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 1p5c_1_A DATA FIRST_RESID 13 DATA SEQUENCE LRLKIYKDTE GYYTIGIGHL LTKSPSLNAA KSELDKAIGR NTNGVITKDE DATA SEQUENCE AEKLFNQDVD AAVRGILRNA KLKPVYDSLD AVRRAALINM VFQMGETGVA DATA SEQUENCE GFTNSLRMLQ QKRWDEAAVN LAKSRWYNQT PNRAKRVITT FRTGTWDAYK DATA SEQUENCE NSGGAMNIFE MLRIDE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.826 176.870 -0.073 0.000 1.165 13 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 13 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 14 R N 1.465 121.922 120.500 -0.073 0.000 2.288 14 R HA 0.380 4.725 4.340 0.009 0.000 0.330 14 R C 0.952 177.294 176.300 0.069 0.000 1.069 14 R CA -0.304 55.776 56.100 -0.032 0.000 0.941 14 R CB 0.609 30.842 30.300 -0.111 0.000 0.998 14 R HN 0.486 nan 8.270 nan 0.000 0.452 15 L N 1.230 122.477 121.223 0.041 0.000 2.554 15 L HA 0.108 4.454 4.340 0.009 0.000 0.226 15 L C 0.983 177.894 176.870 0.069 0.000 1.137 15 L CA 0.693 55.562 54.840 0.049 0.000 0.863 15 L CB -0.113 41.959 42.059 0.022 0.000 0.985 15 L HN 0.357 nan 8.230 nan 0.000 0.451 16 K N 0.661 121.117 120.400 0.094 0.000 2.267 16 K HA 0.446 4.771 4.320 0.009 0.000 0.246 16 K C -0.267 176.441 176.600 0.181 0.000 0.954 16 K CA -0.807 55.540 56.287 0.101 0.000 0.824 16 K CB 1.927 34.470 32.500 0.072 0.000 1.167 16 K HN -0.162 nan 8.250 nan 0.000 0.431 17 I N 4.332 124.977 120.570 0.125 0.000 2.775 17 I HA -0.048 4.127 4.170 0.009 0.000 0.290 17 I C -0.275 175.988 176.117 0.244 0.000 1.203 17 I CA 0.463 61.839 61.300 0.127 0.000 1.433 17 I CB -0.118 37.876 38.000 -0.010 0.000 1.354 17 I HN 0.575 nan 8.210 nan 0.000 0.579 18 Y N 3.956 124.346 120.300 0.151 0.000 2.655 18 Y HA 0.630 5.185 4.550 0.009 0.000 0.336 18 Y C -1.289 174.733 175.900 0.203 0.000 1.154 18 Y CA -1.631 56.565 58.100 0.159 0.000 1.055 18 Y CB 0.911 39.427 38.460 0.095 0.000 1.295 18 Y HN 0.279 nan 8.280 nan 0.000 0.465 19 K N 2.015 122.533 120.400 0.196 0.000 2.130 19 K HA 0.261 4.587 4.320 0.009 0.000 0.268 19 K C -0.998 175.646 176.600 0.073 0.000 0.983 19 K CA -0.844 55.453 56.287 0.017 0.000 0.893 19 K CB 1.065 33.547 32.500 -0.030 0.000 1.066 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N -0.052 120.336 120.400 -0.019 0.000 2.411 20 D HA -0.058 4.587 4.640 0.009 0.000 0.251 20 D C 0.973 177.286 176.300 0.021 0.000 1.201 20 D CA -0.443 53.600 54.000 0.071 0.000 0.996 20 D CB 0.233 41.073 40.800 0.067 0.000 1.101 20 D HN 0.575 nan 8.370 nan 0.000 0.504 21 T N -3.312 111.265 114.554 0.039 0.000 3.052 21 T HA -0.148 4.208 4.350 0.009 0.000 0.270 21 T C 0.878 175.530 174.700 -0.079 0.000 1.147 21 T CA 1.048 63.144 62.100 -0.005 0.000 1.089 21 T CB -0.443 68.433 68.868 0.014 0.000 0.875 21 T HN 0.576 nan 8.240 nan 0.000 0.541 22 E N 0.086 120.191 120.200 -0.159 0.000 2.526 22 E HA 0.386 4.741 4.350 0.009 0.000 0.208 22 E C 1.417 177.697 176.600 -0.533 0.000 0.997 22 E CA 0.049 56.251 56.400 -0.331 0.000 0.961 22 E CB 0.419 29.884 29.700 -0.393 0.000 1.030 22 E HN 0.585 nan 8.360 nan 0.000 0.483 23 G N 1.088 109.668 108.800 -0.367 0.000 2.175 23 G HA2 -0.263 3.703 3.960 0.009 0.000 0.244 23 G HA3 -0.263 3.703 3.960 0.009 0.000 0.244 23 G C -0.294 174.380 174.900 -0.376 0.000 0.982 23 G CA -0.212 44.675 45.100 -0.355 0.000 0.641 23 G HN 0.159 nan 8.290 nan 0.000 0.527 24 Y N 0.475 120.653 120.300 -0.202 0.000 2.316 24 Y HA 0.595 5.150 4.550 0.008 0.000 0.331 24 Y C 0.886 176.636 175.900 -0.249 0.000 1.083 24 Y CA -1.862 56.094 58.100 -0.239 0.000 1.206 24 Y CB 0.171 38.555 38.460 -0.127 0.000 1.195 24 Y HN 0.168 nan 8.280 nan 0.000 0.497 25 Y N 1.743 122.092 120.300 0.082 0.000 2.712 25 Y HA 0.209 4.764 4.550 0.008 0.000 0.333 25 Y C 0.838 176.662 175.900 -0.127 0.000 1.225 25 Y CA 0.208 58.282 58.100 -0.043 0.000 1.499 25 Y CB 0.157 38.607 38.460 -0.017 0.000 1.288 25 Y HN 0.554 nan 8.280 nan 0.000 0.575 26 T N 3.869 118.356 114.554 -0.112 0.000 2.762 26 T HA 0.720 5.075 4.350 0.009 0.000 0.301 26 T C -1.306 173.188 174.700 -0.345 0.000 1.299 26 T CA -0.722 61.198 62.100 -0.299 0.000 1.005 26 T CB 2.079 70.625 68.868 -0.537 0.000 1.377 26 T HN 0.518 nan 8.240 nan 0.000 0.504 27 I N -0.719 119.802 120.570 -0.081 0.000 3.021 27 I HA 0.532 4.708 4.170 0.009 0.000 0.305 27 I C 0.433 176.746 176.117 0.327 0.000 1.434 27 I CA 0.358 61.781 61.300 0.206 0.000 0.969 27 I CB 1.544 39.639 38.000 0.158 0.000 1.328 27 I HN 0.978 nan 8.210 nan 0.000 0.486 28 G N 3.956 112.934 108.800 0.296 0.000 2.566 28 G HA2 -0.290 3.675 3.960 0.009 0.000 0.280 28 G HA3 -0.290 3.675 3.960 0.009 0.000 0.280 28 G C -0.314 174.686 174.900 0.167 0.000 1.225 28 G CA 0.344 45.548 45.100 0.172 0.000 0.966 28 G HN 0.698 nan 8.290 nan 0.000 0.560 29 I N 2.692 123.286 120.570 0.040 0.000 2.224 29 I HA 0.467 4.643 4.170 0.009 0.000 0.293 29 I C 1.451 177.699 176.117 0.218 0.000 1.155 29 I CA 1.363 62.616 61.300 -0.079 0.000 1.297 29 I CB 0.325 37.862 38.000 -0.772 0.000 1.487 29 I HN 1.798 nan 8.210 nan 0.000 0.564 30 G N 3.409 112.408 108.800 0.330 0.000 2.283 30 G HA2 -0.357 3.608 3.960 0.009 0.000 0.280 30 G HA3 -0.357 3.608 3.960 0.009 0.000 0.280 30 G C 0.228 175.335 174.900 0.345 0.000 1.029 30 G CA 0.070 45.396 45.100 0.377 0.000 0.840 30 G HN 0.730 nan 8.290 nan 0.000 0.505 31 H N -0.499 118.697 119.070 0.210 0.000 2.846 31 H HA 0.538 5.099 4.556 0.009 0.000 0.278 31 H C 0.649 176.008 175.328 0.051 0.000 1.117 31 H CA -0.825 55.304 56.048 0.135 0.000 1.406 31 H CB 0.447 30.293 29.762 0.140 0.000 1.445 31 H HN 0.372 nan 8.280 nan 0.000 0.469 32 L N 5.380 126.416 121.223 -0.311 0.000 2.453 32 L HA 0.066 4.411 4.340 0.009 0.000 0.272 32 L C -0.109 176.601 176.870 -0.265 0.000 1.182 32 L CA 0.436 55.141 54.840 -0.225 0.000 0.858 32 L CB 0.371 42.323 42.059 -0.179 0.000 1.120 32 L HN 0.849 nan 8.230 nan 0.000 0.474 33 L N 2.587 123.751 121.223 -0.098 0.000 2.347 33 L HA 0.288 4.633 4.340 0.009 0.000 0.196 33 L C 0.757 177.600 176.870 -0.044 0.000 1.072 33 L CA 0.667 55.488 54.840 -0.033 0.000 0.817 33 L CB 0.074 42.160 42.059 0.045 0.000 1.029 33 L HN 0.778 nan 8.230 nan 0.000 0.478 34 T N -1.896 112.639 114.554 -0.032 0.000 2.830 34 T HA 0.230 4.585 4.350 0.009 0.000 0.322 34 T C -0.427 174.172 174.700 -0.169 0.000 1.501 34 T CA -0.599 61.457 62.100 -0.074 0.000 1.036 34 T CB 1.812 70.688 68.868 0.013 0.000 1.379 34 T HN -0.025 nan 8.240 nan 0.000 0.493 35 K N 0.815 121.032 120.400 -0.304 0.000 2.367 35 K HA 0.288 4.613 4.320 0.009 0.000 0.194 35 K C 0.382 176.922 176.600 -0.100 0.000 1.027 35 K CA -0.067 55.884 56.287 -0.561 0.000 1.075 35 K CB 0.384 32.460 32.500 -0.707 0.000 0.845 35 K HN 0.413 nan 8.250 nan 0.000 0.529 36 S N 3.053 118.741 115.700 -0.021 0.000 2.549 36 S HA 0.074 4.549 4.470 0.009 0.000 0.279 36 S C -2.036 172.636 174.600 0.120 0.000 1.321 36 S CA -0.893 57.339 58.200 0.054 0.000 1.054 36 S CB 0.698 63.929 63.200 0.052 0.000 0.899 36 S HN 0.148 nan 8.310 nan 0.000 0.497 37 P HA 0.140 nan 4.420 nan 0.000 0.225 37 P C -0.765 176.656 177.300 0.202 0.000 1.768 37 P CA 0.036 63.197 63.100 0.102 0.000 0.943 37 P CB -0.255 31.479 31.700 0.057 0.000 1.936 38 S N 1.207 117.102 115.700 0.327 0.000 2.668 38 S HA 0.252 4.727 4.470 0.009 0.000 0.277 38 S C 0.443 175.139 174.600 0.160 0.000 1.170 38 S CA -0.652 57.687 58.200 0.231 0.000 0.994 38 S CB 1.128 64.395 63.200 0.111 0.000 1.051 38 S HN 0.008 nan 8.310 nan 0.000 0.484 39 L N 5.300 126.493 121.223 -0.051 0.000 2.156 39 L HA 0.167 4.513 4.340 0.009 0.000 0.208 39 L C 1.826 178.570 176.870 -0.211 0.000 1.095 39 L CA 1.805 56.391 54.840 -0.423 0.000 0.770 39 L CB -0.748 41.106 42.059 -0.343 0.000 0.914 39 L HN 0.725 nan 8.230 nan 0.000 0.439 40 N N 0.346 118.995 118.700 -0.085 0.000 2.084 40 N HA -0.158 4.587 4.740 0.009 0.000 0.190 40 N C 1.828 177.316 175.510 -0.036 0.000 1.030 40 N CA 1.671 54.691 53.050 -0.049 0.000 0.849 40 N CB -0.463 38.013 38.487 -0.018 0.000 1.012 40 N HN 0.486 nan 8.380 nan 0.000 0.423 41 A N 1.022 123.836 122.820 -0.011 0.000 1.930 41 A HA 0.111 4.436 4.320 0.009 0.000 0.217 41 A C 2.393 179.976 177.584 -0.002 0.000 1.175 41 A CA 1.729 53.770 52.037 0.006 0.000 0.627 41 A CB -0.724 18.296 19.000 0.033 0.000 0.815 41 A HN 0.320 nan 8.150 nan 0.000 0.443 42 A N 0.072 122.879 122.820 -0.022 0.000 1.877 42 A HA -0.172 4.153 4.320 0.009 0.000 0.216 42 A C 2.115 179.666 177.584 -0.056 0.000 1.186 42 A CA 1.817 53.831 52.037 -0.038 0.000 0.620 42 A CB -0.439 18.454 19.000 -0.179 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.443 43 K N -0.125 120.222 120.400 -0.088 0.000 2.097 43 K HA -0.062 4.263 4.320 0.009 0.000 0.205 43 K C 2.337 178.922 176.600 -0.025 0.000 1.050 43 K CA 1.426 57.678 56.287 -0.058 0.000 0.938 43 K CB -0.191 32.269 32.500 -0.067 0.000 0.718 43 K HN 0.420 nan 8.250 nan 0.000 0.442 44 S N 1.161 116.849 115.700 -0.021 0.000 2.368 44 S HA -0.105 4.370 4.470 0.009 0.000 0.224 44 S C 1.719 176.320 174.600 0.002 0.000 1.029 44 S CA 1.066 59.261 58.200 -0.008 0.000 0.988 44 S CB -0.081 63.115 63.200 -0.007 0.000 0.838 44 S HN 0.260 nan 8.310 nan 0.000 0.462 45 E N 0.992 121.196 120.200 0.007 0.000 2.106 45 E HA -0.064 4.291 4.350 0.009 0.000 0.192 45 E C 2.103 178.726 176.600 0.037 0.000 0.984 45 E CA 0.508 56.921 56.400 0.020 0.000 0.806 45 E CB -0.456 29.256 29.700 0.020 0.000 0.750 45 E HN 0.345 nan 8.360 nan 0.000 0.458 46 L N 1.977 123.219 121.223 0.032 0.000 2.017 46 L HA -0.173 4.172 4.340 0.009 0.000 0.208 46 L C 1.534 178.419 176.870 0.025 0.000 1.073 46 L CA 1.894 56.758 54.840 0.041 0.000 0.745 46 L CB -0.482 41.593 42.059 0.027 0.000 0.894 46 L HN -0.074 nan 8.230 nan 0.000 0.432 47 D N -0.164 120.243 120.400 0.012 0.000 2.123 47 D HA -0.208 4.438 4.640 0.009 0.000 0.196 47 D C 2.088 178.394 176.300 0.010 0.000 0.992 47 D CA 1.466 55.470 54.000 0.007 0.000 0.833 47 D CB -0.099 40.702 40.800 0.002 0.000 0.954 47 D HN 0.450 nan 8.370 nan 0.000 0.455 48 K N 0.868 121.277 120.400 0.014 0.000 2.026 48 K HA -0.064 4.262 4.320 0.009 0.000 0.208 48 K C 2.241 178.851 176.600 0.017 0.000 1.048 48 K CA 1.238 57.534 56.287 0.014 0.000 0.929 48 K CB -0.136 32.374 32.500 0.017 0.000 0.713 48 K HN 0.028 nan 8.250 nan 0.000 0.439 49 A N 1.344 124.181 122.820 0.027 0.000 1.933 49 A HA -0.144 4.181 4.320 0.009 0.000 0.218 49 A C 2.045 179.627 177.584 -0.003 0.000 1.175 49 A CA 1.305 53.355 52.037 0.021 0.000 0.628 49 A CB -0.349 18.677 19.000 0.043 0.000 0.814 49 A HN 0.112 nan 8.150 nan 0.000 0.444 50 I N -1.567 119.003 120.570 -0.001 0.000 2.480 50 I HA 0.090 4.265 4.170 0.009 0.000 0.251 50 I C 1.771 177.887 176.117 -0.002 0.000 1.124 50 I CA 1.498 62.795 61.300 -0.006 0.000 1.444 50 I CB -1.553 36.446 38.000 -0.002 0.000 1.098 50 I HN 0.555 nan 8.210 nan 0.000 0.428 51 G N 2.667 111.467 108.800 0.001 0.000 2.164 51 G HA2 -0.208 3.758 3.960 0.009 0.000 0.212 51 G HA3 -0.208 3.758 3.960 0.009 0.000 0.212 51 G C 0.258 175.158 174.900 0.000 0.000 1.031 51 G CA 0.227 45.327 45.100 0.001 0.000 0.730 51 G HN 0.643 nan 8.290 nan 0.000 0.501 52 R N -2.031 118.469 120.500 0.001 0.000 2.828 52 R HA 0.274 4.620 4.340 0.009 0.000 0.280 52 R C -1.122 175.178 176.300 -0.000 0.000 1.020 52 R CA -0.821 55.279 56.100 -0.000 0.000 0.855 52 R CB -0.006 30.294 30.300 -0.000 0.000 1.278 52 R HN 0.072 nan 8.270 nan 0.000 0.495 53 N N 0.870 119.570 118.700 -0.001 0.000 2.400 53 N HA 0.017 4.762 4.740 0.009 0.000 0.267 53 N C 0.622 176.130 175.510 -0.003 0.000 1.208 53 N CA 0.398 53.446 53.050 -0.003 0.000 0.951 53 N CB 1.296 39.781 38.487 -0.003 0.000 1.227 53 N HN 0.701 nan 8.380 nan 0.000 0.488 54 T N -0.286 114.267 114.554 -0.002 0.000 3.057 54 T HA -0.015 4.340 4.350 0.009 0.000 0.254 54 T C 1.085 175.783 174.700 -0.004 0.000 1.094 54 T CA -0.086 62.014 62.100 -0.001 0.000 1.088 54 T CB -0.066 68.804 68.868 0.002 0.000 0.934 54 T HN 0.518 nan 8.240 nan 0.000 0.497 55 N N 1.297 119.991 118.700 -0.010 0.000 2.678 55 N HA -0.202 4.543 4.740 0.009 0.000 0.249 55 N C 0.970 176.469 175.510 -0.018 0.000 1.119 55 N CA 1.543 54.584 53.050 -0.015 0.000 0.718 55 N CB -1.633 36.848 38.487 -0.011 0.000 1.060 55 N HN 1.226 nan 8.380 nan 0.000 0.552 56 G N -3.223 105.567 108.800 -0.016 0.000 2.141 56 G HA2 -0.204 3.761 3.960 0.009 0.000 0.242 56 G HA3 -0.204 3.761 3.960 0.009 0.000 0.242 56 G C -0.180 174.725 174.900 0.008 0.000 0.982 56 G CA 0.282 45.373 45.100 -0.015 0.000 0.662 56 G HN 0.857 nan 8.290 nan 0.000 0.527 57 V N 2.019 121.939 119.914 0.010 0.000 2.656 57 V HA 0.803 4.929 4.120 0.009 0.000 0.307 57 V C 0.468 176.572 176.094 0.017 0.000 1.051 57 V CA -0.430 61.881 62.300 0.018 0.000 0.893 57 V CB 1.924 33.755 31.823 0.012 0.000 0.999 57 V HN 0.715 nan 8.190 nan 0.000 0.426 58 I N 0.923 121.507 120.570 0.023 0.000 3.145 58 I HA 0.843 5.019 4.170 0.009 0.000 0.313 58 I C 0.198 176.324 176.117 0.014 0.000 1.122 58 I CA -0.648 60.662 61.300 0.017 0.000 0.987 58 I CB 2.556 40.569 38.000 0.021 0.000 1.236 58 I HN 0.644 nan 8.210 nan 0.000 0.453 59 T N -1.002 113.557 114.554 0.009 0.000 2.847 59 T HA 0.258 4.613 4.350 0.009 0.000 0.279 59 T C 0.812 175.515 174.700 0.006 0.000 0.984 59 T CA -0.491 61.612 62.100 0.005 0.000 0.988 59 T CB 1.714 70.583 68.868 0.001 0.000 1.040 59 T HN 0.915 nan 8.240 nan 0.000 0.528 60 K N 0.134 120.535 120.400 0.001 0.000 2.147 60 K HA -0.167 4.158 4.320 0.009 0.000 0.205 60 K C 1.219 177.821 176.600 0.003 0.000 1.049 60 K CA 1.825 58.112 56.287 -0.001 0.000 0.936 60 K CB -0.348 32.148 32.500 -0.007 0.000 0.722 60 K HN 0.640 nan 8.250 nan 0.000 0.446 61 D N 0.507 120.907 120.400 0.001 0.000 2.123 61 D HA -0.106 4.540 4.640 0.009 0.000 0.200 61 D C 1.595 177.900 176.300 0.007 0.000 0.976 61 D CA 1.157 55.158 54.000 0.001 0.000 0.831 61 D CB 0.128 40.926 40.800 -0.004 0.000 0.974 61 D HN 0.346 nan 8.370 nan 0.000 0.469 62 E N 0.555 120.759 120.200 0.006 0.000 2.047 62 E HA -0.109 4.247 4.350 0.009 0.000 0.191 62 E C 2.144 178.752 176.600 0.013 0.000 0.987 62 E CA 0.947 57.350 56.400 0.005 0.000 0.799 62 E CB -0.121 29.581 29.700 0.002 0.000 0.752 62 E HN 0.215 nan 8.360 nan 0.000 0.449 63 A N 1.677 124.511 122.820 0.022 0.000 1.940 63 A HA -0.251 4.074 4.320 0.009 0.000 0.219 63 A C 1.937 179.570 177.584 0.081 0.000 1.176 63 A CA 1.535 53.596 52.037 0.039 0.000 0.631 63 A CB -0.434 18.584 19.000 0.030 0.000 0.814 63 A HN 0.180 nan 8.150 nan 0.000 0.446 64 E N -0.242 120.005 120.200 0.077 0.000 2.106 64 E HA -0.172 4.184 4.350 0.009 0.000 0.192 64 E C 2.025 178.706 176.600 0.135 0.000 0.984 64 E CA 1.194 57.675 56.400 0.134 0.000 0.806 64 E CB -0.138 29.600 29.700 0.063 0.000 0.750 64 E HN 0.598 nan 8.360 nan 0.000 0.458 65 K N 0.693 121.133 120.400 0.067 0.000 2.026 65 K HA -0.098 4.227 4.320 0.009 0.000 0.208 65 K C 2.243 178.878 176.600 0.059 0.000 1.048 65 K CA 0.864 57.177 56.287 0.043 0.000 0.929 65 K CB -0.107 32.400 32.500 0.012 0.000 0.713 65 K HN 0.095 nan 8.250 nan 0.000 0.439 66 L N 0.093 121.339 121.223 0.038 0.000 2.012 66 L HA -0.215 4.131 4.340 0.009 0.000 0.210 66 L C 2.429 179.399 176.870 0.167 0.000 1.073 66 L CA 1.065 55.888 54.840 -0.028 0.000 0.748 66 L CB -0.447 41.486 42.059 -0.209 0.000 0.891 66 L HN 0.142 nan 8.230 nan 0.000 0.431 67 F N 1.659 121.661 119.950 0.087 0.000 2.046 67 F HA -0.261 4.271 4.527 0.008 0.000 0.297 67 F C 2.523 178.475 175.800 0.252 0.000 1.123 67 F CA 1.660 59.790 58.000 0.217 0.000 1.199 67 F CB -0.718 38.389 39.000 0.178 0.000 0.972 67 F HN 0.149 nan 8.300 nan 0.000 0.474 68 N N 0.458 119.240 118.700 0.135 0.000 2.192 68 N HA -0.219 4.526 4.740 0.009 0.000 0.188 68 N C 1.773 177.327 175.510 0.074 0.000 1.013 68 N CA 1.666 54.744 53.050 0.047 0.000 0.863 68 N CB -0.509 37.987 38.487 0.014 0.000 0.990 68 N HN 0.563 nan 8.380 nan 0.000 0.430 69 Q N 0.296 120.148 119.800 0.086 0.000 2.123 69 Q HA -0.063 4.282 4.340 0.009 0.000 0.199 69 Q C 1.123 177.176 176.000 0.089 0.000 0.966 69 Q CA 0.924 56.769 55.803 0.070 0.000 0.845 69 Q CB 0.083 28.851 28.738 0.049 0.000 0.907 69 Q HN 0.293 nan 8.270 nan 0.000 0.439 70 D N -0.078 120.416 120.400 0.156 0.000 2.144 70 D HA -0.106 4.539 4.640 0.009 0.000 0.200 70 D C 1.913 178.312 176.300 0.164 0.000 0.978 70 D CA 0.829 54.913 54.000 0.139 0.000 0.833 70 D CB -0.009 40.948 40.800 0.262 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.265 121.302 119.914 0.204 0.000 2.358 71 V HA -0.197 3.928 4.120 0.009 0.000 0.246 71 V C 1.751 177.881 176.094 0.060 0.000 1.047 71 V CA 1.585 63.962 62.300 0.129 0.000 1.035 71 V CB -0.399 31.358 31.823 -0.109 0.000 0.658 71 V HN 0.017 nan 8.190 nan 0.000 0.452 72 D N 0.597 121.029 120.400 0.053 0.000 2.149 72 D HA -0.143 4.502 4.640 0.009 0.000 0.198 72 D C 2.172 178.477 176.300 0.009 0.000 0.990 72 D CA 1.634 55.653 54.000 0.032 0.000 0.839 72 D CB -0.311 40.512 40.800 0.039 0.000 0.948 72 D HN 0.440 nan 8.370 nan 0.000 0.460 73 A N 0.614 123.439 122.820 0.009 0.000 1.898 73 A HA 0.041 4.367 4.320 0.009 0.000 0.216 73 A C 2.270 179.833 177.584 -0.034 0.000 1.181 73 A CA 1.905 53.931 52.037 -0.018 0.000 0.620 73 A CB -0.741 18.242 19.000 -0.028 0.000 0.819 73 A HN 0.223 nan 8.150 nan 0.000 0.442 74 A N 0.035 122.844 122.820 -0.019 0.000 1.933 74 A HA -0.006 4.319 4.320 0.009 0.000 0.218 74 A C 2.360 179.911 177.584 -0.056 0.000 1.175 74 A CA 2.160 54.188 52.037 -0.014 0.000 0.628 74 A CB -1.210 17.837 19.000 0.078 0.000 0.814 74 A HN 1.200 nan 8.150 nan 0.000 0.444 75 V N -1.690 118.184 119.914 -0.066 0.000 2.358 75 V HA -0.199 3.926 4.120 0.009 0.000 0.246 75 V C 2.172 178.168 176.094 -0.162 0.000 1.047 75 V CA 1.988 64.195 62.300 -0.155 0.000 1.035 75 V CB -0.933 30.829 31.823 -0.102 0.000 0.658 75 V HN 0.524 nan 8.190 nan 0.000 0.452 76 R N 1.049 121.495 120.500 -0.090 0.000 2.096 76 R HA -0.027 4.319 4.340 0.009 0.000 0.235 76 R C 2.533 178.786 176.300 -0.078 0.000 1.127 76 R CA 1.527 57.583 56.100 -0.073 0.000 0.968 76 R CB -0.998 29.277 30.300 -0.042 0.000 0.861 76 R HN 0.658 nan 8.270 nan 0.000 0.440 77 G N 1.084 109.839 108.800 -0.076 0.000 2.408 77 G HA2 -0.196 3.769 3.960 0.009 0.000 0.217 77 G HA3 -0.196 3.769 3.960 0.009 0.000 0.217 77 G C 1.454 176.304 174.900 -0.083 0.000 1.150 77 G CA 0.388 45.448 45.100 -0.067 0.000 0.776 77 G HN 0.143 nan 8.290 nan 0.000 0.542 78 I N 0.341 120.833 120.570 -0.129 0.000 2.133 78 I HA -0.104 4.071 4.170 0.009 0.000 0.238 78 I C 2.683 178.706 176.117 -0.156 0.000 1.074 78 I CA 0.728 61.928 61.300 -0.167 0.000 1.342 78 I CB -0.264 37.539 38.000 -0.328 0.000 1.053 78 I HN 0.095 nan 8.210 nan 0.000 0.404 79 L N 0.186 121.295 121.223 -0.191 0.000 2.129 79 L HA -0.229 4.116 4.340 0.009 0.000 0.212 79 L C 2.604 179.440 176.870 -0.057 0.000 1.087 79 L CA 1.408 56.180 54.840 -0.114 0.000 0.757 79 L CB -0.623 41.378 42.059 -0.097 0.000 0.896 79 L HN 0.220 nan 8.230 nan 0.000 0.434 80 R N -0.609 119.857 120.500 -0.057 0.000 2.193 80 R HA 0.001 4.346 4.340 0.009 0.000 0.213 80 R C 0.921 177.203 176.300 -0.029 0.000 1.055 80 R CA 0.009 56.088 56.100 -0.036 0.000 0.995 80 R CB -0.116 30.163 30.300 -0.035 0.000 0.893 80 R HN 0.280 nan 8.270 nan 0.000 0.459 81 N N 0.641 119.321 118.700 -0.034 0.000 2.444 81 N HA 0.053 4.799 4.740 0.009 0.000 0.271 81 N C 0.403 175.907 175.510 -0.011 0.000 1.069 81 N CA 0.087 53.124 53.050 -0.023 0.000 0.965 81 N CB 1.663 40.135 38.487 -0.026 0.000 1.092 81 N HN 0.050 nan 8.380 nan 0.000 0.476 82 A N 4.572 127.387 122.820 -0.007 0.000 2.019 82 A HA -0.122 4.204 4.320 0.009 0.000 0.219 82 A C 1.887 179.475 177.584 0.007 0.000 1.164 82 A CA 1.345 53.382 52.037 0.000 0.000 0.644 82 A CB -0.015 18.984 19.000 -0.002 0.000 0.805 82 A HN 0.775 nan 8.150 nan 0.000 0.449 83 K N -0.872 119.531 120.400 0.005 0.000 2.211 83 K HA 0.231 4.557 4.320 0.009 0.000 0.201 83 K C 1.595 178.212 176.600 0.028 0.000 1.052 83 K CA 0.626 56.920 56.287 0.012 0.000 0.973 83 K CB -0.068 32.434 32.500 0.004 0.000 0.766 83 K HN 0.444 nan 8.250 nan 0.000 0.466 84 L N 0.757 121.997 121.223 0.028 0.000 2.168 84 L HA 0.014 4.359 4.340 0.009 0.000 0.203 84 L C 2.454 179.374 176.870 0.083 0.000 1.078 84 L CA 0.693 55.565 54.840 0.053 0.000 0.780 84 L CB -0.310 41.767 42.059 0.030 0.000 0.939 84 L HN 0.046 nan 8.230 nan 0.000 0.451 85 K N 0.918 121.348 120.400 0.050 0.000 2.044 85 K HA -0.198 4.127 4.320 0.009 0.000 0.210 85 K C -0.530 176.147 176.600 0.129 0.000 1.049 85 K CA 1.910 58.244 56.287 0.079 0.000 0.927 85 K CB -0.835 31.687 32.500 0.037 0.000 0.713 85 K HN 0.137 nan 8.250 nan 0.000 0.443 86 P HA -0.138 nan 4.420 nan 0.000 0.216 86 P C 1.326 178.681 177.300 0.091 0.000 1.153 86 P CA 1.087 64.233 63.100 0.075 0.000 0.848 86 P CB 0.086 31.813 31.700 0.046 0.000 0.787 87 V N -1.369 118.606 119.914 0.102 0.000 2.307 87 V HA -0.257 3.868 4.120 0.009 0.000 0.245 87 V C 2.331 178.519 176.094 0.156 0.000 1.045 87 V CA 1.674 64.039 62.300 0.107 0.000 1.024 87 V CB -1.489 30.390 31.823 0.093 0.000 0.651 87 V HN 0.045 nan 8.190 nan 0.000 0.449 88 Y N 1.459 121.794 120.300 0.059 0.000 2.181 88 Y HA -0.255 4.302 4.550 0.011 0.000 0.288 88 Y C 2.390 178.324 175.900 0.056 0.000 1.146 88 Y CA 2.073 60.213 58.100 0.066 0.000 1.164 88 Y CB -0.260 38.232 38.460 0.053 0.000 0.982 88 Y HN 0.284 nan 8.280 nan 0.000 0.515 89 D N -0.668 119.838 120.400 0.177 0.000 2.218 89 D HA -0.158 4.487 4.640 0.009 0.000 0.204 89 D C 2.336 178.635 176.300 -0.001 0.000 0.976 89 D CA 1.580 55.620 54.000 0.067 0.000 0.853 89 D CB -0.346 40.520 40.800 0.110 0.000 0.939 89 D HN 0.502 nan 8.370 nan 0.000 0.481 90 S N -0.531 115.185 115.700 0.027 0.000 2.527 90 S HA 0.026 4.501 4.470 0.009 0.000 0.222 90 S C 1.042 175.664 174.600 0.038 0.000 0.985 90 S CA -0.163 58.056 58.200 0.031 0.000 0.921 90 S CB -0.098 63.130 63.200 0.047 0.000 0.772 90 S HN 0.078 nan 8.310 nan 0.000 0.529 91 L N 2.568 123.791 121.223 0.001 0.000 2.399 91 L HA 0.391 4.737 4.340 0.009 0.000 0.266 91 L C 0.260 177.086 176.870 -0.074 0.000 1.114 91 L CA -0.872 53.973 54.840 0.008 0.000 0.804 91 L CB 0.566 42.629 42.059 0.006 0.000 1.146 91 L HN 0.363 nan 8.230 nan 0.000 0.451 92 D N 0.523 120.887 120.400 -0.060 0.000 2.371 92 D HA 0.224 4.869 4.640 0.009 0.000 0.242 92 D C 0.877 177.087 176.300 -0.149 0.000 1.218 92 D CA -0.097 53.846 54.000 -0.094 0.000 0.945 92 D CB 0.928 41.668 40.800 -0.101 0.000 1.137 92 D HN 0.546 nan 8.370 nan 0.000 0.464 93 A N 0.440 123.184 122.820 -0.127 0.000 1.972 93 A HA -0.117 4.208 4.320 0.009 0.000 0.219 93 A C 2.070 179.564 177.584 -0.150 0.000 1.169 93 A CA 1.261 53.229 52.037 -0.115 0.000 0.635 93 A CB -0.863 18.114 19.000 -0.037 0.000 0.810 93 A HN 0.437 nan 8.150 nan 0.000 0.446 94 V N -0.447 119.310 119.914 -0.263 0.000 2.407 94 V HA -0.166 3.959 4.120 0.009 0.000 0.245 94 V C 2.520 178.280 176.094 -0.556 0.000 1.041 94 V CA 1.899 63.862 62.300 -0.561 0.000 1.040 94 V CB -0.709 30.643 31.823 -0.785 0.000 0.671 94 V HN 0.507 nan 8.190 nan 0.000 0.455 95 R N -0.307 119.963 120.500 -0.383 0.000 2.148 95 R HA -0.036 4.309 4.340 0.009 0.000 0.223 95 R C 2.506 178.728 176.300 -0.131 0.000 1.088 95 R CA 0.899 56.837 56.100 -0.269 0.000 0.985 95 R CB -0.224 30.008 30.300 -0.114 0.000 0.880 95 R HN 0.463 nan 8.270 nan 0.000 0.451 96 R N 0.224 120.640 120.500 -0.140 0.000 2.075 96 R HA -0.059 4.286 4.340 0.009 0.000 0.232 96 R C 2.286 178.595 176.300 0.015 0.000 1.126 96 R CA 1.374 57.429 56.100 -0.075 0.000 0.963 96 R CB -0.280 29.849 30.300 -0.286 0.000 0.858 96 R HN 0.171 nan 8.270 nan 0.000 0.435 97 A N 1.119 123.890 122.820 -0.082 0.000 1.933 97 A HA -0.123 4.202 4.320 0.009 0.000 0.218 97 A C 2.328 179.844 177.584 -0.113 0.000 1.175 97 A CA 1.676 53.689 52.037 -0.040 0.000 0.628 97 A CB -0.550 18.505 19.000 0.091 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.580 122.045 122.820 -0.325 0.000 1.902 98 A HA -0.020 4.305 4.320 0.009 0.000 0.217 98 A C 2.122 179.537 177.584 -0.282 0.000 1.181 98 A CA 1.685 53.399 52.037 -0.540 0.000 0.623 98 A CB -0.566 17.581 19.000 -1.423 0.000 0.818 98 A HN 0.622 nan 8.150 nan 0.000 0.443 99 L N -0.089 121.132 121.223 -0.004 0.000 2.056 99 L HA -0.071 4.275 4.340 0.009 0.000 0.207 99 L C 2.234 179.203 176.870 0.166 0.000 1.078 99 L CA 1.592 56.612 54.840 0.300 0.000 0.749 99 L CB -0.389 41.918 42.059 0.413 0.000 0.901 99 L HN 0.432 nan 8.230 nan 0.000 0.433 100 I N 0.166 120.817 120.570 0.135 0.000 2.208 100 I HA -0.356 3.819 4.170 0.009 0.000 0.245 100 I C 2.452 178.639 176.117 0.117 0.000 1.097 100 I CA 1.734 63.098 61.300 0.107 0.000 1.363 100 I CB -0.673 37.370 38.000 0.072 0.000 1.051 100 I HN 0.550 nan 8.210 nan 0.000 0.413 101 N N 1.709 120.453 118.700 0.074 0.000 2.069 101 N HA -0.236 4.509 4.740 0.009 0.000 0.191 101 N C 1.972 177.580 175.510 0.164 0.000 1.031 101 N CA 1.839 54.952 53.050 0.104 0.000 0.852 101 N CB -0.222 38.308 38.487 0.071 0.000 1.018 101 N HN 0.319 nan 8.380 nan 0.000 0.423 102 M N 0.405 120.059 119.600 0.091 0.000 2.108 102 M HA -0.124 4.361 4.480 0.009 0.000 0.261 102 M C 2.316 178.641 176.300 0.041 0.000 1.066 102 M CA 1.290 56.580 55.300 -0.016 0.000 1.107 102 M CB -0.143 32.375 32.600 -0.135 0.000 1.356 102 M HN 0.007 nan 8.290 nan 0.000 0.406 103 V N -0.405 119.563 119.914 0.089 0.000 2.379 103 V HA -0.241 3.885 4.120 0.009 0.000 0.245 103 V C 2.094 178.258 176.094 0.115 0.000 1.044 103 V CA 1.619 63.964 62.300 0.075 0.000 1.036 103 V CB -0.795 31.060 31.823 0.053 0.000 0.664 103 V HN 0.353 nan 8.190 nan 0.000 0.453 104 F N 0.972 120.944 119.950 0.036 0.000 2.161 104 F HA -0.246 4.287 4.527 0.009 0.000 0.300 104 F C 2.521 178.375 175.800 0.089 0.000 1.089 104 F CA 2.374 60.414 58.000 0.067 0.000 1.282 104 F CB -0.219 38.835 39.000 0.090 0.000 1.010 104 F HN 0.191 nan 8.300 nan 0.000 0.485 105 Q N 0.090 120.124 119.800 0.390 0.000 2.062 105 Q HA -0.143 4.203 4.340 0.009 0.000 0.196 105 Q C 1.914 178.013 176.000 0.166 0.000 0.967 105 Q CA 1.838 57.828 55.803 0.312 0.000 0.832 105 Q CB -0.091 28.841 28.738 0.324 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.481 117.177 119.600 0.096 0.000 2.306 106 M HA 0.457 4.942 4.480 0.009 0.000 0.292 106 M C 0.277 176.585 176.300 0.013 0.000 1.018 106 M CA 0.384 55.718 55.300 0.057 0.000 1.007 106 M CB 1.643 34.271 32.600 0.046 0.000 1.510 106 M HN 0.098 nan 8.290 nan 0.000 0.537 107 G N 2.568 111.367 108.800 -0.002 0.000 2.719 107 G HA2 -0.196 3.769 3.960 0.009 0.000 0.686 107 G HA3 -0.196 3.769 3.960 0.009 0.000 0.686 107 G C 0.039 174.925 174.900 -0.024 0.000 1.201 107 G CA -0.016 45.069 45.100 -0.026 0.000 0.768 107 G HN 0.756 nan 8.290 nan 0.000 0.629 108 E N 0.004 120.186 120.200 -0.031 0.000 2.070 108 E HA -0.222 4.133 4.350 0.009 0.000 0.197 108 E C 2.211 178.788 176.600 -0.037 0.000 1.004 108 E CA 2.254 58.637 56.400 -0.029 0.000 0.805 108 E CB -0.394 29.285 29.700 -0.036 0.000 0.744 108 E HN 0.930 nan 8.360 nan 0.000 0.451 109 T N -0.288 114.238 114.554 -0.046 0.000 2.684 109 T HA -0.121 4.234 4.350 0.009 0.000 0.267 109 T C 1.899 176.543 174.700 -0.093 0.000 1.036 109 T CA 2.106 64.169 62.100 -0.061 0.000 1.148 109 T CB -0.955 67.880 68.868 -0.055 0.000 0.863 109 T HN 0.420 nan 8.240 nan 0.000 0.436 110 G N 0.622 109.369 108.800 -0.087 0.000 2.459 110 G HA2 -0.171 3.794 3.960 0.009 0.000 0.217 110 G HA3 -0.171 3.794 3.960 0.009 0.000 0.217 110 G C 1.735 176.503 174.900 -0.220 0.000 1.183 110 G CA 1.252 46.270 45.100 -0.135 0.000 0.776 110 G HN 0.511 nan 8.290 nan 0.000 0.552 111 V N 1.628 121.499 119.914 -0.072 0.000 2.407 111 V HA -0.099 4.026 4.120 0.009 0.000 0.248 111 V C 3.306 179.409 176.094 0.015 0.000 1.055 111 V CA 1.812 64.148 62.300 0.060 0.000 1.049 111 V CB -0.879 30.997 31.823 0.088 0.000 0.662 111 V HN 0.486 nan 8.190 nan 0.000 0.455 112 A N 0.847 123.636 122.820 -0.050 0.000 2.024 112 A HA -0.108 4.217 4.320 0.009 0.000 0.220 112 A C 2.348 179.874 177.584 -0.097 0.000 1.164 112 A CA 1.754 53.765 52.037 -0.044 0.000 0.643 112 A CB -1.062 17.911 19.000 -0.046 0.000 0.806 112 A HN 0.556 nan 8.150 nan 0.000 0.451 113 G N -1.524 107.133 108.800 -0.239 0.000 2.535 113 G HA2 -0.001 3.964 3.960 0.009 0.000 0.218 113 G HA3 -0.001 3.964 3.960 0.009 0.000 0.218 113 G C 0.346 175.073 174.900 -0.289 0.000 1.122 113 G CA 0.135 45.055 45.100 -0.299 0.000 0.769 113 G HN 0.381 nan 8.290 nan 0.000 0.549 114 F N 2.329 122.271 119.950 -0.012 0.000 2.640 114 F HA 0.255 4.787 4.527 0.009 0.000 0.354 114 F C 1.900 177.689 175.800 -0.019 0.000 1.213 114 F CA -0.604 57.390 58.000 -0.009 0.000 1.314 114 F CB -0.626 38.362 39.000 -0.018 0.000 1.679 114 F HN -0.102 nan 8.300 nan 0.000 0.622 115 T N -0.348 114.266 114.554 0.100 0.000 2.544 115 T HA -0.277 4.078 4.350 0.009 0.000 0.264 115 T C 2.091 176.823 174.700 0.054 0.000 1.096 115 T CA 1.868 64.001 62.100 0.055 0.000 1.181 115 T CB -0.133 68.751 68.868 0.026 0.000 0.864 115 T HN 0.352 nan 8.240 nan 0.000 0.415 116 N N 1.006 119.740 118.700 0.058 0.000 2.018 116 N HA -0.094 4.651 4.740 0.009 0.000 0.196 116 N C 2.282 177.802 175.510 0.017 0.000 1.043 116 N CA 1.521 54.590 53.050 0.032 0.000 0.856 116 N CB -0.844 37.663 38.487 0.034 0.000 1.042 116 N HN 0.269 nan 8.380 nan 0.000 0.423 117 S N 1.209 116.930 115.700 0.036 0.000 2.380 117 S HA -0.104 4.371 4.470 0.009 0.000 0.229 117 S C 2.156 176.720 174.600 -0.060 0.000 1.043 117 S CA 0.916 59.101 58.200 -0.024 0.000 1.038 117 S CB -0.361 62.807 63.200 -0.053 0.000 0.872 117 S HN 0.266 nan 8.310 nan 0.000 0.456 118 L N 0.721 121.936 121.223 -0.013 0.000 2.056 118 L HA -0.067 4.278 4.340 0.009 0.000 0.207 118 L C 2.743 179.596 176.870 -0.028 0.000 1.078 118 L CA 1.207 56.032 54.840 -0.026 0.000 0.749 118 L CB -0.428 41.646 42.059 0.024 0.000 0.901 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 R N 0.476 120.965 120.500 -0.019 0.000 2.081 119 R HA -0.174 4.171 4.340 0.009 0.000 0.235 119 R C 2.290 178.553 176.300 -0.061 0.000 1.131 119 R CA 1.544 57.626 56.100 -0.031 0.000 0.960 119 R CB -0.155 30.132 30.300 -0.022 0.000 0.856 119 R HN 0.303 nan 8.270 nan 0.000 0.436 120 M N 0.441 120.000 119.600 -0.068 0.000 2.159 120 M HA -0.154 4.331 4.480 0.009 0.000 0.263 120 M C 2.214 178.426 176.300 -0.146 0.000 1.063 120 M CA 1.475 56.712 55.300 -0.104 0.000 1.110 120 M CB -0.188 32.366 32.600 -0.077 0.000 1.374 120 M HN 0.180 nan 8.290 nan 0.000 0.411 121 L N -0.289 120.880 121.223 -0.091 0.000 2.093 121 L HA -0.195 4.151 4.340 0.009 0.000 0.208 121 L C 2.648 179.492 176.870 -0.043 0.000 1.085 121 L CA 1.240 56.075 54.840 -0.008 0.000 0.755 121 L CB -0.632 41.416 42.059 -0.019 0.000 0.904 121 L HN 0.378 nan 8.230 nan 0.000 0.435 122 Q N 0.185 119.955 119.800 -0.050 0.000 2.170 122 Q HA -0.231 4.114 4.340 0.009 0.000 0.203 122 Q C 1.658 177.596 176.000 -0.103 0.000 0.976 122 Q CA 1.430 57.209 55.803 -0.040 0.000 0.858 122 Q CB 0.151 28.874 28.738 -0.026 0.000 0.907 122 Q HN 0.517 nan 8.270 nan 0.000 0.433 123 Q N -0.382 119.315 119.800 -0.171 0.000 2.222 123 Q HA 0.093 4.438 4.340 0.009 0.000 0.206 123 Q C -0.654 175.110 176.000 -0.394 0.000 0.877 123 Q CA -0.063 55.611 55.803 -0.215 0.000 0.958 123 Q CB 0.567 29.205 28.738 -0.166 0.000 1.075 123 Q HN 0.203 nan 8.270 nan 0.000 0.483 124 K N 0.063 120.074 120.400 -0.648 0.000 3.088 124 K HA -0.218 4.108 4.320 0.009 0.000 0.273 124 K C -0.274 175.459 176.600 -1.444 0.000 1.111 124 K CA 0.528 55.969 56.287 -1.409 0.000 0.803 124 K CB -0.956 31.081 32.500 -0.772 0.000 1.226 124 K HN 0.091 nan 8.250 nan 0.000 0.485 125 R N 0.390 120.381 120.500 -0.848 0.000 3.956 125 R HA 0.137 4.482 4.340 0.009 0.000 0.237 125 R C 0.566 176.709 176.300 -0.262 0.000 1.552 125 R CA -0.216 55.595 56.100 -0.482 0.000 1.529 125 R CB -0.369 29.779 30.300 -0.253 0.000 1.376 125 R HN 0.279 nan 8.270 nan 0.000 0.733 126 W N 0.317 121.606 121.300 -0.018 0.000 2.301 126 W HA -0.312 4.353 4.660 0.009 0.000 0.325 126 W C 1.365 177.882 176.519 -0.004 0.000 1.250 126 W CA 0.572 57.913 57.345 -0.006 0.000 1.261 126 W CB -0.128 29.341 29.460 0.014 0.000 1.157 126 W HN 0.351 nan 8.180 nan 0.000 0.473 127 D N 0.409 120.940 120.400 0.218 0.000 2.106 127 D HA -0.191 4.454 4.640 0.009 0.000 0.191 127 D C 1.763 178.102 176.300 0.065 0.000 0.997 127 D CA 1.954 56.024 54.000 0.118 0.000 0.834 127 D CB -0.611 40.233 40.800 0.073 0.000 0.956 127 D HN 0.254 nan 8.370 nan 0.000 0.448 128 E N 0.551 120.766 120.200 0.026 0.000 2.110 128 E HA -0.084 4.272 4.350 0.009 0.000 0.193 128 E C 2.011 178.613 176.600 0.004 0.000 0.988 128 E CA 1.145 57.545 56.400 0.000 0.000 0.804 128 E CB -0.179 29.504 29.700 -0.028 0.000 0.745 128 E HN 0.255 nan 8.360 nan 0.000 0.458 129 A N 0.972 123.803 122.820 0.018 0.000 1.930 129 A HA -0.040 4.285 4.320 0.009 0.000 0.217 129 A C 2.344 179.938 177.584 0.017 0.000 1.175 129 A CA 1.602 53.638 52.037 -0.003 0.000 0.627 129 A CB -0.694 18.304 19.000 -0.003 0.000 0.815 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.517 122.347 122.820 0.074 0.000 1.898 130 A HA 0.036 4.362 4.320 0.009 0.000 0.216 130 A C 2.222 179.822 177.584 0.027 0.000 1.181 130 A CA 1.651 53.741 52.037 0.088 0.000 0.620 130 A CB -0.944 18.123 19.000 0.112 0.000 0.819 130 A HN 0.346 nan 8.150 nan 0.000 0.442 131 V N 1.135 121.054 119.914 0.008 0.000 2.255 131 V HA -0.309 3.816 4.120 0.009 0.000 0.247 131 V C 2.410 178.476 176.094 -0.047 0.000 1.051 131 V CA 2.267 64.551 62.300 -0.027 0.000 1.018 131 V CB -0.922 30.892 31.823 -0.017 0.000 0.641 131 V HN 0.579 nan 8.190 nan 0.000 0.445 132 N N -0.007 118.678 118.700 -0.025 0.000 2.084 132 N HA -0.107 4.638 4.740 0.009 0.000 0.190 132 N C 1.869 177.362 175.510 -0.029 0.000 1.030 132 N CA 1.478 54.518 53.050 -0.018 0.000 0.849 132 N CB -0.346 38.142 38.487 0.001 0.000 1.012 132 N HN 0.384 nan 8.380 nan 0.000 0.423 133 L N 1.052 122.253 121.223 -0.037 0.000 2.081 133 L HA -0.159 4.186 4.340 0.009 0.000 0.212 133 L C 2.359 179.233 176.870 0.007 0.000 1.080 133 L CA 1.128 55.954 54.840 -0.024 0.000 0.754 133 L CB -0.521 41.599 42.059 0.102 0.000 0.893 133 L HN 0.125 nan 8.230 nan 0.000 0.433 134 A N -0.412 122.322 122.820 -0.144 0.000 2.178 134 A HA -0.198 4.127 4.320 0.009 0.000 0.218 134 A C 1.821 179.105 177.584 -0.500 0.000 1.157 134 A CA 1.025 52.703 52.037 -0.598 0.000 0.689 134 A CB -0.362 18.272 19.000 -0.610 0.000 0.787 134 A HN 0.301 nan 8.150 nan 0.000 0.465 135 K N 0.992 121.287 120.400 -0.175 0.000 3.000 135 K HA 0.238 4.563 4.320 0.009 0.000 0.239 135 K C -0.373 176.269 176.600 0.071 0.000 1.269 135 K CA 0.280 56.530 56.287 -0.063 0.000 1.220 135 K CB -0.150 32.332 32.500 -0.031 0.000 1.645 135 K HN 0.467 nan 8.250 nan 0.000 0.423 136 S N -1.012 114.772 115.700 0.139 0.000 2.661 136 S HA 0.342 4.818 4.470 0.009 0.000 0.285 136 S C 0.580 175.370 174.600 0.316 0.000 1.138 136 S CA -1.030 57.355 58.200 0.307 0.000 0.855 136 S CB 1.774 65.234 63.200 0.433 0.000 1.136 136 S HN 0.419 nan 8.310 nan 0.000 0.484 137 R N -0.579 120.130 120.500 0.347 0.000 2.090 137 R HA -0.002 4.343 4.340 0.009 0.000 0.228 137 R C 1.953 178.450 176.300 0.328 0.000 1.110 137 R CA 1.601 57.866 56.100 0.275 0.000 0.973 137 R CB -0.420 30.020 30.300 0.235 0.000 0.869 137 R HN 0.813 nan 8.270 nan 0.000 0.440 138 W N 0.400 121.849 121.300 0.248 0.000 2.335 138 W HA -0.302 4.363 4.660 0.008 0.000 0.311 138 W C 1.760 178.377 176.519 0.163 0.000 1.213 138 W CA 1.741 59.216 57.345 0.216 0.000 1.274 138 W CB -0.915 28.713 29.460 0.280 0.000 1.148 138 W HN 0.163 nan 8.180 nan 0.000 0.498 139 Y N 1.793 121.997 120.300 -0.161 0.000 2.181 139 Y HA -0.254 4.301 4.550 0.008 0.000 0.288 139 Y C 2.583 178.335 175.900 -0.247 0.000 1.146 139 Y CA 2.560 60.379 58.100 -0.468 0.000 1.164 139 Y CB -1.184 37.111 38.460 -0.275 0.000 0.982 139 Y HN 0.081 nan 8.280 nan 0.000 0.515 140 N N -0.292 118.494 118.700 0.144 0.000 2.289 140 N HA -0.166 4.579 4.740 0.009 0.000 0.184 140 N C 1.351 176.835 175.510 -0.043 0.000 1.016 140 N CA 1.356 54.456 53.050 0.083 0.000 0.872 140 N CB 0.080 38.646 38.487 0.131 0.000 0.973 140 N HN 0.508 nan 8.380 nan 0.000 0.433 141 Q N -0.647 119.126 119.800 -0.046 0.000 2.204 141 Q HA 0.037 4.382 4.340 0.009 0.000 0.198 141 Q C 0.653 176.587 176.000 -0.109 0.000 0.946 141 Q CA 0.993 56.773 55.803 -0.038 0.000 0.859 141 Q CB -0.139 28.628 28.738 0.048 0.000 0.946 141 Q HN 0.441 nan 8.270 nan 0.000 0.474 142 T N -1.679 112.742 114.554 -0.223 0.000 3.504 142 T HA 0.277 4.633 4.350 0.009 0.000 0.286 142 T C -2.190 172.214 174.700 -0.493 0.000 1.530 142 T CA -1.508 60.441 62.100 -0.252 0.000 1.652 142 T CB 1.271 70.075 68.868 -0.107 0.000 0.895 142 T HN -0.087 nan 8.240 nan 0.000 0.674 143 P HA -0.148 nan 4.420 nan 0.000 0.216 143 P C 1.104 178.065 177.300 -0.566 0.000 1.150 143 P CA 1.139 63.717 63.100 -0.870 0.000 0.837 143 P CB 0.108 31.360 31.700 -0.747 0.000 0.786 144 N N -0.254 118.244 118.700 -0.336 0.000 2.120 144 N HA -0.159 4.586 4.740 0.009 0.000 0.188 144 N C 2.238 177.621 175.510 -0.212 0.000 1.024 144 N CA 0.753 53.668 53.050 -0.224 0.000 0.852 144 N CB -0.338 38.059 38.487 -0.150 0.000 1.003 144 N HN 0.122 nan 8.380 nan 0.000 0.424 145 R N 1.058 121.440 120.500 -0.196 0.000 2.057 145 R HA 0.011 4.356 4.340 0.009 0.000 0.229 145 R C 2.231 178.458 176.300 -0.122 0.000 1.136 145 R CA 1.230 57.272 56.100 -0.095 0.000 0.952 145 R CB -0.244 30.059 30.300 0.005 0.000 0.848 145 R HN 0.158 nan 8.270 nan 0.000 0.430 146 A N 1.447 124.017 122.820 -0.416 0.000 1.940 146 A HA -0.187 4.138 4.320 0.009 0.000 0.219 146 A C 1.996 179.448 177.584 -0.219 0.000 1.176 146 A CA 1.607 53.237 52.037 -0.678 0.000 0.631 146 A CB -0.364 17.650 19.000 -1.643 0.000 0.814 146 A HN 0.362 nan 8.150 nan 0.000 0.446 147 K N -0.704 119.563 120.400 -0.222 0.000 2.057 147 K HA -0.127 4.198 4.320 0.009 0.000 0.207 147 K C 2.307 178.879 176.600 -0.048 0.000 1.049 147 K CA 1.509 57.760 56.287 -0.059 0.000 0.931 147 K CB -0.192 32.251 32.500 -0.096 0.000 0.714 147 K HN 0.428 nan 8.250 nan 0.000 0.440 148 R N 0.372 120.800 120.500 -0.119 0.000 2.092 148 R HA -0.059 4.286 4.340 0.009 0.000 0.231 148 R C 2.321 178.628 176.300 0.011 0.000 1.119 148 R CA 0.924 56.901 56.100 -0.205 0.000 0.970 148 R CB -0.273 29.687 30.300 -0.566 0.000 0.864 148 R HN 0.007 nan 8.270 nan 0.000 0.440 149 V N 1.423 121.419 119.914 0.136 0.000 2.307 149 V HA -0.208 3.917 4.120 0.009 0.000 0.245 149 V C 2.242 178.425 176.094 0.148 0.000 1.045 149 V CA 1.634 64.050 62.300 0.193 0.000 1.024 149 V CB -0.322 31.747 31.823 0.411 0.000 0.651 149 V HN 0.245 nan 8.190 nan 0.000 0.449 150 I N -0.050 120.685 120.570 0.276 0.000 2.286 150 I HA -0.229 3.946 4.170 0.009 0.000 0.248 150 I C 2.490 178.719 176.117 0.187 0.000 1.115 150 I CA 1.717 63.209 61.300 0.321 0.000 1.392 150 I CB -0.630 37.534 38.000 0.274 0.000 1.065 150 I HN 0.289 nan 8.210 nan 0.000 0.418 151 T N 0.040 114.649 114.554 0.091 0.000 2.867 151 T HA -0.131 4.224 4.350 0.009 0.000 0.268 151 T C 1.878 176.571 174.700 -0.011 0.000 1.057 151 T CA 1.855 63.977 62.100 0.036 0.000 1.136 151 T CB -0.230 68.639 68.868 0.003 0.000 0.874 151 T HN 0.403 nan 8.240 nan 0.000 0.466 152 T N 1.428 115.959 114.554 -0.038 0.000 2.857 152 T HA 0.019 4.374 4.350 0.009 0.000 0.266 152 T C 1.498 176.051 174.700 -0.244 0.000 1.048 152 T CA 0.757 62.745 62.100 -0.186 0.000 1.139 152 T CB -0.359 68.367 68.868 -0.237 0.000 0.874 152 T HN 0.251 nan 8.240 nan 0.000 0.455 153 F N 1.445 121.324 119.950 -0.118 0.000 2.186 153 F HA 0.149 4.681 4.527 0.008 0.000 0.299 153 F C 2.538 178.193 175.800 -0.242 0.000 1.090 153 F CA 0.401 58.304 58.000 -0.161 0.000 1.307 153 F CB -0.413 38.588 39.000 0.002 0.000 1.019 153 F HN -0.012 nan 8.300 nan 0.000 0.489 154 R N -0.126 120.425 120.500 0.084 0.000 2.073 154 R HA -0.127 4.218 4.340 0.009 0.000 0.229 154 R C 2.090 178.304 176.300 -0.144 0.000 1.120 154 R CA 2.001 58.128 56.100 0.046 0.000 0.967 154 R CB -0.341 30.017 30.300 0.097 0.000 0.862 154 R HN 0.385 nan 8.270 nan 0.000 0.436 155 T N -4.338 110.107 114.554 -0.181 0.000 3.015 155 T HA 0.200 4.556 4.350 0.009 0.000 0.250 155 T C 1.224 175.737 174.700 -0.312 0.000 1.057 155 T CA 0.546 62.526 62.100 -0.200 0.000 1.066 155 T CB 0.655 69.459 68.868 -0.107 0.000 0.959 155 T HN 0.392 nan 8.240 nan 0.000 0.488 156 G N 1.682 110.237 108.800 -0.408 0.000 2.160 156 G HA2 -0.190 3.776 3.960 0.009 0.000 0.251 156 G HA3 -0.190 3.776 3.960 0.009 0.000 0.251 156 G C 0.203 174.871 174.900 -0.387 0.000 1.008 156 G CA 0.770 45.601 45.100 -0.447 0.000 0.724 156 G HN 1.352 nan 8.290 nan 0.000 0.514 157 T N -4.361 109.988 114.554 -0.341 0.000 2.901 157 T HA 0.571 4.926 4.350 0.009 0.000 0.293 157 T C 0.376 174.923 174.700 -0.255 0.000 1.084 157 T CA -0.509 61.427 62.100 -0.273 0.000 1.008 157 T CB 1.340 70.151 68.868 -0.094 0.000 1.170 157 T HN 0.336 nan 8.240 nan 0.000 0.509 158 W N 0.457 121.758 121.300 0.003 0.000 3.388 158 W HA 0.244 4.905 4.660 0.002 0.000 0.324 158 W C 0.860 177.456 176.519 0.127 0.000 1.250 158 W CA -0.533 56.853 57.345 0.069 0.000 1.809 158 W CB -0.105 29.361 29.460 0.009 0.000 1.083 158 W HN 0.730 nan 8.180 nan 0.000 0.685 159 D N 0.936 121.467 120.400 0.219 0.000 2.190 159 D HA -0.224 4.421 4.640 0.009 0.000 0.200 159 D C 2.212 178.579 176.300 0.112 0.000 0.992 159 D CA 1.737 55.822 54.000 0.141 0.000 0.854 159 D CB -0.545 40.294 40.800 0.065 0.000 0.936 159 D HN 0.200 nan 8.370 nan 0.000 0.462 160 A N -0.580 122.297 122.820 0.096 0.000 2.121 160 A HA -0.128 4.197 4.320 0.009 0.000 0.218 160 A C 1.360 178.828 177.584 -0.194 0.000 1.154 160 A CA 0.701 52.696 52.037 -0.069 0.000 0.679 160 A CB -0.607 18.297 19.000 -0.159 0.000 0.795 160 A HN 0.296 nan 8.150 nan 0.000 0.458 161 Y N -1.288 119.064 120.300 0.088 0.000 2.457 161 Y HA 0.119 4.674 4.550 0.009 0.000 0.263 161 Y C 2.089 178.011 175.900 0.036 0.000 1.164 161 Y CA 0.545 58.685 58.100 0.067 0.000 1.274 161 Y CB 0.242 38.760 38.460 0.097 0.000 1.097 161 Y HN 0.148 nan 8.280 nan 0.000 0.523 162 K N 1.179 121.664 120.400 0.141 0.000 2.009 162 K HA -0.170 4.156 4.320 0.009 0.000 0.210 162 K C 1.576 178.202 176.600 0.045 0.000 1.049 162 K CA 1.772 58.110 56.287 0.085 0.000 0.929 162 K CB -0.388 32.153 32.500 0.068 0.000 0.714 162 K HN 0.178 nan 8.250 nan 0.000 0.440 163 N N 0.140 118.851 118.700 0.019 0.000 2.205 163 N HA -0.126 4.619 4.740 0.009 0.000 0.186 163 N C 1.085 176.596 175.510 0.002 0.000 1.015 163 N CA 1.543 54.593 53.050 0.001 0.000 0.862 163 N CB -0.307 38.169 38.487 -0.017 0.000 0.986 163 N HN 0.362 nan 8.380 nan 0.000 0.429 164 S N -1.259 114.447 115.700 0.010 0.000 2.679 164 S HA 0.414 4.890 4.470 0.009 0.000 0.233 164 S C 1.210 175.831 174.600 0.034 0.000 0.951 164 S CA 0.330 58.539 58.200 0.016 0.000 0.973 164 S CB 0.299 63.508 63.200 0.015 0.000 0.778 164 S HN 0.434 nan 8.310 nan 0.000 0.477 165 G N -0.260 108.558 108.800 0.030 0.000 2.278 165 G HA2 0.267 4.232 3.960 0.009 0.000 0.210 165 G HA3 0.267 4.232 3.960 0.009 0.000 0.210 165 G C 0.817 175.728 174.900 0.019 0.000 1.000 165 G CA -0.092 45.019 45.100 0.019 0.000 0.635 165 G HN 1.970 nan 8.290 nan 0.000 0.495 166 G N -0.738 108.095 108.800 0.055 0.000 2.690 166 G HA2 0.513 4.478 3.960 0.009 0.000 0.686 166 G HA3 0.513 4.478 3.960 0.009 0.000 0.686 166 G C -0.227 174.642 174.900 -0.051 0.000 1.277 166 G CA 0.910 46.031 45.100 0.035 0.000 0.799 166 G HN 2.494 nan 8.290 nan 0.000 0.613 167 A N 1.159 123.876 122.820 -0.170 0.000 2.540 167 A HA 0.799 5.125 4.320 0.009 0.000 0.297 167 A C 0.218 177.215 177.584 -0.979 0.000 1.056 167 A CA 0.125 51.860 52.037 -0.503 0.000 0.700 167 A CB 1.547 20.171 19.000 -0.625 0.000 1.280 167 A HN 1.182 nan 8.150 nan 0.000 0.398 168 M N 0.819 119.825 119.600 -0.989 0.000 2.289 168 M HA 0.260 4.745 4.480 0.009 0.000 0.335 168 M C -0.191 175.576 176.300 -0.888 0.000 0.961 168 M CA 0.403 55.088 55.300 -1.025 0.000 1.018 168 M CB -0.240 32.129 32.600 -0.385 0.000 1.678 168 M HN 0.808 nan 8.290 nan 0.000 0.589 169 N N -1.073 117.035 118.700 -0.987 0.000 2.927 169 N HA 0.429 5.175 4.740 0.009 0.000 0.248 169 N C 0.453 175.672 175.510 -0.485 0.000 1.443 169 N CA -0.523 52.249 53.050 -0.464 0.000 0.870 169 N CB 1.489 39.919 38.487 -0.094 0.000 1.444 169 N HN -0.151 nan 8.380 nan 0.000 0.519 170 I N 0.472 120.862 120.570 -0.300 0.000 2.361 170 I HA -0.169 4.006 4.170 0.009 0.000 0.251 170 I C 1.149 177.039 176.117 -0.379 0.000 1.133 170 I CA 1.227 62.323 61.300 -0.340 0.000 1.413 170 I CB -0.223 37.492 38.000 -0.474 0.000 1.073 170 I HN 0.458 nan 8.210 nan 0.000 0.424 171 F N 1.114 120.997 119.950 -0.111 0.000 2.075 171 F HA -0.170 4.361 4.527 0.006 0.000 0.297 171 F C 2.552 178.385 175.800 0.055 0.000 1.113 171 F CA 1.415 59.425 58.000 0.016 0.000 1.218 171 F CB -0.926 38.073 39.000 -0.002 0.000 0.984 171 F HN 0.048 nan 8.300 nan 0.000 0.472 172 E N -0.191 120.045 120.200 0.059 0.000 2.150 172 E HA -0.221 4.134 4.350 0.009 0.000 0.193 172 E C 2.187 178.689 176.600 -0.164 0.000 0.985 172 E CA 1.084 57.441 56.400 -0.072 0.000 0.814 172 E CB -0.292 29.292 29.700 -0.194 0.000 0.752 172 E HN 0.445 nan 8.360 nan 0.000 0.466 173 M N 0.818 120.240 119.600 -0.297 0.000 2.059 173 M HA -0.176 4.310 4.480 0.009 0.000 0.259 173 M C 2.188 178.412 176.300 -0.125 0.000 1.072 173 M CA 1.527 56.592 55.300 -0.392 0.000 1.117 173 M CB -0.032 32.345 32.600 -0.372 0.000 1.320 173 M HN 0.112 nan 8.290 nan 0.000 0.408 174 L N -0.111 121.077 121.223 -0.059 0.000 2.127 174 L HA -0.235 4.110 4.340 0.009 0.000 0.211 174 L C 2.630 179.486 176.870 -0.024 0.000 1.089 174 L CA 1.191 56.015 54.840 -0.028 0.000 0.757 174 L CB -0.732 41.309 42.059 -0.030 0.000 0.899 174 L HN 0.374 nan 8.230 nan 0.000 0.434 175 R N 0.897 121.394 120.500 -0.006 0.000 2.105 175 R HA -0.169 4.177 4.340 0.009 0.000 0.239 175 R C 1.932 178.209 176.300 -0.040 0.000 1.135 175 R CA 1.786 57.831 56.100 -0.091 0.000 0.967 175 R CB -0.493 29.778 30.300 -0.048 0.000 0.861 175 R HN 0.339 nan 8.270 nan 0.000 0.442 176 I N -0.001 120.584 120.570 0.025 0.000 2.400 176 I HA -0.139 4.036 4.170 0.009 0.000 0.248 176 I C 1.203 177.383 176.117 0.104 0.000 1.109 176 I CA 1.113 62.463 61.300 0.084 0.000 1.425 176 I CB -0.265 37.856 38.000 0.201 0.000 1.094 176 I HN 0.110 nan 8.210 nan 0.000 0.425 177 D N 1.155 121.643 120.400 0.147 0.000 2.264 177 D HA -0.073 4.572 4.640 0.009 0.000 0.208 177 D C 0.592 176.952 176.300 0.100 0.000 0.966 177 D CA 0.825 54.913 54.000 0.146 0.000 0.864 177 D CB 0.071 40.990 40.800 0.199 0.000 0.933 177 D HN 0.642 nan 8.370 nan 0.000 0.499 178 E N 0.000 120.237 120.200 0.062 0.000 2.725 178 E HA 0.000 4.355 4.350 0.009 0.000 0.291 178 E CA 0.000 56.446 56.400 0.077 0.000 0.976 178 E CB 0.000 29.791 29.700 0.152 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440