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 2wts_1_A DATA FIRST_RESID 19 DATA SEQUENCE NQQIADFDKE KATLDEADID ERMKLAQAFN DSLNNVVSGD PWSEEMKKKG DATA SEQUENCE RAEYARMLEI HERMGHVEIP VIDVDLPVYA GTAEEVLQQG AGHLEGTSLP DATA SEQUENCE IGGNSTHAVI TADTGLPTAK MFTDLTKLKV GDKFYVHNIK EVMAYQVDQV DATA SEQUENCE KVIEPTNFDD LLIVPGHDYV TLLTCTPYMI NTHRLLVRGH RIPYVAE 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.490 175.510 -0.034 0.000 1.280 19 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 19 N CB 0.000 nan 38.487 nan 0.000 1.341 20 Q N -0.048 119.743 119.800 -0.014 0.000 2.135 20 Q HA -0.145 3.922 4.340 -0.454 0.000 0.204 20 Q C 2.065 178.065 176.000 -0.001 0.000 0.981 20 Q CA 2.615 58.415 55.803 -0.005 0.000 0.856 20 Q CB -1.048 nan 28.738 nan 0.000 0.902 20 Q HN 0.862 nan 8.270 nan 0.000 0.425 21 Q N -0.575 119.224 119.800 -0.002 0.000 2.167 21 Q HA 0.089 4.157 4.340 -0.454 0.000 0.202 21 Q C 2.113 178.105 176.000 -0.013 0.000 0.970 21 Q CA 1.395 57.208 55.803 0.018 0.000 0.855 21 Q CB -0.036 28.721 28.738 0.032 0.000 0.911 21 Q HN 0.752 nan 8.270 nan 0.000 0.438 22 I N 0.061 120.561 120.570 -0.116 0.000 2.333 22 I HA -0.210 3.688 4.170 -0.454 0.000 0.246 22 I C 2.253 178.288 176.117 -0.136 0.000 1.106 22 I CA 0.738 61.862 61.300 -0.294 0.000 1.411 22 I CB -0.262 37.430 38.000 -0.514 0.000 1.082 22 I HN 0.172 nan 8.210 nan 0.000 0.420 23 A N 0.620 123.399 122.820 -0.069 0.000 1.908 23 A HA -0.275 3.773 4.320 -0.454 0.000 0.218 23 A C 1.904 179.510 177.584 0.035 0.000 1.181 23 A CA 2.335 54.367 52.037 -0.009 0.000 0.627 23 A CB -0.679 18.317 19.000 -0.006 0.000 0.818 23 A HN 0.352 nan 8.150 nan 0.000 0.445 24 D N -1.277 119.155 120.400 0.054 0.000 2.117 24 D HA -0.113 4.254 4.640 -0.454 0.000 0.197 24 D C 1.602 177.970 176.300 0.114 0.000 0.987 24 D CA 1.190 55.244 54.000 0.089 0.000 0.829 24 D CB -0.490 40.377 40.800 0.112 0.000 0.961 24 D HN 0.476 nan 8.370 nan 0.000 0.460 25 F N 1.821 121.776 119.950 0.008 0.000 2.069 25 F HA -0.212 4.044 4.527 -0.452 0.000 0.298 25 F C 1.789 177.616 175.800 0.045 0.000 1.113 25 F CA 1.563 59.575 58.000 0.021 0.000 1.214 25 F CB -0.029 38.989 39.000 0.029 0.000 0.978 25 F HN -0.188 nan 8.300 nan 0.000 0.474 26 D N 0.256 120.774 120.400 0.197 0.000 2.117 26 D HA -0.192 4.175 4.640 -0.454 0.000 0.197 26 D C 2.201 178.504 176.300 0.005 0.000 0.987 26 D CA 1.269 55.353 54.000 0.140 0.000 0.829 26 D CB -0.463 40.458 40.800 0.201 0.000 0.961 26 D HN 0.337 nan 8.370 nan 0.000 0.460 27 K N 0.740 121.142 120.400 0.004 0.000 2.026 27 K HA -0.156 3.892 4.320 -0.454 0.000 0.208 27 K C 1.820 178.387 176.600 -0.055 0.000 1.048 27 K CA 1.094 57.374 56.287 -0.012 0.000 0.929 27 K CB 0.193 32.697 32.500 0.007 0.000 0.713 27 K HN -0.040 nan 8.250 nan 0.000 0.439 28 E N 0.893 121.037 120.200 -0.094 0.000 2.072 28 E HA -0.211 3.866 4.350 -0.454 0.000 0.191 28 E C 1.956 178.429 176.600 -0.211 0.000 0.985 28 E CA 1.002 57.316 56.400 -0.143 0.000 0.801 28 E CB -0.112 29.479 29.700 -0.183 0.000 0.750 28 E HN 0.363 nan 8.360 nan 0.000 0.452 29 K N 1.010 121.217 120.400 -0.320 0.000 2.074 29 K HA -0.150 3.897 4.320 -0.454 0.000 0.209 29 K C 2.025 178.539 176.600 -0.144 0.000 1.048 29 K CA 1.494 57.594 56.287 -0.311 0.000 0.926 29 K CB -0.123 32.149 32.500 -0.381 0.000 0.713 29 K HN 0.054 nan 8.250 nan 0.000 0.444 30 A N 0.472 123.237 122.820 -0.090 0.000 2.121 30 A HA -0.099 3.948 4.320 -0.454 0.000 0.218 30 A C 2.002 179.558 177.584 -0.046 0.000 1.154 30 A CA 1.860 53.870 52.037 -0.045 0.000 0.679 30 A CB -0.702 18.287 19.000 -0.019 0.000 0.795 30 A HN 0.664 nan 8.150 nan 0.000 0.458 31 T N -2.397 112.121 114.554 -0.061 0.000 3.065 31 T HA 0.318 4.395 4.350 -0.454 0.000 0.252 31 T C 0.593 175.260 174.700 -0.054 0.000 1.099 31 T CA -0.243 61.827 62.100 -0.049 0.000 1.063 31 T CB -0.552 68.289 68.868 -0.045 0.000 0.948 31 T HN 0.222 nan 8.240 nan 0.000 0.506 32 L N 2.958 124.138 121.223 -0.072 0.000 2.499 32 L HA 0.204 4.272 4.340 -0.454 0.000 0.273 32 L C 0.131 176.973 176.870 -0.047 0.000 1.195 32 L CA -0.376 54.423 54.840 -0.069 0.000 0.882 32 L CB 0.134 42.140 42.059 -0.089 0.000 1.133 32 L HN 0.209 nan 8.230 nan 0.000 0.483 33 D N 2.487 122.865 120.400 -0.038 0.000 2.382 33 D HA -0.023 4.345 4.640 -0.454 0.000 0.240 33 D C 1.094 177.379 176.300 -0.025 0.000 1.146 33 D CA -0.243 53.740 54.000 -0.028 0.000 0.897 33 D CB 0.919 41.705 40.800 -0.023 0.000 1.197 33 D HN 0.442 nan 8.370 nan 0.000 0.432 34 E N 1.123 121.312 120.200 -0.019 0.000 2.110 34 E HA -0.176 3.902 4.350 -0.454 0.000 0.193 34 E C 1.822 178.414 176.600 -0.014 0.000 0.988 34 E CA 0.959 57.349 56.400 -0.016 0.000 0.804 34 E CB -0.218 29.474 29.700 -0.012 0.000 0.745 34 E HN 0.534 nan 8.360 nan 0.000 0.458 35 A N 1.590 124.402 122.820 -0.013 0.000 1.933 35 A HA -0.212 3.835 4.320 -0.454 0.000 0.218 35 A C 2.039 179.616 177.584 -0.012 0.000 1.175 35 A CA 1.845 53.876 52.037 -0.010 0.000 0.628 35 A CB -0.418 18.576 19.000 -0.009 0.000 0.814 35 A HN 0.170 nan 8.150 nan 0.000 0.444 36 D N 0.099 120.489 120.400 -0.018 0.000 2.084 36 D HA -0.143 4.224 4.640 -0.454 0.000 0.196 36 D C 1.813 178.099 176.300 -0.023 0.000 0.985 36 D CA 1.200 55.186 54.000 -0.023 0.000 0.826 36 D CB -0.198 40.583 40.800 -0.033 0.000 0.978 36 D HN 0.233 nan 8.370 nan 0.000 0.456 37 I N 1.446 122.002 120.570 -0.024 0.000 2.151 37 I HA -0.244 3.654 4.170 -0.454 0.000 0.243 37 I C 1.895 178.007 176.117 -0.008 0.000 1.080 37 I CA 1.367 62.656 61.300 -0.019 0.000 1.339 37 I CB -1.238 36.751 38.000 -0.017 0.000 1.039 37 I HN 0.088 nan 8.210 nan 0.000 0.409 38 D N 0.276 120.672 120.400 -0.006 0.000 2.123 38 D HA -0.214 4.154 4.640 -0.454 0.000 0.196 38 D C 2.150 178.451 176.300 0.002 0.000 0.992 38 D CA 1.182 55.182 54.000 -0.000 0.000 0.833 38 D CB -0.119 40.681 40.800 -0.001 0.000 0.954 38 D HN 0.317 nan 8.370 nan 0.000 0.455 39 E N 0.891 121.091 120.200 -0.001 0.000 2.072 39 E HA -0.093 3.985 4.350 -0.454 0.000 0.191 39 E C 2.016 178.618 176.600 0.003 0.000 0.985 39 E CA 1.012 57.413 56.400 0.002 0.000 0.801 39 E CB 0.042 29.741 29.700 -0.002 0.000 0.750 39 E HN 0.140 nan 8.360 nan 0.000 0.452 40 R N -0.688 119.810 120.500 -0.004 0.000 2.081 40 R HA -0.055 4.013 4.340 -0.454 0.000 0.235 40 R C 2.288 178.589 176.300 0.002 0.000 1.131 40 R CA 1.694 57.790 56.100 -0.007 0.000 0.960 40 R CB -0.221 30.069 30.300 -0.018 0.000 0.856 40 R HN 0.272 nan 8.270 nan 0.000 0.436 41 M N 0.790 120.394 119.600 0.008 0.000 2.229 41 M HA -0.113 4.095 4.480 -0.454 0.000 0.264 41 M C 2.105 178.422 176.300 0.028 0.000 1.063 41 M CA 1.386 56.697 55.300 0.018 0.000 1.114 41 M CB -0.708 31.902 32.600 0.018 0.000 1.387 41 M HN 0.080 nan 8.290 nan 0.000 0.420 42 K N 0.884 121.299 120.400 0.025 0.000 2.032 42 K HA -0.158 3.889 4.320 -0.454 0.000 0.209 42 K C 1.958 178.586 176.600 0.047 0.000 1.048 42 K CA 1.306 57.612 56.287 0.032 0.000 0.927 42 K CB -0.141 32.373 32.500 0.024 0.000 0.712 42 K HN 0.288 nan 8.250 nan 0.000 0.441 43 L N 0.354 121.603 121.223 0.044 0.000 2.056 43 L HA -0.133 3.935 4.340 -0.454 0.000 0.207 43 L C 2.674 179.601 176.870 0.095 0.000 1.078 43 L CA 1.178 56.056 54.840 0.064 0.000 0.749 43 L CB -0.475 41.609 42.059 0.042 0.000 0.901 43 L HN 0.283 nan 8.230 nan 0.000 0.433 44 A N -0.580 122.275 122.820 0.058 0.000 1.930 44 A HA -0.254 3.793 4.320 -0.454 0.000 0.217 44 A C 2.203 179.867 177.584 0.134 0.000 1.175 44 A CA 1.659 53.733 52.037 0.062 0.000 0.627 44 A CB -0.442 18.562 19.000 0.006 0.000 0.815 44 A HN 0.370 nan 8.150 nan 0.000 0.443 45 Q N -0.111 119.748 119.800 0.098 0.000 2.079 45 Q HA 0.001 4.069 4.340 -0.454 0.000 0.200 45 Q C 2.059 178.126 176.000 0.112 0.000 0.974 45 Q CA 2.033 57.894 55.803 0.097 0.000 0.840 45 Q CB -0.599 28.177 28.738 0.063 0.000 0.898 45 Q HN 0.549 nan 8.270 nan 0.000 0.430 46 A N -0.421 122.465 122.820 0.110 0.000 1.933 46 A HA -0.162 3.886 4.320 -0.454 0.000 0.218 46 A C 1.991 179.652 177.584 0.128 0.000 1.175 46 A CA 1.400 53.495 52.037 0.098 0.000 0.628 46 A CB -0.996 18.054 19.000 0.084 0.000 0.814 46 A HN 0.563 nan 8.150 nan 0.000 0.444 47 F N 1.341 121.312 119.950 0.034 0.000 2.102 47 F HA -0.198 4.054 4.527 -0.458 0.000 0.298 47 F C 1.992 177.817 175.800 0.042 0.000 1.105 47 F CA 2.110 60.136 58.000 0.043 0.000 1.239 47 F CB -0.252 38.784 39.000 0.060 0.000 0.991 47 F HN 0.208 nan 8.300 nan 0.000 0.474 48 N N 0.639 119.522 118.700 0.306 0.000 2.142 48 N HA -0.153 4.315 4.740 -0.454 0.000 0.186 48 N C 1.374 176.922 175.510 0.064 0.000 1.023 48 N CA 1.543 54.710 53.050 0.195 0.000 0.852 48 N CB -0.614 37.990 38.487 0.195 0.000 0.998 48 N HN 0.302 nan 8.380 nan 0.000 0.424 49 D N -0.642 119.790 120.400 0.053 0.000 2.264 49 D HA -0.049 4.318 4.640 -0.454 0.000 0.208 49 D C 1.275 177.565 176.300 -0.017 0.000 0.966 49 D CA 0.793 54.806 54.000 0.022 0.000 0.864 49 D CB -0.204 40.613 40.800 0.029 0.000 0.933 49 D HN 0.323 nan 8.370 nan 0.000 0.499 50 S N -0.285 115.379 115.700 -0.060 0.000 2.572 50 S HA 0.128 4.326 4.470 -0.454 0.000 0.228 50 S C 0.542 175.031 174.600 -0.184 0.000 0.963 50 S CA -0.646 57.490 58.200 -0.106 0.000 0.939 50 S CB -0.125 63.011 63.200 -0.107 0.000 0.804 50 S HN 0.051 nan 8.310 nan 0.000 0.480 51 L N 3.426 124.536 121.223 -0.189 0.000 2.513 51 L HA 0.320 4.388 4.340 -0.454 0.000 0.272 51 L C 0.100 176.878 176.870 -0.153 0.000 1.187 51 L CA 0.264 54.957 54.840 -0.246 0.000 0.895 51 L CB 0.151 42.134 42.059 -0.126 0.000 1.147 51 L HN 0.209 nan 8.230 nan 0.000 0.483 52 N N 4.971 123.566 118.700 -0.174 0.000 2.482 52 N HA 0.001 4.468 4.740 -0.454 0.000 0.242 52 N C -0.451 175.005 175.510 -0.089 0.000 1.100 52 N CA 0.159 53.144 53.050 -0.109 0.000 0.946 52 N CB -0.065 38.358 38.487 -0.106 0.000 1.227 52 N HN 0.763 nan 8.380 nan 0.000 0.508 53 N N 3.791 122.459 118.700 -0.053 0.000 3.050 53 N HA 0.044 4.512 4.740 -0.454 0.000 0.289 53 N C -1.162 174.326 175.510 -0.037 0.000 1.209 53 N CA -0.128 52.900 53.050 -0.036 0.000 1.154 53 N CB 0.370 38.858 38.487 0.001 0.000 1.444 53 N HN 0.138 nan 8.380 nan 0.000 0.529 54 V N 3.490 123.365 119.914 -0.064 0.000 2.531 54 V HA 0.293 4.141 4.120 -0.454 0.000 0.301 54 V C -0.202 175.810 176.094 -0.136 0.000 1.034 54 V CA -0.649 61.615 62.300 -0.060 0.000 0.865 54 V CB 1.930 33.732 31.823 -0.034 0.000 0.995 54 V HN 0.016 nan 8.190 nan 0.000 0.424 55 V N 7.261 127.050 119.914 -0.207 0.000 2.529 55 V HA 0.108 3.955 4.120 -0.454 0.000 0.292 55 V C 1.708 177.541 176.094 -0.435 0.000 1.028 55 V CA 1.026 63.048 62.300 -0.464 0.000 1.074 55 V CB 1.181 32.444 31.823 -0.933 0.000 0.958 55 V HN 1.194 nan 8.190 nan 0.000 0.481 56 S N 3.748 119.235 115.700 -0.356 0.000 2.370 56 S HA 0.078 4.276 4.470 -0.454 0.000 0.226 56 S C 0.896 175.376 174.600 -0.201 0.000 1.033 56 S CA 0.711 58.771 58.200 -0.233 0.000 1.011 56 S CB -0.179 62.899 63.200 -0.203 0.000 0.852 56 S HN 1.598 nan 8.310 nan 0.000 0.457 57 G N 0.097 108.703 108.800 -0.325 0.000 2.324 57 G HA2 0.339 4.027 3.960 -0.454 0.000 0.293 57 G HA3 0.339 4.027 3.960 -0.454 0.000 0.293 57 G C -2.292 172.571 174.900 -0.062 0.000 1.297 57 G CA -0.511 44.535 45.100 -0.089 0.000 0.853 57 G HN 0.216 nan 8.290 nan 0.000 0.535 58 D N 0.188 120.712 120.400 0.208 0.000 2.317 58 D HA 0.549 4.916 4.640 -0.454 0.000 0.252 58 D C -1.035 175.290 176.300 0.041 0.000 1.174 58 D CA -1.702 52.423 54.000 0.210 0.000 0.866 58 D CB 1.864 42.848 40.800 0.307 0.000 1.127 58 D HN -0.000 nan 8.370 nan 0.000 0.467 59 P HA -0.112 nan 4.420 nan 0.000 0.218 59 P C 0.478 177.479 177.300 -0.499 0.000 1.146 59 P CA 0.942 63.747 63.100 -0.491 0.000 0.813 59 P CB 0.131 31.218 31.700 -1.022 0.000 0.778 60 W N -0.123 121.183 121.300 0.009 0.000 3.290 60 W HA 0.202 4.558 4.660 -0.506 0.000 0.287 60 W C 0.764 177.285 176.519 0.003 0.000 1.288 60 W CA 0.060 57.406 57.345 0.002 0.000 1.725 60 W CB -0.488 28.973 29.460 0.002 0.000 1.103 60 W HN 0.005 nan 8.180 nan 0.000 0.670 61 S N 0.229 116.014 115.700 0.140 0.000 2.603 61 S HA 0.080 4.278 4.470 -0.454 0.000 0.268 61 S C 1.210 175.838 174.600 0.045 0.000 1.317 61 S CA -0.328 57.927 58.200 0.092 0.000 1.012 61 S CB 1.816 65.063 63.200 0.079 0.000 0.926 61 S HN 0.014 nan 8.310 nan 0.000 0.539 62 E N 1.581 121.804 120.200 0.039 0.000 2.110 62 E HA -0.156 3.921 4.350 -0.454 0.000 0.193 62 E C 2.089 178.692 176.600 0.005 0.000 0.988 62 E CA 1.453 57.865 56.400 0.020 0.000 0.804 62 E CB -0.301 29.410 29.700 0.019 0.000 0.745 62 E HN 0.872 nan 8.360 nan 0.000 0.458 63 E N 0.453 120.658 120.200 0.008 0.000 2.077 63 E HA -0.154 3.923 4.350 -0.454 0.000 0.193 63 E C 1.942 178.533 176.600 -0.016 0.000 0.989 63 E CA 0.868 57.268 56.400 -0.000 0.000 0.800 63 E CB -0.359 29.346 29.700 0.008 0.000 0.746 63 E HN 0.252 nan 8.360 nan 0.000 0.452 64 M N 0.942 120.526 119.600 -0.026 0.000 2.236 64 M HA 0.042 4.250 4.480 -0.454 0.000 0.266 64 M C 2.071 178.321 176.300 -0.085 0.000 1.070 64 M CA 0.986 56.248 55.300 -0.062 0.000 1.137 64 M CB -0.610 31.936 32.600 -0.089 0.000 1.378 64 M HN 0.043 nan 8.290 nan 0.000 0.426 65 K N 0.393 120.747 120.400 -0.077 0.000 2.113 65 K HA -0.145 3.903 4.320 -0.454 0.000 0.208 65 K C 1.551 178.116 176.600 -0.058 0.000 1.047 65 K CA 1.014 57.253 56.287 -0.080 0.000 0.928 65 K CB -0.038 32.437 32.500 -0.043 0.000 0.716 65 K HN 0.164 nan 8.250 nan 0.000 0.446 66 K N 1.086 121.462 120.400 -0.039 0.000 2.444 66 K HA 0.074 4.122 4.320 -0.454 0.000 0.193 66 K C 0.162 176.746 176.600 -0.026 0.000 1.024 66 K CA 0.257 56.527 56.287 -0.028 0.000 1.077 66 K CB 0.227 32.717 32.500 -0.017 0.000 0.833 66 K HN 0.033 nan 8.250 nan 0.000 0.517 67 K N 1.193 121.574 120.400 -0.032 0.000 2.380 67 K HA 0.081 4.128 4.320 -0.454 0.000 0.267 67 K C 0.953 177.544 176.600 -0.015 0.000 0.990 67 K CA 0.141 56.415 56.287 -0.021 0.000 0.946 67 K CB 0.522 33.009 32.500 -0.022 0.000 0.937 67 K HN 0.123 nan 8.250 nan 0.000 0.491 68 G N 1.446 110.244 108.800 -0.003 0.000 2.553 68 G HA2 0.106 3.793 3.960 -0.454 0.000 0.278 68 G HA3 0.106 3.793 3.960 -0.454 0.000 0.278 68 G C -0.212 174.693 174.900 0.009 0.000 1.349 68 G CA -0.562 44.538 45.100 0.000 0.000 1.037 68 G HN 0.392 nan 8.290 nan 0.000 0.508 69 R N -0.239 120.266 120.500 0.008 0.000 2.538 69 R HA 0.216 4.284 4.340 -0.454 0.000 0.282 69 R C 0.314 176.635 176.300 0.035 0.000 1.009 69 R CA 0.167 56.272 56.100 0.009 0.000 1.063 69 R CB 0.416 30.718 30.300 0.003 0.000 0.945 69 R HN 0.488 nan 8.270 nan 0.000 0.414 70 A N 3.370 126.210 122.820 0.034 0.000 2.276 70 A HA 0.203 4.250 4.320 -0.454 0.000 0.300 70 A C 0.447 178.011 177.584 -0.033 0.000 1.235 70 A CA -0.402 51.679 52.037 0.073 0.000 0.867 70 A CB 0.366 19.427 19.000 0.102 0.000 1.137 70 A HN 0.798 nan 8.150 nan 0.000 0.527 71 E N 1.329 121.548 120.200 0.033 0.000 2.526 71 E HA 0.013 4.091 4.350 -0.454 0.000 0.208 71 E C 0.347 176.924 176.600 -0.039 0.000 0.997 71 E CA 0.201 56.588 56.400 -0.022 0.000 0.961 71 E CB 0.162 29.880 29.700 0.030 0.000 1.030 71 E HN 0.989 nan 8.360 nan 0.000 0.483 72 Y N -1.237 119.061 120.300 -0.003 0.000 2.571 72 Y HA 0.208 4.487 4.550 -0.451 0.000 0.294 72 Y C 1.452 177.195 175.900 -0.261 0.000 1.141 72 Y CA 0.626 58.709 58.100 -0.027 0.000 1.308 72 Y CB -0.021 38.499 38.460 0.101 0.000 1.002 72 Y HN -0.059 nan 8.280 nan 0.000 0.551 73 A N 0.440 122.866 122.820 -0.657 0.000 2.594 73 A HA 0.355 4.402 4.320 -0.454 0.000 0.287 73 A C 1.510 178.901 177.584 -0.322 0.000 1.227 73 A CA -0.521 51.177 52.037 -0.566 0.000 0.952 73 A CB -0.139 18.429 19.000 -0.719 0.000 1.161 73 A HN 0.193 nan 8.150 nan 0.000 0.524 74 R N 0.683 121.052 120.500 -0.218 0.000 2.127 74 R HA -0.175 3.893 4.340 -0.454 0.000 0.238 74 R C 2.131 178.373 176.300 -0.097 0.000 1.134 74 R CA 1.702 57.727 56.100 -0.126 0.000 0.975 74 R CB -0.631 29.625 30.300 -0.073 0.000 0.865 74 R HN 0.772 nan 8.270 nan 0.000 0.447 75 M N -0.342 119.199 119.600 -0.100 0.000 2.279 75 M HA -0.094 4.113 4.480 -0.454 0.000 0.264 75 M C 1.463 177.724 176.300 -0.066 0.000 1.062 75 M CA 1.767 57.027 55.300 -0.068 0.000 1.099 75 M CB -0.827 31.742 32.600 -0.050 0.000 1.394 75 M HN 0.063 nan 8.290 nan 0.000 0.426 76 L N 0.206 121.374 121.223 -0.092 0.000 2.592 76 L HA 0.226 4.293 4.340 -0.454 0.000 0.227 76 L C 0.286 177.156 176.870 0.000 0.000 1.127 76 L CA -0.081 54.727 54.840 -0.052 0.000 0.884 76 L CB -0.013 41.989 42.059 -0.095 0.000 1.065 76 L HN 0.340 nan 8.230 nan 0.000 0.457 77 E N 0.863 121.045 120.200 -0.029 0.000 2.249 77 E HA 0.442 4.520 4.350 -0.454 0.000 0.280 77 E C -0.663 175.936 176.600 -0.002 0.000 1.016 77 E CA -0.330 56.075 56.400 0.009 0.000 0.830 77 E CB 2.138 31.820 29.700 -0.030 0.000 1.081 77 E HN 0.110 nan 8.360 nan 0.000 0.395 78 I N 2.346 122.944 120.570 0.046 0.000 2.389 78 I HA 0.159 4.057 4.170 -0.454 0.000 0.288 78 I C -0.402 175.687 176.117 -0.045 0.000 0.999 78 I CA -0.590 60.625 61.300 -0.140 0.000 1.129 78 I CB 0.781 38.621 38.000 -0.267 0.000 1.288 78 I HN 0.707 nan 8.210 nan 0.000 0.444 79 H N 4.853 123.956 119.070 0.055 0.000 2.527 79 H HA -0.210 4.074 4.556 -0.454 0.000 0.321 79 H C 0.548 175.934 175.328 0.098 0.000 1.092 79 H CA 0.721 56.808 56.048 0.066 0.000 1.118 79 H CB -1.150 28.651 29.762 0.066 0.000 1.536 79 H HN 0.755 nan 8.280 nan 0.000 0.407 80 E N -2.496 117.798 120.200 0.156 0.000 3.916 80 E HA -0.273 3.805 4.350 -0.454 0.000 0.331 80 E C 0.067 176.733 176.600 0.111 0.000 0.729 80 E CA 1.078 57.569 56.400 0.151 0.000 1.222 80 E CB -0.352 29.476 29.700 0.213 0.000 1.633 80 E HN 0.606 nan 8.360 nan 0.000 0.437 81 R N 0.592 121.106 120.500 0.023 0.000 2.346 81 R HA 0.349 4.417 4.340 -0.454 0.000 0.311 81 R C 1.417 177.652 176.300 -0.107 0.000 0.983 81 R CA 0.071 56.029 56.100 -0.237 0.000 0.880 81 R CB 0.520 30.654 30.300 -0.275 0.000 1.100 81 R HN 0.192 nan 8.270 nan 0.000 0.453 82 M N -0.060 119.400 119.600 -0.234 0.000 2.495 82 M HA 0.309 4.517 4.480 -0.454 0.000 0.237 82 M C 0.440 176.593 176.300 -0.245 0.000 1.131 82 M CA 0.506 55.721 55.300 -0.142 0.000 1.032 82 M CB 0.732 33.225 32.600 -0.178 0.000 1.513 82 M HN 0.710 nan 8.290 nan 0.000 0.488 83 G N 0.436 108.843 108.800 -0.656 0.000 2.332 83 G HA2 0.172 3.860 3.960 -0.454 0.000 0.265 83 G HA3 0.172 3.860 3.960 -0.454 0.000 0.265 83 G C -1.725 172.798 174.900 -0.628 0.000 1.329 83 G CA -0.412 44.090 45.100 -0.997 0.000 0.949 83 G HN 0.795 nan 8.290 nan 0.000 0.476 84 H N -2.008 116.806 119.070 -0.428 0.000 3.046 84 H HA 0.670 4.954 4.556 -0.455 0.000 0.361 84 H C -1.767 173.564 175.328 0.005 0.000 1.235 84 H CA -0.731 55.171 56.048 -0.244 0.000 1.146 84 H CB 1.357 30.935 29.762 -0.305 0.000 1.859 84 H HN 0.743 nan 8.280 nan 0.000 0.548 85 V N 1.931 121.929 119.914 0.140 0.000 2.347 85 V HA 0.191 4.038 4.120 -0.454 0.000 0.280 85 V C 0.313 176.567 176.094 0.267 0.000 1.021 85 V CA -0.478 61.949 62.300 0.211 0.000 0.847 85 V CB 1.263 33.195 31.823 0.182 0.000 0.990 85 V HN 0.808 nan 8.190 nan 0.000 0.444 86 E N 5.467 125.882 120.200 0.359 0.000 2.133 86 E HA 0.553 4.631 4.350 -0.454 0.000 0.274 86 E C -1.143 175.685 176.600 0.379 0.000 0.930 86 E CA -0.585 56.031 56.400 0.359 0.000 0.770 86 E CB 1.221 31.188 29.700 0.444 0.000 1.104 86 E HN 0.695 nan 8.360 nan 0.000 0.403 87 I N 6.658 127.386 120.570 0.264 0.000 2.595 87 I HA 0.225 4.123 4.170 -0.454 0.000 0.275 87 I C -2.093 174.135 176.117 0.185 0.000 1.092 87 I CA -2.107 59.328 61.300 0.226 0.000 1.145 87 I CB 1.391 39.443 38.000 0.087 0.000 1.276 87 I HN 0.389 nan 8.210 nan 0.000 0.497 88 P HA -0.188 nan 4.420 nan 0.000 0.216 88 P C 1.796 179.162 177.300 0.109 0.000 1.153 88 P CA 0.976 64.168 63.100 0.153 0.000 0.858 88 P CB 0.456 32.255 31.700 0.164 0.000 0.789 89 V N 0.110 120.087 119.914 0.106 0.000 2.913 89 V HA -0.120 3.728 4.120 -0.454 0.000 0.260 89 V C 1.594 177.718 176.094 0.051 0.000 1.098 89 V CA 1.477 63.819 62.300 0.070 0.000 1.121 89 V CB -0.948 30.913 31.823 0.063 0.000 0.714 89 V HN 0.108 nan 8.190 nan 0.000 0.487 90 I N -3.747 116.855 120.570 0.053 0.000 3.947 90 I HA 0.452 4.349 4.170 -0.454 0.000 0.327 90 I C 0.511 176.662 176.117 0.057 0.000 1.519 90 I CA 0.139 61.463 61.300 0.041 0.000 1.122 90 I CB 0.105 38.117 38.000 0.020 0.000 1.146 90 I HN 0.188 nan 8.210 nan 0.000 0.442 91 D N 1.835 122.276 120.400 0.069 0.000 2.689 91 D HA -0.160 4.208 4.640 -0.454 0.000 0.237 91 D C -0.654 175.695 176.300 0.082 0.000 1.148 91 D CA 0.528 54.571 54.000 0.071 0.000 0.656 91 D CB -0.837 39.996 40.800 0.054 0.000 1.050 91 D HN 0.250 nan 8.370 nan 0.000 0.426 92 V N 1.002 120.978 119.914 0.103 0.000 2.547 92 V HA 0.581 4.429 4.120 -0.454 0.000 0.299 92 V C 0.239 176.417 176.094 0.141 0.000 1.040 92 V CA -0.407 61.970 62.300 0.128 0.000 0.913 92 V CB 2.014 33.934 31.823 0.161 0.000 0.992 92 V HN 0.250 nan 8.190 nan 0.000 0.449 93 D N 3.715 124.188 120.400 0.122 0.000 2.319 93 D HA 0.373 4.740 4.640 -0.454 0.000 0.237 93 D C -1.655 174.691 176.300 0.077 0.000 1.353 93 D CA -0.264 53.809 54.000 0.122 0.000 0.992 93 D CB 1.477 42.323 40.800 0.077 0.000 1.368 93 D HN 0.291 nan 8.370 nan 0.000 0.564 94 L N 4.575 125.864 121.223 0.111 0.000 2.333 94 L HA 0.650 4.717 4.340 -0.454 0.000 0.280 94 L C -2.528 174.349 176.870 0.012 0.000 1.004 94 L CA -1.969 52.905 54.840 0.056 0.000 0.820 94 L CB 2.012 44.112 42.059 0.068 0.000 1.247 94 L HN 0.128 nan 8.230 nan 0.000 0.416 95 P HA 0.159 nan 4.420 nan 0.000 0.269 95 P C -1.212 175.936 177.300 -0.254 0.000 1.209 95 P CA -0.122 62.853 63.100 -0.207 0.000 0.776 95 P CB 0.730 32.275 31.700 -0.257 0.000 0.876 96 V N 3.994 123.684 119.914 -0.374 0.000 2.417 96 V HA 0.358 4.205 4.120 -0.454 0.000 0.291 96 V C -0.486 175.344 176.094 -0.441 0.000 1.024 96 V CA -0.329 61.814 62.300 -0.263 0.000 0.861 96 V CB 0.547 32.287 31.823 -0.139 0.000 0.985 96 V HN 0.423 nan 8.190 nan 0.000 0.436 97 Y N 1.749 122.015 120.300 -0.058 0.000 2.528 97 Y HA 0.730 5.006 4.550 -0.457 0.000 0.335 97 Y C 0.648 176.514 175.900 -0.057 0.000 1.093 97 Y CA -0.828 57.232 58.100 -0.066 0.000 1.134 97 Y CB 1.521 39.944 38.460 -0.062 0.000 1.253 97 Y HN 0.700 nan 8.280 nan 0.000 0.478 98 A N 1.485 124.326 122.820 0.036 0.000 2.440 98 A HA 0.529 4.577 4.320 -0.454 0.000 0.251 98 A C 0.781 178.406 177.584 0.069 0.000 1.089 98 A CA 0.524 52.503 52.037 -0.096 0.000 0.779 98 A CB -0.930 17.791 19.000 -0.466 0.000 1.022 98 A HN 1.416 nan 8.150 nan 0.000 0.492 99 G N 1.140 110.099 108.800 0.264 0.000 2.796 99 G HA2 0.083 3.770 3.960 -0.454 0.000 0.226 99 G HA3 0.083 3.770 3.960 -0.454 0.000 0.226 99 G C 0.319 175.245 174.900 0.044 0.000 1.381 99 G CA 0.624 45.849 45.100 0.209 0.000 0.867 99 G HN 2.293 nan 8.290 nan 0.000 0.552 100 T N -2.731 111.796 114.554 -0.045 0.000 3.460 100 T HA 0.750 4.827 4.350 -0.454 0.000 0.304 100 T C 0.810 175.395 174.700 -0.192 0.000 0.991 100 T CA 1.234 63.238 62.100 -0.160 0.000 0.975 100 T CB 0.282 68.999 68.868 -0.252 0.000 1.196 100 T HN 2.217 nan 8.240 nan 0.000 0.490 101 A N 1.308 124.054 122.820 -0.123 0.000 2.386 101 A HA 0.437 4.484 4.320 -0.454 0.000 0.246 101 A C 1.537 179.035 177.584 -0.143 0.000 1.089 101 A CA 0.060 52.025 52.037 -0.121 0.000 0.790 101 A CB 0.153 19.107 19.000 -0.077 0.000 1.042 101 A HN 0.557 nan 8.150 nan 0.000 0.497 102 E N -0.237 119.891 120.200 -0.121 0.000 2.085 102 E HA -0.245 3.833 4.350 -0.454 0.000 0.194 102 E C 1.690 178.227 176.600 -0.105 0.000 0.994 102 E CA 1.774 58.110 56.400 -0.107 0.000 0.801 102 E CB -0.065 29.595 29.700 -0.067 0.000 0.743 102 E HN 0.821 nan 8.360 nan 0.000 0.453 103 E N -0.347 119.789 120.200 -0.107 0.000 2.150 103 E HA -0.153 3.925 4.350 -0.454 0.000 0.193 103 E C 2.042 178.529 176.600 -0.188 0.000 0.985 103 E CA 1.000 57.323 56.400 -0.128 0.000 0.814 103 E CB 0.221 29.849 29.700 -0.121 0.000 0.752 103 E HN 0.195 nan 8.360 nan 0.000 0.466 104 V N 1.180 120.977 119.914 -0.195 0.000 2.358 104 V HA -0.233 3.614 4.120 -0.454 0.000 0.246 104 V C 2.302 178.288 176.094 -0.181 0.000 1.047 104 V CA 1.263 63.415 62.300 -0.247 0.000 1.035 104 V CB -0.282 31.454 31.823 -0.145 0.000 0.658 104 V HN 0.352 nan 8.190 nan 0.000 0.452 105 L N -0.556 120.578 121.223 -0.147 0.000 2.376 105 L HA -0.156 3.911 4.340 -0.454 0.000 0.219 105 L C 2.482 179.311 176.870 -0.069 0.000 1.133 105 L CA 1.077 55.850 54.840 -0.111 0.000 0.816 105 L CB -0.533 41.443 42.059 -0.138 0.000 0.933 105 L HN 0.428 nan 8.230 nan 0.000 0.449 106 Q N -0.436 119.313 119.800 -0.086 0.000 2.230 106 Q HA -0.176 3.891 4.340 -0.454 0.000 0.202 106 Q C 1.974 177.930 176.000 -0.074 0.000 0.963 106 Q CA 1.119 56.883 55.803 -0.065 0.000 0.866 106 Q CB 0.115 28.811 28.738 -0.070 0.000 0.931 106 Q HN 0.596 nan 8.270 nan 0.000 0.452 107 Q N -1.301 118.423 119.800 -0.126 0.000 2.373 107 Q HA 0.162 4.230 4.340 -0.454 0.000 0.210 107 Q C 0.699 176.708 176.000 0.015 0.000 0.913 107 Q CA 0.635 56.364 55.803 -0.123 0.000 0.911 107 Q CB 1.140 29.648 28.738 -0.384 0.000 1.040 107 Q HN 0.292 nan 8.270 nan 0.000 0.521 108 G N 0.139 108.957 108.800 0.029 0.000 2.485 108 G HA2 0.491 4.179 3.960 -0.454 0.000 0.182 108 G HA3 0.491 4.179 3.960 -0.454 0.000 0.182 108 G C -1.796 173.103 174.900 -0.000 0.000 1.172 108 G CA -0.283 44.877 45.100 0.099 0.000 0.996 108 G HN 0.164 nan 8.290 nan 0.000 0.496 109 A N -0.886 121.931 122.820 -0.004 0.000 2.295 109 A HA 0.858 4.906 4.320 -0.454 0.000 0.318 109 A C 0.368 177.964 177.584 0.021 0.000 1.134 109 A CA 0.312 52.279 52.037 -0.117 0.000 0.827 109 A CB 1.124 20.012 19.000 -0.186 0.000 1.136 109 A HN 2.007 nan 8.150 nan 0.000 0.493 110 G N 0.190 108.971 108.800 -0.032 0.000 2.461 110 G HA2 0.500 4.187 3.960 -0.454 0.000 0.323 110 G HA3 0.500 4.187 3.960 -0.454 0.000 0.323 110 G C -0.594 174.324 174.900 0.030 0.000 1.229 110 G CA -0.373 44.738 45.100 0.018 0.000 0.941 110 G HN 0.860 nan 8.290 nan 0.000 0.477 111 H N 2.818 121.898 119.070 0.017 0.000 2.722 111 H HA 0.158 4.448 4.556 -0.443 0.000 0.328 111 H C -0.615 174.745 175.328 0.055 0.000 1.067 111 H CA -0.470 55.604 56.048 0.044 0.000 1.447 111 H CB 1.560 31.369 29.762 0.079 0.000 1.469 111 H HN 0.277 nan 8.280 nan 0.000 0.544 112 L N 5.990 126.835 121.223 -0.631 0.000 2.407 112 L HA 0.082 4.150 4.340 -0.454 0.000 0.282 112 L C 0.469 177.015 176.870 -0.539 0.000 1.110 112 L CA 0.165 54.723 54.840 -0.470 0.000 0.863 112 L CB 0.105 41.939 42.059 -0.376 0.000 1.207 112 L HN 0.698 nan 8.230 nan 0.000 0.454 113 E N 3.870 123.903 120.200 -0.279 0.000 2.414 113 E HA 0.334 4.411 4.350 -0.454 0.000 0.263 113 E C 1.022 177.456 176.600 -0.276 0.000 1.000 113 E CA 0.928 57.142 56.400 -0.309 0.000 0.914 113 E CB 0.334 29.818 29.700 -0.361 0.000 0.948 113 E HN 0.909 nan 8.360 nan 0.000 0.444 114 G N 2.931 111.611 108.800 -0.200 0.000 2.238 114 G HA2 -0.267 3.421 3.960 -0.454 0.000 0.217 114 G HA3 -0.267 3.421 3.960 -0.454 0.000 0.217 114 G C 0.356 175.202 174.900 -0.089 0.000 0.996 114 G CA 0.256 45.266 45.100 -0.150 0.000 0.632 114 G HN 0.802 nan 8.290 nan 0.000 0.503 115 T N -0.544 113.961 114.554 -0.081 0.000 2.912 115 T HA 0.701 4.778 4.350 -0.454 0.000 0.280 115 T C 0.648 175.487 174.700 0.231 0.000 0.989 115 T CA 0.526 62.619 62.100 -0.012 0.000 0.995 115 T CB 1.683 70.457 68.868 -0.157 0.000 1.077 115 T HN 0.628 nan 8.240 nan 0.000 0.531 116 S N 1.037 116.879 115.700 0.237 0.000 2.568 116 S HA 0.223 4.421 4.470 -0.454 0.000 0.282 116 S C 0.525 175.341 174.600 0.360 0.000 1.338 116 S CA -0.680 57.697 58.200 0.295 0.000 1.045 116 S CB -0.270 63.069 63.200 0.232 0.000 0.873 116 S HN 0.538 nan 8.310 nan 0.000 0.516 117 L N 4.019 125.379 121.223 0.229 0.000 2.461 117 L HA 0.184 4.251 4.340 -0.454 0.000 0.272 117 L C -1.596 175.292 176.870 0.030 0.000 1.197 117 L CA -1.472 53.342 54.840 -0.044 0.000 0.836 117 L CB -0.013 41.981 42.059 -0.108 0.000 1.105 117 L HN 0.442 nan 8.230 nan 0.000 0.477 118 P HA 0.063 nan 4.420 nan 0.000 0.230 118 P C 0.323 177.660 177.300 0.061 0.000 1.791 118 P CA 0.326 63.455 63.100 0.049 0.000 1.020 118 P CB -0.406 31.311 31.700 0.029 0.000 1.977 119 I N -3.166 117.453 120.570 0.082 0.000 4.240 119 I HA 0.434 4.331 4.170 -0.454 0.000 0.331 119 I C 0.717 176.897 176.117 0.104 0.000 1.381 119 I CA -0.373 60.977 61.300 0.083 0.000 1.136 119 I CB 0.224 38.260 38.000 0.060 0.000 1.137 119 I HN 0.199 nan 8.210 nan 0.000 0.411 120 G N 1.374 110.260 108.800 0.142 0.000 2.752 120 G HA2 0.257 3.944 3.960 -0.454 0.000 0.234 120 G HA3 0.257 3.944 3.960 -0.454 0.000 0.234 120 G C 0.105 175.055 174.900 0.082 0.000 1.367 120 G CA -0.073 45.112 45.100 0.143 0.000 0.879 120 G HN 1.756 nan 8.290 nan 0.000 0.563 121 G N -1.171 107.654 108.800 0.040 0.000 2.406 121 G HA2 0.444 4.131 3.960 -0.454 0.000 0.680 121 G HA3 0.444 4.131 3.960 -0.454 0.000 0.680 121 G C -0.218 174.682 174.900 0.000 0.000 1.338 121 G CA 0.431 45.542 45.100 0.019 0.000 0.941 121 G HN 2.476 nan 8.290 nan 0.000 0.633 122 N N -0.219 118.474 118.700 -0.010 0.000 2.412 122 N HA 0.216 4.684 4.740 -0.454 0.000 0.254 122 N C 0.557 176.070 175.510 0.005 0.000 1.232 122 N CA 0.989 54.026 53.050 -0.023 0.000 0.880 122 N CB 0.836 39.307 38.487 -0.027 0.000 1.076 122 N HN 1.685 nan 8.380 nan 0.000 0.458 123 S N -1.085 114.620 115.700 0.007 0.000 3.711 123 S HA -0.148 4.050 4.470 -0.454 0.000 0.374 123 S C -0.097 174.559 174.600 0.093 0.000 0.969 123 S CA 0.918 59.151 58.200 0.056 0.000 1.198 123 S CB -2.085 61.142 63.200 0.045 0.000 0.903 123 S HN 1.117 nan 8.310 nan 0.000 0.493 124 T N -1.395 113.223 114.554 0.108 0.000 2.900 124 T HA 0.701 4.779 4.350 -0.454 0.000 0.295 124 T C -0.976 173.875 174.700 0.253 0.000 1.044 124 T CA -0.726 61.471 62.100 0.161 0.000 0.995 124 T CB 2.249 71.199 68.868 0.137 0.000 1.072 124 T HN 0.473 nan 8.240 nan 0.000 0.473 125 H N 0.568 119.732 119.070 0.158 0.000 3.277 125 H HA 0.573 4.861 4.556 -0.446 0.000 0.329 125 H C -1.014 174.399 175.328 0.142 0.000 1.034 125 H CA -0.826 55.329 56.048 0.179 0.000 1.530 125 H CB 0.773 30.652 29.762 0.195 0.000 1.837 125 H HN 1.094 nan 8.280 nan 0.000 0.493 126 A N 4.351 127.379 122.820 0.346 0.000 2.306 126 A HA 0.593 4.641 4.320 -0.454 0.000 0.314 126 A C -0.750 176.915 177.584 0.134 0.000 1.164 126 A CA -0.539 51.634 52.037 0.227 0.000 0.822 126 A CB 1.184 20.320 19.000 0.227 0.000 1.130 126 A HN 0.372 nan 8.150 nan 0.000 0.496 127 V N 3.505 123.411 119.914 -0.013 0.000 2.487 127 V HA 0.450 4.297 4.120 -0.454 0.000 0.298 127 V C -0.438 175.631 176.094 -0.042 0.000 1.028 127 V CA -0.160 62.101 62.300 -0.065 0.000 0.860 127 V CB 1.345 33.057 31.823 -0.186 0.000 0.991 127 V HN 0.742 nan 8.190 nan 0.000 0.427 128 I N 4.262 124.857 120.570 0.041 0.000 2.436 128 I HA 0.550 4.447 4.170 -0.454 0.000 0.289 128 I C 0.091 176.291 176.117 0.138 0.000 1.010 128 I CA -0.299 61.049 61.300 0.081 0.000 1.098 128 I CB 2.423 40.494 38.000 0.120 0.000 1.266 128 I HN 0.739 nan 8.210 nan 0.000 0.434 129 T N 2.817 117.401 114.554 0.050 0.000 2.885 129 T HA 0.935 5.013 4.350 -0.454 0.000 0.285 129 T C -0.562 174.063 174.700 -0.124 0.000 1.019 129 T CA -0.663 61.481 62.100 0.074 0.000 1.010 129 T CB 2.263 71.114 68.868 -0.028 0.000 1.022 129 T HN 0.780 nan 8.240 nan 0.000 0.466 130 A N 1.997 124.746 122.820 -0.119 0.000 2.602 130 A HA 0.688 4.735 4.320 -0.454 0.000 0.290 130 A C -0.977 176.689 177.584 0.137 0.000 1.114 130 A CA -0.935 50.923 52.037 -0.299 0.000 0.683 130 A CB 1.069 19.385 19.000 -1.141 0.000 1.281 130 A HN 0.812 nan 8.150 nan 0.000 0.416 131 D N 0.134 120.622 120.400 0.147 0.000 2.384 131 D HA 0.541 4.908 4.640 -0.454 0.000 0.244 131 D C -0.180 176.208 176.300 0.146 0.000 1.251 131 D CA 0.825 54.969 54.000 0.240 0.000 0.961 131 D CB 1.331 42.245 40.800 0.189 0.000 1.116 131 D HN 0.515 nan 8.370 nan 0.000 0.484 132 T N -2.221 112.384 114.554 0.084 0.000 2.923 132 T HA 0.475 4.553 4.350 -0.454 0.000 0.311 132 T C 0.420 175.146 174.700 0.043 0.000 1.183 132 T CA 0.300 62.453 62.100 0.088 0.000 1.020 132 T CB 1.093 70.014 68.868 0.088 0.000 1.165 132 T HN 0.495 nan 8.240 nan 0.000 0.482 133 G N 2.306 111.160 108.800 0.090 0.000 2.159 133 G HA2 -0.173 3.515 3.960 -0.454 0.000 0.256 133 G HA3 -0.173 3.515 3.960 -0.454 0.000 0.256 133 G C 0.063 174.976 174.900 0.021 0.000 0.977 133 G CA 0.400 45.530 45.100 0.049 0.000 0.652 133 G HN 0.820 nan 8.290 nan 0.000 0.531 134 L N 0.778 122.025 121.223 0.039 0.000 2.395 134 L HA 0.320 4.388 4.340 -0.454 0.000 0.269 134 L C 0.005 176.896 176.870 0.034 0.000 1.133 134 L CA -1.531 53.326 54.840 0.028 0.000 0.812 134 L CB 0.708 42.788 42.059 0.035 0.000 1.125 134 L HN -0.030 nan 8.230 nan 0.000 0.452 135 P HA -0.066 nan 4.420 nan 0.000 0.229 135 P C 1.015 178.330 177.300 0.025 0.000 1.160 135 P CA 0.909 64.024 63.100 0.026 0.000 0.777 135 P CB 0.151 31.860 31.700 0.016 0.000 0.814 136 T N -4.164 110.404 114.554 0.023 0.000 3.001 136 T HA 0.574 4.652 4.350 -0.454 0.000 0.251 136 T C 0.648 175.361 174.700 0.022 0.000 1.040 136 T CA 0.070 62.182 62.100 0.019 0.000 0.985 136 T CB 0.124 69.000 68.868 0.012 0.000 1.011 136 T HN 0.152 nan 8.240 nan 0.000 0.509 137 A N 1.502 124.339 122.820 0.029 0.000 2.540 137 A HA 0.589 4.637 4.320 -0.454 0.000 0.297 137 A C 0.660 178.272 177.584 0.047 0.000 1.056 137 A CA -0.668 51.389 52.037 0.032 0.000 0.700 137 A CB 1.329 20.343 19.000 0.023 0.000 1.280 137 A HN 0.225 nan 8.150 nan 0.000 0.398 138 K N 2.165 122.598 120.400 0.056 0.000 2.217 138 K HA 0.005 4.052 4.320 -0.454 0.000 0.202 138 K C 1.022 177.683 176.600 0.102 0.000 1.051 138 K CA 1.134 57.468 56.287 0.078 0.000 0.952 138 K CB -0.388 32.159 32.500 0.079 0.000 0.736 138 K HN 0.594 nan 8.250 nan 0.000 0.453 139 M N 0.052 119.702 119.600 0.082 0.000 7.319 139 M HA -0.289 3.919 4.480 -0.454 0.000 0.330 139 M C 0.732 177.180 176.300 0.247 0.000 0.480 139 M CA 1.705 57.041 55.300 0.060 0.000 1.311 139 M CB -1.886 30.714 32.600 0.001 0.000 0.421 139 M HN 0.262 nan 8.290 nan 0.000 0.884 140 F N 1.181 121.166 119.950 0.059 0.000 2.713 140 F HA 0.219 4.470 4.527 -0.461 0.000 0.294 140 F C 2.033 177.858 175.800 0.042 0.000 1.152 140 F CA 0.310 58.335 58.000 0.042 0.000 1.385 140 F CB -1.252 37.774 39.000 0.043 0.000 0.981 140 F HN 0.432 nan 8.300 nan 0.000 0.514 141 T N -0.573 114.114 114.554 0.221 0.000 2.737 141 T HA -0.198 3.879 4.350 -0.454 0.000 0.269 141 T C 1.311 176.068 174.700 0.096 0.000 1.040 141 T CA 1.789 63.984 62.100 0.158 0.000 1.142 141 T CB -0.046 68.909 68.868 0.144 0.000 0.861 141 T HN 0.160 nan 8.240 nan 0.000 0.456 142 D N 0.321 120.765 120.400 0.072 0.000 2.328 142 D HA 0.156 4.523 4.640 -0.454 0.000 0.221 142 D C 1.648 177.932 176.300 -0.027 0.000 1.072 142 D CA -0.071 53.937 54.000 0.014 0.000 0.850 142 D CB 0.038 40.849 40.800 0.017 0.000 0.922 142 D HN 0.210 nan 8.370 nan 0.000 0.516 143 L N 0.691 121.885 121.223 -0.048 0.000 2.127 143 L HA -0.157 3.911 4.340 -0.454 0.000 0.211 143 L C 2.336 179.147 176.870 -0.099 0.000 1.089 143 L CA 1.375 56.119 54.840 -0.160 0.000 0.757 143 L CB -0.676 41.222 42.059 -0.269 0.000 0.899 143 L HN -0.027 nan 8.230 nan 0.000 0.434 144 T N -1.211 113.313 114.554 -0.050 0.000 2.802 144 T HA -0.271 3.807 4.350 -0.454 0.000 0.269 144 T C 1.852 176.524 174.700 -0.046 0.000 1.062 144 T CA 1.760 63.835 62.100 -0.042 0.000 1.133 144 T CB -0.170 68.677 68.868 -0.035 0.000 0.852 144 T HN 0.431 nan 8.240 nan 0.000 0.485 145 K N 0.065 120.437 120.400 -0.047 0.000 2.366 145 K HA 0.171 4.218 4.320 -0.454 0.000 0.198 145 K C 0.647 177.230 176.600 -0.028 0.000 1.044 145 K CA 0.113 56.378 56.287 -0.036 0.000 0.973 145 K CB -0.031 32.452 32.500 -0.029 0.000 0.767 145 K HN 0.401 nan 8.250 nan 0.000 0.475 146 L N 2.090 123.290 121.223 -0.039 0.000 2.456 146 L HA 0.041 4.108 4.340 -0.454 0.000 0.272 146 L C 0.203 177.067 176.870 -0.010 0.000 1.189 146 L CA 0.453 55.279 54.840 -0.023 0.000 0.846 146 L CB 0.254 42.286 42.059 -0.045 0.000 1.111 146 L HN 0.021 nan 8.230 nan 0.000 0.475 147 K N 1.322 121.727 120.400 0.008 0.000 2.340 147 K HA 0.472 4.519 4.320 -0.454 0.000 0.244 147 K C -0.890 175.724 176.600 0.024 0.000 0.973 147 K CA -0.972 55.321 56.287 0.010 0.000 0.828 147 K CB 2.552 35.056 32.500 0.007 0.000 1.226 147 K HN 0.417 nan 8.250 nan 0.000 0.437 148 V N -0.507 119.419 119.914 0.020 0.000 2.720 148 V HA 0.248 4.095 4.120 -0.454 0.000 0.307 148 V C 0.962 177.070 176.094 0.022 0.000 1.071 148 V CA 1.150 63.465 62.300 0.026 0.000 1.199 148 V CB -0.144 31.690 31.823 0.018 0.000 0.900 148 V HN 1.090 nan 8.190 nan 0.000 0.494 149 G N 2.445 111.259 108.800 0.023 0.000 2.258 149 G HA2 -0.210 3.478 3.960 -0.454 0.000 0.233 149 G HA3 -0.210 3.478 3.960 -0.454 0.000 0.233 149 G C 0.040 174.949 174.900 0.015 0.000 1.006 149 G CA 0.210 45.318 45.100 0.013 0.000 0.620 149 G HN 0.901 nan 8.290 nan 0.000 0.511 150 D N 1.442 121.862 120.400 0.032 0.000 2.368 150 D HA 0.456 4.824 4.640 -0.454 0.000 0.240 150 D C 0.567 176.884 176.300 0.028 0.000 1.169 150 D CA 0.382 54.409 54.000 0.045 0.000 0.906 150 D CB 0.660 41.500 40.800 0.066 0.000 1.187 150 D HN 0.157 nan 8.370 nan 0.000 0.435 151 K N 1.098 121.506 120.400 0.014 0.000 2.156 151 K HA 0.538 4.586 4.320 -0.454 0.000 0.254 151 K C -0.180 176.391 176.600 -0.050 0.000 0.950 151 K CA -0.657 55.544 56.287 -0.144 0.000 0.849 151 K CB 1.410 33.812 32.500 -0.163 0.000 1.100 151 K HN 0.409 nan 8.250 nan 0.000 0.434 152 F N -1.016 118.717 119.950 -0.362 0.000 2.643 152 F HA 0.624 4.880 4.527 -0.452 0.000 0.314 152 F C -1.383 174.067 175.800 -0.583 0.000 1.096 152 F CA -1.347 56.487 58.000 -0.276 0.000 0.953 152 F CB 1.097 40.055 39.000 -0.069 0.000 1.345 152 F HN 0.313 nan 8.300 nan 0.000 0.468 153 Y N 0.890 121.348 120.300 0.264 0.000 2.346 153 Y HA 0.619 4.898 4.550 -0.453 0.000 0.332 153 Y C -0.902 175.129 175.900 0.219 0.000 0.985 153 Y CA -1.338 56.812 58.100 0.083 0.000 1.112 153 Y CB 2.249 40.675 38.460 -0.058 0.000 1.170 153 Y HN 0.558 nan 8.280 nan 0.000 0.447 154 V N 4.267 124.340 119.914 0.265 0.000 2.350 154 V HA 0.254 4.102 4.120 -0.454 0.000 0.276 154 V C -0.196 175.944 176.094 0.078 0.000 1.028 154 V CA -0.711 61.718 62.300 0.215 0.000 0.860 154 V CB 0.250 32.201 31.823 0.214 0.000 0.990 154 V HN 0.746 nan 8.190 nan 0.000 0.453 155 H N 4.960 123.956 119.070 -0.124 0.000 2.517 155 H HA 0.420 4.703 4.556 -0.455 0.000 0.317 155 H C -0.333 174.930 175.328 -0.109 0.000 1.080 155 H CA -0.392 55.546 56.048 -0.184 0.000 1.301 155 H CB 1.817 31.166 29.762 -0.688 0.000 1.425 155 H HN 0.835 nan 8.280 nan 0.000 0.471 156 N N 1.695 120.499 118.700 0.172 0.000 3.038 156 N HA 0.096 4.563 4.740 -0.454 0.000 0.307 156 N C 0.851 176.581 175.510 0.367 0.000 1.441 156 N CA -0.874 52.318 53.050 0.237 0.000 0.772 156 N CB 0.312 38.870 38.487 0.119 0.000 1.651 156 N HN 0.479 nan 8.380 nan 0.000 0.593 157 I N -3.946 116.803 120.570 0.297 0.000 2.567 157 I HA 0.012 3.909 4.170 -0.454 0.000 0.257 157 I C 1.840 177.990 176.117 0.056 0.000 1.184 157 I CA 1.177 62.544 61.300 0.112 0.000 1.451 157 I CB -0.121 37.891 38.000 0.020 0.000 1.089 157 I HN 0.554 nan 8.210 nan 0.000 0.441 158 K N 1.194 121.639 120.400 0.075 0.000 2.244 158 K HA 0.101 4.149 4.320 -0.454 0.000 0.200 158 K C 0.533 177.163 176.600 0.050 0.000 1.052 158 K CA 0.849 57.163 56.287 0.045 0.000 0.980 158 K CB 0.472 32.993 32.500 0.036 0.000 0.838 158 K HN 0.737 nan 8.250 nan 0.000 0.481 159 E N -1.420 118.824 120.200 0.073 0.000 2.415 159 E HA 0.225 4.303 4.350 -0.454 0.000 0.271 159 E C -1.437 175.195 176.600 0.053 0.000 1.094 159 E CA -1.068 55.365 56.400 0.056 0.000 0.881 159 E CB 1.426 31.149 29.700 0.039 0.000 1.581 159 E HN -0.171 nan 8.360 nan 0.000 0.460 160 V N 1.233 121.167 119.914 0.034 0.000 2.448 160 V HA 0.434 4.282 4.120 -0.454 0.000 0.295 160 V C -0.313 175.871 176.094 0.151 0.000 1.025 160 V CA -0.521 61.765 62.300 -0.022 0.000 0.859 160 V CB 1.191 32.953 31.823 -0.103 0.000 0.988 160 V HN 0.567 nan 8.190 nan 0.000 0.431 161 M N 4.126 123.790 119.600 0.107 0.000 2.227 161 M HA 0.693 4.901 4.480 -0.454 0.000 0.335 161 M C -0.022 176.253 176.300 -0.040 0.000 1.053 161 M CA -0.422 54.928 55.300 0.083 0.000 0.973 161 M CB 1.959 34.649 32.600 0.151 0.000 1.623 161 M HN 0.694 nan 8.290 nan 0.000 0.434 162 A N 3.459 126.127 122.820 -0.252 0.000 2.309 162 A HA 0.714 4.761 4.320 -0.454 0.000 0.298 162 A C -1.569 175.533 177.584 -0.802 0.000 1.165 162 A CA -0.218 51.459 52.037 -0.601 0.000 0.821 162 A CB 0.335 18.998 19.000 -0.562 0.000 1.102 162 A HN 0.751 nan 8.150 nan 0.000 0.500 163 Y N 0.015 119.820 120.300 -0.826 0.000 2.462 163 Y HA 0.537 4.817 4.550 -0.450 0.000 0.346 163 Y C 0.227 175.662 175.900 -0.776 0.000 0.976 163 Y CA -0.386 57.223 58.100 -0.819 0.000 1.044 163 Y CB 2.264 39.968 38.460 -1.260 0.000 1.230 163 Y HN 0.739 nan 8.280 nan 0.000 0.455 164 Q N 2.150 121.776 119.800 -0.290 0.000 2.325 164 Q HA 0.559 4.627 4.340 -0.454 0.000 0.270 164 Q C -1.545 174.449 176.000 -0.010 0.000 1.020 164 Q CA -0.848 54.859 55.803 -0.160 0.000 0.785 164 Q CB 1.563 30.239 28.738 -0.104 0.000 1.259 164 Q HN 0.621 nan 8.270 nan 0.000 0.452 165 V N 4.875 124.820 119.914 0.052 0.000 2.557 165 V HA -0.060 3.787 4.120 -0.454 0.000 0.301 165 V C 0.747 176.895 176.094 0.091 0.000 1.026 165 V CA 1.039 63.420 62.300 0.135 0.000 1.137 165 V CB 0.517 32.424 31.823 0.141 0.000 0.917 165 V HN 0.948 nan 8.190 nan 0.000 0.484 166 D N 2.940 123.406 120.400 0.111 0.000 2.500 166 D HA 0.074 4.442 4.640 -0.454 0.000 0.218 166 D C 0.402 176.725 176.300 0.039 0.000 1.140 166 D CA -0.026 54.020 54.000 0.076 0.000 0.830 166 D CB 0.779 41.646 40.800 0.113 0.000 1.055 166 D HN 0.603 nan 8.370 nan 0.000 0.512 167 Q N 0.524 120.342 119.800 0.031 0.000 2.327 167 Q HA 0.471 4.539 4.340 -0.454 0.000 0.265 167 Q C -2.273 173.729 176.000 0.005 0.000 0.993 167 Q CA -0.646 55.156 55.803 -0.002 0.000 0.885 167 Q CB 2.635 31.345 28.738 -0.046 0.000 1.379 167 Q HN -0.078 nan 8.270 nan 0.000 0.408 168 V N 4.354 124.268 119.914 0.000 0.000 2.487 168 V HA 0.654 4.502 4.120 -0.454 0.000 0.298 168 V C -0.785 175.306 176.094 -0.004 0.000 1.028 168 V CA -0.486 61.813 62.300 -0.001 0.000 0.860 168 V CB 1.712 33.533 31.823 -0.004 0.000 0.991 168 V HN 0.816 nan 8.190 nan 0.000 0.427 169 K N 2.985 123.385 120.400 0.000 0.000 2.555 169 K HA 0.851 4.899 4.320 -0.454 0.000 0.279 169 K C -2.116 174.491 176.600 0.013 0.000 0.986 169 K CA -0.861 55.428 56.287 0.003 0.000 0.880 169 K CB 2.510 35.012 32.500 0.004 0.000 1.474 169 K HN 0.248 nan 8.250 nan 0.000 0.433 170 V N 2.704 122.624 119.914 0.011 0.000 2.459 170 V HA 0.535 4.382 4.120 -0.454 0.000 0.295 170 V C -0.081 176.047 176.094 0.057 0.000 1.029 170 V CA -0.629 61.686 62.300 0.025 0.000 0.874 170 V CB 1.068 32.879 31.823 -0.020 0.000 0.985 170 V HN 0.794 nan 8.190 nan 0.000 0.438 171 I N 0.456 121.088 120.570 0.103 0.000 3.042 171 I HA 0.706 4.604 4.170 -0.454 0.000 0.310 171 I C -0.260 175.954 176.117 0.162 0.000 1.117 171 I CA -1.006 60.362 61.300 0.112 0.000 1.003 171 I CB 2.157 40.201 38.000 0.074 0.000 1.228 171 I HN 0.453 nan 8.210 nan 0.000 0.443 172 E N 2.675 122.925 120.200 0.083 0.000 2.366 172 E HA 0.189 4.267 4.350 -0.454 0.000 0.266 172 E C -1.888 174.668 176.600 -0.074 0.000 1.051 172 E CA -1.441 54.912 56.400 -0.078 0.000 0.884 172 E CB 0.798 30.433 29.700 -0.107 0.000 1.006 172 E HN 0.465 nan 8.360 nan 0.000 0.417 173 P HA -0.160 nan 4.420 nan 0.000 0.219 173 P C 1.029 178.311 177.300 -0.031 0.000 1.146 173 P CA 1.423 64.528 63.100 0.008 0.000 0.808 173 P CB 0.102 31.815 31.700 0.021 0.000 0.779 174 T N -5.505 108.918 114.554 -0.219 0.000 3.086 174 T HA 0.111 4.188 4.350 -0.454 0.000 0.250 174 T C 0.541 174.710 174.700 -0.884 0.000 1.074 174 T CA -0.390 61.372 62.100 -0.564 0.000 0.988 174 T CB -0.779 67.887 68.868 -0.337 0.000 0.988 174 T HN -0.054 nan 8.240 nan 0.000 0.530 175 N N 2.001 120.409 118.700 -0.487 0.000 2.437 175 N HA 0.276 4.743 4.740 -0.454 0.000 0.243 175 N C -0.824 174.576 175.510 -0.183 0.000 1.041 175 N CA -0.590 52.262 53.050 -0.330 0.000 0.940 175 N CB 0.714 39.128 38.487 -0.122 0.000 1.133 175 N HN 0.165 nan 8.380 nan 0.000 0.506 176 F N 0.298 120.248 119.950 0.001 0.000 2.695 176 F HA 0.090 4.625 4.527 0.014 0.000 0.303 176 F C 1.554 177.351 175.800 -0.004 0.000 1.091 176 F CA -0.832 57.164 58.000 -0.007 0.000 1.300 176 F CB -0.159 38.829 39.000 -0.019 0.000 1.071 176 F HN 0.327 nan 8.300 nan 0.000 0.578 177 D N -0.608 119.874 120.400 0.137 0.000 2.263 177 D HA -0.189 4.178 4.640 -0.454 0.000 0.208 177 D C 1.056 177.415 176.300 0.098 0.000 0.971 177 D CA 1.231 55.293 54.000 0.103 0.000 0.867 177 D CB -0.531 40.305 40.800 0.061 0.000 0.929 177 D HN 0.195 nan 8.370 nan 0.000 0.492 178 D N -0.126 120.332 120.400 0.096 0.000 2.349 178 D HA 0.040 4.408 4.640 -0.454 0.000 0.224 178 D C 1.460 177.838 176.300 0.129 0.000 1.029 178 D CA 0.225 54.280 54.000 0.092 0.000 0.879 178 D CB 0.484 41.324 40.800 0.067 0.000 0.906 178 D HN 0.372 nan 8.370 nan 0.000 0.528 179 L N 0.201 121.466 121.223 0.070 0.000 2.693 179 L HA 0.218 4.286 4.340 -0.454 0.000 0.235 179 L C 0.840 177.569 176.870 -0.235 0.000 1.127 179 L CA 0.042 54.803 54.840 -0.133 0.000 0.914 179 L CB 0.362 42.358 42.059 -0.105 0.000 1.193 179 L HN -0.156 nan 8.230 nan 0.000 0.502 180 L N 0.061 121.298 121.223 0.022 0.000 2.439 180 L HA 0.329 4.397 4.340 -0.454 0.000 0.259 180 L C 0.354 177.375 176.870 0.251 0.000 1.129 180 L CA -0.854 54.030 54.840 0.073 0.000 0.803 180 L CB 1.194 43.307 42.059 0.089 0.000 1.161 180 L HN -0.098 nan 8.230 nan 0.000 0.462 181 I N 1.152 121.849 120.570 0.211 0.000 2.752 181 I HA -0.062 3.835 4.170 -0.454 0.000 0.289 181 I C -0.240 176.032 176.117 0.258 0.000 1.197 181 I CA 0.190 61.653 61.300 0.272 0.000 1.432 181 I CB 0.562 38.670 38.000 0.181 0.000 1.359 181 I HN 0.168 nan 8.210 nan 0.000 0.571 182 V N 8.894 128.999 119.914 0.318 0.000 2.333 182 V HA 0.222 4.070 4.120 -0.454 0.000 0.274 182 V C -2.041 174.219 176.094 0.277 0.000 1.028 182 V CA -1.772 60.715 62.300 0.311 0.000 0.851 182 V CB 0.819 32.905 31.823 0.439 0.000 1.000 182 V HN 0.591 nan 8.190 nan 0.000 0.456 183 P HA 0.199 nan 4.420 nan 0.000 0.265 183 P C 0.996 178.343 177.300 0.079 0.000 1.193 183 P CA 1.189 64.361 63.100 0.120 0.000 0.765 183 P CB 0.615 32.368 31.700 0.088 0.000 0.823 184 G N 0.659 109.442 108.800 -0.029 0.000 2.159 184 G HA2 -0.176 3.512 3.960 -0.454 0.000 0.256 184 G HA3 -0.176 3.512 3.960 -0.454 0.000 0.256 184 G C 0.116 174.719 174.900 -0.495 0.000 0.977 184 G CA -0.257 44.712 45.100 -0.220 0.000 0.652 184 G HN 0.686 nan 8.290 nan 0.000 0.531 185 H N -0.662 118.416 119.070 0.013 0.000 2.949 185 H HA 0.627 4.911 4.556 -0.454 0.000 0.356 185 H C -1.548 173.611 175.328 -0.282 0.000 1.212 185 H CA -0.518 55.477 56.048 -0.087 0.000 1.136 185 H CB 2.328 31.989 29.762 -0.169 0.000 1.869 185 H HN 0.172 nan 8.280 nan 0.000 0.556 186 D N 1.261 121.316 120.400 -0.575 0.000 2.421 186 D HA 0.209 4.577 4.640 -0.454 0.000 0.254 186 D C -1.354 174.623 176.300 -0.538 0.000 1.238 186 D CA -0.258 53.489 54.000 -0.421 0.000 0.919 186 D CB 0.123 40.729 40.800 -0.324 0.000 1.152 186 D HN 0.229 nan 8.370 nan 0.000 0.552 187 Y N 1.219 121.471 120.300 -0.080 0.000 2.509 187 Y HA 0.619 4.900 4.550 -0.448 0.000 0.341 187 Y C 0.005 175.881 175.900 -0.040 0.000 1.038 187 Y CA -0.968 57.058 58.100 -0.122 0.000 1.089 187 Y CB 2.273 40.406 38.460 -0.545 0.000 1.241 187 Y HN 0.054 nan 8.280 nan 0.000 0.468 188 V N 2.052 122.014 119.914 0.079 0.000 2.531 188 V HA 0.455 4.302 4.120 -0.454 0.000 0.301 188 V C -0.585 175.654 176.094 0.242 0.000 1.034 188 V CA -0.765 61.571 62.300 0.059 0.000 0.865 188 V CB 2.082 33.701 31.823 -0.340 0.000 0.995 188 V HN 0.824 nan 8.190 nan 0.000 0.424 189 T N 6.357 121.074 114.554 0.272 0.000 2.794 189 T HA 0.612 4.690 4.350 -0.454 0.000 0.280 189 T C -0.322 174.400 174.700 0.037 0.000 0.987 189 T CA -0.307 61.897 62.100 0.175 0.000 0.993 189 T CB 0.842 69.860 68.868 0.250 0.000 0.939 189 T HN 0.358 nan 8.240 nan 0.000 0.449 190 L N 4.079 125.250 121.223 -0.086 0.000 2.275 190 L HA 0.595 4.662 4.340 -0.454 0.000 0.288 190 L C -0.617 176.265 176.870 0.020 0.000 1.046 190 L CA -0.947 53.830 54.840 -0.106 0.000 0.805 190 L CB 0.944 42.699 42.059 -0.508 0.000 1.193 190 L HN 0.335 nan 8.230 nan 0.000 0.426 191 L N 3.428 124.780 121.223 0.216 0.000 2.356 191 L HA 0.744 4.812 4.340 -0.454 0.000 0.277 191 L C -0.289 176.816 176.870 0.392 0.000 0.996 191 L CA 0.440 55.423 54.840 0.238 0.000 0.822 191 L CB 2.014 44.200 42.059 0.212 0.000 1.256 191 L HN 0.633 nan 8.230 nan 0.000 0.413 192 T N 3.184 117.902 114.554 0.274 0.000 2.647 192 T HA 0.567 4.644 4.350 -0.454 0.000 0.295 192 T C -1.008 173.657 174.700 -0.059 0.000 1.126 192 T CA -0.329 61.899 62.100 0.213 0.000 1.040 192 T CB 0.742 69.781 68.868 0.285 0.000 1.472 192 T HN 0.705 nan 8.240 nan 0.000 0.500 193 C N 1.067 120.202 119.300 -0.276 0.000 2.351 193 C HA 0.940 5.128 4.460 -0.454 0.000 0.359 193 C C 0.512 175.428 174.990 -0.122 0.000 1.193 193 C CA -0.254 58.571 59.018 -0.321 0.000 2.270 193 C CB 0.955 28.344 27.740 -0.585 0.000 2.369 193 C HN 0.941 nan 8.230 nan 0.000 0.553 194 T N 1.244 115.757 114.554 -0.067 0.000 2.786 194 T HA 0.500 4.577 4.350 -0.454 0.000 0.316 194 T C -2.996 171.720 174.700 0.027 0.000 1.503 194 T CA -0.634 61.465 62.100 -0.002 0.000 1.019 194 T CB 1.527 70.403 68.868 0.014 0.000 1.415 194 T HN 0.396 nan 8.240 nan 0.000 0.496 195 P HA 0.215 nan 4.420 nan 0.000 0.274 195 P C -0.994 176.340 177.300 0.057 0.000 1.260 195 P CA -0.353 62.767 63.100 0.033 0.000 0.793 195 P CB 0.061 31.771 31.700 0.017 0.000 1.048 196 Y N 1.966 122.246 120.300 -0.035 0.000 2.802 196 Y HA -0.080 4.197 4.550 -0.455 0.000 0.333 196 Y C 1.379 177.262 175.900 -0.030 0.000 1.244 196 Y CA 0.764 58.845 58.100 -0.031 0.000 1.558 196 Y CB -0.362 38.085 38.460 -0.023 0.000 1.233 196 Y HN 0.296 nan 8.280 nan 0.000 0.547 197 M N 4.199 123.458 119.600 -0.568 0.000 2.872 197 M HA -0.331 3.877 4.480 -0.454 0.000 0.183 197 M C 0.168 176.342 176.300 -0.211 0.000 0.631 197 M CA 1.153 56.181 55.300 -0.454 0.000 0.672 197 M CB -2.191 30.096 32.600 -0.521 0.000 2.432 197 M HN 0.792 nan 8.290 nan 0.000 0.376 198 I N -1.341 119.146 120.570 -0.139 0.000 3.570 198 I HA 0.091 3.988 4.170 -0.454 0.000 0.270 198 I C 0.959 177.032 176.117 -0.074 0.000 1.162 198 I CA 0.367 61.622 61.300 -0.075 0.000 1.413 198 I CB 0.149 38.133 38.000 -0.026 0.000 1.437 198 I HN 0.274 nan 8.210 nan 0.000 0.457 199 N N 0.970 119.624 118.700 -0.076 0.000 2.782 199 N HA -0.165 4.303 4.740 -0.454 0.000 0.251 199 N C 1.051 176.500 175.510 -0.102 0.000 1.101 199 N CA 1.325 54.298 53.050 -0.129 0.000 0.764 199 N CB -1.623 36.739 38.487 -0.210 0.000 1.122 199 N HN 0.539 nan 8.380 nan 0.000 0.561 200 T N -4.368 110.182 114.554 -0.005 0.000 3.023 200 T HA 0.007 4.085 4.350 -0.454 0.000 0.266 200 T C 0.685 175.266 174.700 -0.198 0.000 1.093 200 T CA 1.103 63.177 62.100 -0.044 0.000 1.129 200 T CB 0.188 69.090 68.868 0.056 0.000 0.899 200 T HN 0.466 nan 8.240 nan 0.000 0.491 201 H N -0.127 118.903 119.070 -0.066 0.000 2.896 201 H HA 0.792 5.086 4.556 -0.437 0.000 0.318 201 H C -0.261 175.032 175.328 -0.058 0.000 1.409 201 H CA -1.088 54.933 56.048 -0.044 0.000 1.328 201 H CB 1.074 30.817 29.762 -0.031 0.000 1.940 201 H HN -0.103 nan 8.280 nan 0.000 0.665 202 R N 0.900 121.470 120.500 0.115 0.000 2.621 202 R HA 0.348 4.416 4.340 -0.454 0.000 0.292 202 R C -1.361 174.982 176.300 0.072 0.000 0.969 202 R CA -1.094 55.045 56.100 0.066 0.000 0.887 202 R CB 2.133 32.499 30.300 0.110 0.000 1.180 202 R HN 0.407 nan 8.270 nan 0.000 0.450 203 L N 3.047 124.299 121.223 0.048 0.000 2.275 203 L HA 0.428 4.496 4.340 -0.454 0.000 0.288 203 L C -1.235 175.662 176.870 0.045 0.000 1.046 203 L CA -0.471 54.391 54.840 0.036 0.000 0.805 203 L CB 0.796 42.864 42.059 0.016 0.000 1.193 203 L HN 0.382 nan 8.230 nan 0.000 0.426 204 L N 6.394 127.638 121.223 0.035 0.000 2.298 204 L HA 0.502 4.570 4.340 -0.454 0.000 0.284 204 L C -0.598 176.276 176.870 0.007 0.000 1.013 204 L CA -0.203 54.658 54.840 0.036 0.000 0.824 204 L CB 1.835 43.924 42.059 0.050 0.000 1.221 204 L HN 0.313 nan 8.230 nan 0.000 0.418 205 V N 4.347 124.249 119.914 -0.019 0.000 2.313 205 V HA 0.474 4.322 4.120 -0.454 0.000 0.278 205 V C 0.168 176.281 176.094 0.032 0.000 1.017 205 V CA -0.688 61.597 62.300 -0.025 0.000 0.823 205 V CB 1.283 33.040 31.823 -0.109 0.000 1.010 205 V HN 0.652 nan 8.190 nan 0.000 0.443 206 R N 3.278 123.823 120.500 0.075 0.000 2.294 206 R HA 0.690 4.758 4.340 -0.454 0.000 0.319 206 R C 0.104 176.547 176.300 0.239 0.000 0.984 206 R CA -0.261 55.909 56.100 0.117 0.000 0.861 206 R CB 1.589 31.855 30.300 -0.056 0.000 1.104 206 R HN 0.808 nan 8.270 nan 0.000 0.451 207 G N 2.270 111.310 108.800 0.401 0.000 2.448 207 G HA2 0.223 3.911 3.960 -0.454 0.000 0.324 207 G HA3 0.223 3.911 3.960 -0.454 0.000 0.324 207 G C -1.463 173.725 174.900 0.479 0.000 1.203 207 G CA -0.372 44.936 45.100 0.346 0.000 0.954 207 G HN 0.623 nan 8.290 nan 0.000 0.480 208 H N 0.911 120.137 119.070 0.260 0.000 2.479 208 H HA 0.442 4.725 4.556 -0.454 0.000 0.335 208 H C 0.230 175.477 175.328 -0.134 0.000 1.142 208 H CA -0.744 55.359 56.048 0.092 0.000 1.234 208 H CB 1.727 31.443 29.762 -0.076 0.000 1.503 208 H HN 0.450 nan 8.280 nan 0.000 0.510 209 R N 3.262 123.452 120.500 -0.517 0.000 2.585 209 R HA 0.126 4.194 4.340 -0.454 0.000 0.275 209 R C -0.342 175.797 176.300 -0.268 0.000 1.018 209 R CA 0.272 55.894 56.100 -0.797 0.000 1.072 209 R CB -0.527 29.376 30.300 -0.662 0.000 0.953 209 R HN 0.618 nan 8.270 nan 0.000 0.419 210 I N 0.751 121.113 120.570 -0.347 0.000 2.934 210 I HA 0.641 4.539 4.170 -0.454 0.000 0.306 210 I C -2.400 173.647 176.117 -0.117 0.000 1.110 210 I CA -3.244 57.962 61.300 -0.158 0.000 1.019 210 I CB 2.405 40.327 38.000 -0.131 0.000 1.227 210 I HN 0.471 nan 8.210 nan 0.000 0.434 211 P HA 0.139 nan 4.420 nan 0.000 0.267 211 P C -1.664 175.703 177.300 0.111 0.000 1.200 211 P CA 0.557 63.661 63.100 0.008 0.000 0.772 211 P CB 0.051 31.752 31.700 0.002 0.000 0.855 212 Y N 1.525 121.796 120.300 -0.047 0.000 2.424 212 Y HA 0.433 4.712 4.550 -0.453 0.000 0.323 212 Y C -1.964 173.931 175.900 -0.009 0.000 1.174 212 Y CA -0.901 57.195 58.100 -0.008 0.000 1.060 212 Y CB 1.229 39.704 38.460 0.025 0.000 1.314 212 Y HN 0.103 nan 8.280 nan 0.000 0.439 213 V N 6.034 125.639 119.914 -0.515 0.000 2.376 213 V HA 0.733 4.581 4.120 -0.454 0.000 0.287 213 V C 0.141 175.728 176.094 -0.846 0.000 1.015 213 V CA -0.489 61.486 62.300 -0.543 0.000 0.834 213 V CB 1.059 32.737 31.823 -0.243 0.000 1.001 213 V HN 1.014 nan 8.190 nan 0.000 0.428 214 A N 4.897 127.159 122.820 -0.929 0.000 2.520 214 A HA 0.425 4.472 4.320 -0.454 0.000 0.245 214 A C 0.521 177.951 177.584 -0.256 0.000 1.072 214 A CA -0.072 51.613 52.037 -0.586 0.000 0.761 214 A CB 0.158 19.007 19.000 -0.251 0.000 1.004 214 A HN 0.762 nan 8.150 nan 0.000 0.499 215 E N 0.000 120.114 120.200 -0.144 0.000 2.725 215 E HA 0.000 4.078 4.350 -0.454 0.000 0.291 215 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 215 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440