0.000 0.823 110 D CB -0.234 40.550 40.800 -0.027 0.000 1.056 110 D HN 0.311 nan 8.370 nan 0.000 0.494 111 I N -2.936 117.421 120.570 -0.355 0.000 2.525 111 I HA 0.592 4.760 4.170 -0.003 0.000 0.301 111 I C -0.029 175.760 176.117 -0.546 0.000 0.992 111 I CA -0.816 60.237 61.300 -0.411 0.000 1.162 111 I CB 1.788 39.507 38.000 -0.467 0.000 1.332 111 I HN -0.261 nan 8.210 nan 0.000 0.458 112 H N 1.587 120.685 119.070 0.046 0.000 3.207 112 H HA 0.293 4.847 4.556 -0.003 0.000 0.237 112 H C -0.093 175.379 175.328 0.241 0.000 0.959 112 H CA -0.390 55.791 56.048 0.223 0.000 1.091 112 H CB 0.392 30.230 29.762 0.126 0.000 1.447 112 H HN 0.616 nan 8.280 nan 0.000 0.477 113 N N 1.128 119.963 118.700 0.226 0.000 2.492 113 N HA -0.009 4.729 4.740 -0.003 0.000 0.262 113 N C 0.923 176.580 175.510 0.245 0.000 1.202 113 N CA -0.163 52.998 53.050 0.185 0.000 0.926 113 N CB 2.011 40.557 38.487 0.098 0.000 1.078 113 N HN -0.056 nan 8.380 nan 0.000 0.454 114 V N 1.742 121.789 119.914 0.221 0.000 2.317 114 V HA -0.294 3.824 4.120 -0.003 0.000 0.251 114 V C 2.199 178.388 176.094 0.158 0.000 1.065 114 V CA 1.641 64.064 62.300 0.206 0.000 1.049 114 V CB -0.434 31.477 31.823 0.147 0.000 0.651 114 V HN 0.712 nan 8.190 nan 0.000 0.450 115 Q N -0.583 119.280 119.800 0.105 0.000 2.119 115 Q HA -0.182 4.156 4.340 -0.003 0.000 0.201 115 Q C 2.042 178.080 176.000 0.063 0.000 0.972 115 Q CA 1.483 57.328 55.803 0.070 0.000 0.847 115 Q CB -0.477 28.288 28.738 0.045 0.000 0.903 115 Q HN 0.661 nan 8.270 nan 0.000 0.433 116 D N -0.440 119.988 120.400 0.047 0.000 2.117 116 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 116 D C 1.813 178.096 176.300 -0.028 0.000 0.982 116 D CA 1.041 55.024 54.000 -0.029 0.000 0.828 116 D CB -0.245 40.495 40.800 -0.100 0.000 0.967 116 D HN 0.428 nan 8.370 nan 0.000 0.464 117 H N -0.002 119.116 119.070 0.080 0.000 2.389 117 H HA 0.083 4.637 4.556 -0.003 0.000 0.299 117 H C 2.200 177.609 175.328 0.135 0.000 1.081 117 H CA 0.583 56.724 56.048 0.155 0.000 1.345 117 H CB 0.013 29.879 29.762 0.174 0.000 1.393 117 H HN 0.026 nan 8.280 nan 0.000 0.520 118 L N 0.367 121.709 121.223 0.198 0.000 2.083 118 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 118 L C 2.105 179.034 176.870 0.099 0.000 1.083 118 L CA 1.388 56.296 54.840 0.114 0.000 0.752 118 L CB -0.195 41.903 42.059 0.065 0.000 0.899 118 L HN 0.265 nan 8.230 nan 0.000 0.433 119 K N -0.631 119.818 120.400 0.080 0.000 2.062 119 K HA -0.128 4.190 4.320 -0.003 0.000 0.205 119 K C 2.075 178.719 176.600 0.074 0.000 1.051 119 K CA 0.882 57.204 56.287 0.058 0.000 0.941 119 K CB 0.007 32.523 32.500 0.026 0.000 0.719 119 K HN 0.183 nan 8.250 nan 0.000 0.440 120 E N 1.062 121.309 120.200 0.078 0.000 2.072 120 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 120 E C 2.124 178.885 176.600 0.268 0.000 0.985 120 E CA 0.920 57.373 56.400 0.088 0.000 0.801 120 E CB -0.138 29.515 29.700 -0.080 0.000 0.750 120 E HN 0.284 nan 8.360 nan 0.000 0.452 121 L N 0.532 121.952 121.223 0.327 0.000 2.056 121 L HA -0.142 4.197 4.340 -0.003 0.000 0.207 121 L C 2.571 179.599 176.870 0.264 0.000 1.078 121 L CA 1.102 56.135 54.840 0.322 0.000 0.749 121 L CB -0.568 41.601 42.059 0.184 0.000 0.901 121 L HN 0.051 nan 8.230 nan 0.000 0.433 122 A N 0.082 122.995 122.820 0.155 0.000 1.883 122 A HA -0.263 4.056 4.320 -0.003 0.000 0.217 122 A C 1.936 179.613 177.584 0.155 0.000 1.186 122 A CA 2.165 54.281 52.037 0.132 0.000 0.624 122 A CB -0.599 18.455 19.000 0.090 0.000 0.822 122 A HN 0.371 nan 8.150 nan 0.000 0.444 123 D N -0.620 119.859 120.400 0.132 0.000 2.104 123 D HA -0.135 4.503 4.640 -0.003 0.000 0.194 123 D C 2.225 178.593 176.300 0.114 0.000 0.994 123 D CA 1.409 55.469 54.000 0.102 0.000 0.830 123 D CB -0.308 40.535 40.800 0.072 0.000 0.959 123 D HN 0.487 nan 8.370 nan 0.000 0.452 124 R N -0.822 119.776 120.500 0.163 0.000 2.093 124 R HA -0.035 4.303 4.340 -0.003 0.000 0.224 124 R C 2.349 178.693 176.300 0.074 0.000 1.101 124 R CA 0.448 56.620 56.100 0.119 0.000 0.979 124 R CB -0.298 30.093 30.300 0.153 0.000 0.877 124 R HN 0.225 nan 8.270 nan 0.000 0.441 125 Y N 0.775 121.079 120.300 0.007 0.000 2.256 125 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 125 Y C 2.426 178.301 175.900 -0.042 0.000 1.155 125 Y CA 1.452 59.533 58.100 -0.031 0.000 1.203 125 Y CB -0.306 38.160 38.460 0.010 0.000 0.980 125 Y HN 0.135 nan 8.280 nan 0.000 0.530 126 A N -0.943 121.958 122.820 0.136 0.000 1.929 126 A HA -0.094 4.224 4.320 -0.003 0.000 0.216 126 A C 2.399 179.988 177.584 0.008 0.000 1.176 126 A CA 1.509 53.584 52.037 0.064 0.000 0.628 126 A CB -1.082 17.959 19.000 0.068 0.000 0.816 126 A HN 0.222 nan 8.150 nan 0.000 0.444 127 V N -0.165 119.749 119.914 0.000 0.000 2.255 127 V HA -0.258 3.860 4.120 -0.003 0.000 0.247 127 V C 2.596 178.651 176.094 -0.064 0.000 1.051 127 V CA 2.212 64.496 62.300 -0.026 0.000 1.018 127 V CB -0.834 30.977 31.823 -0.020 0.000 0.641 127 V HN 0.380 nan 8.190 nan 0.000 0.445 128 V N 0.211 120.054 119.914 -0.118 0.000 2.343 128 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 128 V C 2.669 178.671 176.094 -0.154 0.000 1.051 128 V CA 1.964 64.153 62.300 -0.184 0.000 1.036 128 V CB -1.208 30.375 31.823 -0.400 0.000 0.654 128 V HN 0.558 nan 8.190 nan 0.000 0.451 129 A N 0.519 123.258 122.820 -0.134 0.000 1.877 129 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 129 A C 2.066 179.607 177.584 -0.071 0.000 1.186 129 A CA 2.011 53.989 52.037 -0.099 0.000 0.620 129 A CB -0.639 18.329 19.000 -0.054 0.000 0.822 129 A HN 0.575 nan 8.150 nan 0.000 0.443 130 N N -0.108 118.560 118.700 -0.054 0.000 2.270 130 N HA -0.111 4.627 4.740 -0.003 0.000 0.181 130 N C 1.355 176.829 175.510 -0.060 0.000 1.016 130 N CA 1.543 54.565 53.050 -0.046 0.000 0.870 130 N CB -0.387 38.082 38.487 -0.029 0.000 0.979 130 N HN 0.647 nan 8.380 nan 0.000 0.431 131 D N 0.106 120.465 120.400 -0.068 0.000 2.103 131 D HA -0.051 4.587 4.640 -0.003 0.000 0.199 131 D C 1.864 178.086 176.300 -0.130 0.000 0.978 131 D CA 0.382 54.331 54.000 -0.085 0.000 0.829 131 D CB 0.014 40.769 40.800 -0.074 0.000 0.981 131 D HN -0.078 nan 8.370 nan 0.000 0.464 132 V N 0.327 120.167 119.914 -0.122 0.000 2.490 132 V HA -0.159 3.959 4.120 -0.003 0.000 0.250 132 V C 2.387 178.377 176.094 -0.173 0.000 1.061 132 V CA 1.708 63.890 62.300 -0.196 0.000 1.064 132 V CB -0.411 31.391 31.823 -0.035 0.000 0.670 132 V HN 0.170 nan 8.190 nan 0.000 0.461 133 R N -0.083 120.354 120.500 -0.104 0.000 2.091 133 R HA -0.232 4.106 4.340 -0.003 0.000 0.238 133 R C 2.474 178.732 176.300 -0.071 0.000 1.136 133 R CA 2.273 58.329 56.100 -0.074 0.000 0.959 133 R CB -0.312 29.951 30.300 -0.061 0.000 0.856 133 R HN 0.556 nan 8.270 nan 0.000 0.437 134 K N -0.186 120.164 120.400 -0.083 0.000 2.057 134 K HA -0.095 4.224 4.320 -0.003 0.000 0.206 134 K C 1.888 178.436 176.600 -0.087 0.000 1.050 134 K CA 1.339 57.584 56.287 -0.071 0.000 0.935 134 K CB -0.141 32.319 32.500 -0.067 0.000 0.715 134 K HN 0.211 nan 8.250 nan 0.000 0.439 135 A N 1.505 124.218 122.820 -0.178 0.000 1.978 135 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 135 A C 2.012 179.584 177.584 -0.021 0.000 1.170 135 A CA 1.527 53.411 52.037 -0.255 0.000 0.636 135 A CB -0.659 17.873 19.000 -0.779 0.000 0.810 135 A HN 0.393 nan 8.150 nan 0.000 0.448 136 I N -0.469 120.123 120.570 0.037 0.000 2.151 136 I HA -0.267 3.901 4.170 -0.003 0.000 0.243 136 I C 2.540 178.724 176.117 0.111 0.000 1.080 136 I CA 1.456 62.855 61.300 0.165 0.000 1.339 136 I CB -0.512 37.535 38.000 0.079 0.000 1.039 136 I HN 0.413 nan 8.210 nan 0.000 0.409 137 G N -0.418 108.411 108.800 0.048 0.000 2.623 137 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.214 137 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.214 137 G C 1.437 176.357 174.900 0.033 0.000 1.138 137 G CA 0.013 45.131 45.100 0.030 0.000 0.794 137 G HN 0.390 nan 8.290 nan 0.000 0.535 138 E N 0.279 120.504 120.200 0.043 0.000 2.285 138 E HA 0.172 4.520 4.350 -0.003 0.000 0.194 138 E C 1.343 177.988 176.600 0.076 0.000 0.997 138 E CA 0.063 56.489 56.400 0.044 0.000 0.845 138 E CB 0.185 29.900 29.700 0.024 0.000 0.782 138 E HN 0.323 nan 8.360 nan 0.000 0.491 139 A N 1.813 124.709 122.820 0.126 0.000 2.376 139 A HA 0.073 4.391 4.320 -0.003 0.000 0.298 139 A C 0.755 178.363 177.584 0.040 0.000 1.271 139 A CA -0.177 51.927 52.037 0.112 0.000 0.926 139 A CB 0.199 19.296 19.000 0.161 0.000 1.141 139 A HN 0.033 nan 8.150 nan 0.000 0.539 140 K N 1.605 122.017 120.400 0.020 0.000 2.296 140 K HA -0.064 4.254 4.320 -0.003 0.000 0.200 140 K C -0.109 176.480 176.600 -0.017 0.000 1.048 140 K CA 0.490 56.778 56.287 0.001 0.000 0.966 140 K CB 0.037 32.537 32.500 0.000 0.000 0.754 140 K HN 0.806 nan 8.250 nan 0.000 0.466 141 D N 1.601 121.983 120.400 -0.031 0.000 2.339 141 D HA -0.003 4.635 4.640 -0.003 0.000 0.256 141 D C 0.501 176.760 176.300 -0.069 0.000 1.214 141 D CA 0.105 54.072 54.000 -0.056 0.000 0.877 141 D CB 1.028 41.783 40.800 -0.076 0.000 1.111 141 D HN -0.023 nan 8.370 nan 0.000 0.478 142 E N 2.063 122.229 120.200 -0.057 0.000 2.085 142 E HA -0.179 4.169 4.350 -0.003 0.000 0.194 142 E C 1.155 177.706 176.600 -0.081 0.000 0.994 142 E CA 1.276 57.642 56.400 -0.056 0.000 0.801 142 E CB 0.121 29.796 29.700 -0.042 0.000 0.743 142 E HN 0.549 nan 8.360 nan 0.000 0.453 143 D N -0.292 120.052 120.400 -0.093 0.000 2.123 143 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 143 D C 1.926 178.118 176.300 -0.180 0.000 0.992 143 D CA 1.518 55.450 54.000 -0.113 0.000 0.833 143 D CB -0.524 40.214 40.800 -0.103 0.000 0.954 143 D HN 0.154 nan 8.370 nan 0.000 0.455 144 T N 0.672 115.085 114.554 -0.236 0.000 2.777 144 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 144 T C 2.037 176.428 174.700 -0.515 0.000 1.040 144 T CA 1.453 63.284 62.100 -0.448 0.000 1.141 144 T CB -0.313 68.297 68.868 -0.429 0.000 0.868 144 T HN 0.198 nan 8.240 nan 0.000 0.444 145 A N 1.568 124.250 122.820 -0.231 0.000 1.940 145 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 145 A C 2.079 179.626 177.584 -0.061 0.000 1.176 145 A CA 2.187 54.180 52.037 -0.074 0.000 0.631 145 A CB -0.841 18.153 19.000 -0.011 0.000 0.814 145 A HN 0.550 nan 8.150 nan 0.000 0.446 146 D N -0.404 119.938 120.400 -0.096 0.000 2.117 146 D HA -0.097 4.541 4.640 -0.003 0.000 0.198 146 D C 1.717 177.976 176.300 -0.068 0.000 0.982 146 D CA 1.235 55.197 54.000 -0.064 0.000 0.828 146 D CB -0.206 40.557 40.800 -0.061 0.000 0.967 146 D HN 0.481 nan 8.370 nan 0.000 0.464 147 I N -0.255 120.226 120.570 -0.148 0.000 2.208 147 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 147 I C 1.679 177.771 176.117 -0.041 0.000 1.097 147 I CA 0.660 61.878 61.300 -0.137 0.000 1.363 147 I CB -0.273 37.560 38.000 -0.278 0.000 1.051 147 I HN 0.056 nan 8.210 nan 0.000 0.413 148 F N 0.824 120.721 119.950 -0.089 0.000 2.234 148 F HA -0.155 4.371 4.527 -0.003 0.000 0.299 148 F C 2.706 178.444 175.800 -0.103 0.000 1.087 148 F CA 1.197 59.133 58.000 -0.107 0.000 1.340 148 F CB -1.670 37.281 39.000 -0.082 0.000 1.031 148 F HN 0.039 nan 8.300 nan 0.000 0.500 149 T N -0.200 114.412 114.554 0.098 0.000 2.812 149 T HA -0.063 4.286 4.350 -0.003 0.000 0.264 149 T C 2.349 177.032 174.700 -0.029 0.000 1.042 149 T CA 1.177 63.289 62.100 0.021 0.000 1.140 149 T CB -0.558 68.314 68.868 0.007 0.000 0.870 149 T HN 0.236 nan 8.240 nan 0.000 0.445 150 A N 1.558 124.367 122.820 -0.018 0.000 1.902 150 A HA 0.132 4.450 4.320 -0.003 0.000 0.217 150 A C 2.619 180.082 177.584 -0.202 0.000 1.181 150 A CA 1.851 53.880 52.037 -0.012 0.000 0.623 150 A CB -1.071 17.987 19.000 0.097 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.914 121.703 122.820 -0.339 0.000 1.898 151 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 151 A C 2.487 179.881 177.584 -0.316 0.000 1.181 151 A CA 2.093 53.726 52.037 -0.674 0.000 0.620 151 A CB -0.950 17.857 19.000 -0.322 0.000 0.819 151 A HN 0.593 nan 8.150 nan 0.000 0.442 152 S N -0.569 115.041 115.700 -0.151 0.000 2.368 152 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 152 S C 2.180 176.670 174.600 -0.185 0.000 1.030 152 S CA 1.451 59.575 58.200 -0.126 0.000 0.999 152 S CB -0.362 62.794 63.200 -0.073 0.000 0.844 152 S HN 0.603 nan 8.310 nan 0.000 0.459 153 R N 0.526 120.918 120.500 -0.181 0.000 2.091 153 R HA -0.074 4.264 4.340 -0.003 0.000 0.238 153 R C 2.014 178.129 176.300 -0.309 0.000 1.136 153 R CA 1.731 57.717 56.100 -0.189 0.000 0.959 153 R CB -0.444 29.781 30.300 -0.126 0.000 0.856 153 R HN 0.420 nan 8.270 nan 0.000 0.437 154 D N 0.310 120.465 120.400 -0.409 0.000 2.117 154 D HA -0.106 4.533 4.640 -0.003 0.000 0.198 154 D C 1.931 177.554 176.300 -1.128 0.000 0.982 154 D CA 0.775 54.302 54.000 -0.788 0.000 0.828 154 D CB -0.040 40.403 40.800 -0.596 0.000 0.967 154 D HN 0.029 nan 8.370 nan 0.000 0.464 155 L N 1.077 121.919 121.223 -0.636 0.000 2.046 155 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 155 L C 1.747 178.462 176.870 -0.258 0.000 1.077 155 L CA 1.621 56.216 54.840 -0.410 0.000 0.747 155 L CB -0.882 41.027 42.059 -0.249 0.000 0.896 155 L HN 0.022 nan 8.230 nan 0.000 0.432 156 D N -0.406 119.859 120.400 -0.226 0.000 2.144 156 D HA -0.197 4.442 4.640 -0.003 0.000 0.199 156 D C 2.154 178.403 176.300 -0.085 0.000 0.984 156 D CA 0.979 54.907 54.000 -0.120 0.000 0.834 156 D CB 0.035 40.765 40.800 -0.117 0.000 0.955 156 D HN 0.258 nan 8.370 nan 0.000 0.465 157 K N -0.116 120.153 120.400 -0.217 0.000 2.026 157 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 157 K C 1.898 178.424 176.600 -0.124 0.000 1.048 157 K CA 0.958 57.168 56.287 -0.129 0.000 0.929 157 K CB -0.139 32.178 32.500 -0.304 0.000 0.713 157 K HN -0.030 nan 8.250 nan 0.000 0.439 158 F N 1.284 121.003 119.950 -0.384 0.000 2.171 158 F HA -0.141 4.385 4.527 -0.002 0.000 0.300 158 F C 2.165 177.802 175.800 -0.272 0.000 1.090 158 F CA 0.506 58.112 58.000 -0.657 0.000 1.293 158 F CB -1.145 37.225 39.000 -1.049 0.000 1.013 158 F HN 0.106 nan 8.300 nan 0.000 0.486 159 L N -0.559 120.724 121.223 0.100 0.000 2.046 159 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 159 L C 2.235 179.225 176.870 0.199 0.000 1.077 159 L CA 1.643 56.561 54.840 0.130 0.000 0.747 159 L CB -1.122 41.023 42.059 0.142 0.000 0.896 159 L HN 0.296 nan 8.230 nan 0.000 0.432 160 W N -0.572 120.756 121.300 0.047 0.000 2.381 160 W HA -0.208 4.451 4.660 -0.002 0.000 0.301 160 W C 2.054 178.737 176.519 0.273 0.000 1.205 160 W CA 1.226 58.637 57.345 0.110 0.000 1.285 160 W CB -0.589 28.909 29.460 0.063 0.000 1.133 160 W HN 0.140 nan 8.180 nan 0.000 0.521 161 F N 0.732 120.575 119.950 -0.178 0.000 2.171 161 F HA -0.130 4.395 4.527 -0.002 0.000 0.300 161 F C 2.286 177.995 175.800 -0.152 0.000 1.090 161 F CA 1.178 58.981 58.000 -0.328 0.000 1.293 161 F CB -1.282 37.722 39.000 0.008 0.000 1.013 161 F HN -0.107 nan 8.300 nan 0.000 0.486 162 I N -0.239 120.428 120.570 0.161 0.000 2.163 162 I HA -0.271 3.898 4.170 -0.003 0.000 0.240 162 I C 2.240 178.373 176.117 0.026 0.000 1.081 162 I CA 1.363 62.691 61.300 0.048 0.000 1.353 162 I CB -0.464 37.519 38.000 -0.030 0.000 1.054 162 I HN 0.087 nan 8.210 nan 0.000 0.407 163 E N 0.364 120.601 120.200 0.063 0.000 2.153 163 E HA -0.168 4.180 4.350 -0.003 0.000 0.194 163 E C 2.202 178.830 176.600 0.047 0.000 0.988 163 E CA 1.388 57.832 56.400 0.074 0.000 0.811 163 E CB -0.047 29.731 29.700 0.129 0.000 0.746 163 E HN 0.364 nan 8.360 nan 0.000 0.466 164 S N 0.869 116.568 115.700 -0.003 0.000 2.481 164 S HA -0.009 4.459 4.470 -0.003 0.000 0.231 164 S C 1.309 175.864 174.600 -0.074 0.000 0.996 164 S CA 0.352 58.523 58.200 -0.049 0.000 0.942 164 S CB 0.001 63.081 63.200 -0.200 0.000 0.768 164 S HN 0.258 nan 8.310 nan 0.000 0.520 165 N N 0.832 119.485 118.700 -0.078 0.000 2.336 165 N HA 0.217 4.955 4.740 -0.003 0.000 0.189 165 N C -0.089 175.405 175.510 -0.027 0.000 1.113 165 N CA 0.174 53.179 53.050 -0.074 0.000 0.858 165 N CB 0.332 38.760 38.487 -0.098 0.000 0.970 165 N HN 0.394 nan 8.380 nan 0.000 0.471 166 I N 1.853 122.421 120.570 -0.004 0.000 2.416 166 I HA 0.032 4.200 4.170 -0.003 0.000 0.288 166 I C 0.823 176.948 176.117 0.015 0.000 1.051 166 I CA -0.194 61.115 61.300 0.014 0.000 1.375 166 I CB 0.881 38.898 38.000 0.028 0.000 1.407 166 I HN -0.092 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.209 120.200 0.014 0.000 2.725 167 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440