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 2q4k_1_B DATA FIRST_RESID 17 DATA SEQUENCE EDGFTAEHLA AEAXAADXDP WLVFDARTTP ATELDAWLAK YPPSQVTRYG DATA SEQUENCE DPGSPNSEPV GWIAVYGQGY SPNSGDVQGL QAAWEALQTS GRPITPGTLR DATA SEQUENCE QLAITHHVLS GKWLXHLAPG FKLDHAWAGI ARAVVEGRLQ VAKVSPRAKE DATA SEQUENCE GGRQVICVYT DDFTDRLGVL EADSAIRAAG IKCLLTYKPD VYTYLGIYRA DATA SEQUENCE NRWHLCPTLY ESRFQLGGSA RGSRVLDRAN NVELT 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.665 176.600 0.108 0.000 1.382 17 E CA 0.000 56.490 56.400 0.150 0.000 0.976 17 E CB 0.000 29.790 29.700 0.150 0.000 0.812 18 D N 0.639 121.070 120.400 0.052 0.000 2.378 18 D HA 0.015 4.654 4.640 -0.002 0.000 0.227 18 D C 1.755 178.081 176.300 0.043 0.000 1.012 18 D CA 1.214 55.263 54.000 0.082 0.000 0.905 18 D CB -0.046 40.819 40.800 0.109 0.000 0.895 18 D HN 0.311 nan 8.370 nan 0.000 0.532 19 G N -0.369 108.303 108.800 -0.213 0.000 2.492 19 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.214 19 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.214 19 G C 0.872 175.472 174.900 -0.500 0.000 1.147 19 G CA -0.208 44.508 45.100 -0.640 0.000 0.809 19 G HN 0.182 nan 8.290 nan 0.000 0.533 20 F N 2.493 122.388 119.950 -0.092 0.000 2.802 20 F HA 0.144 4.670 4.527 -0.002 0.000 0.300 20 F C 1.892 177.691 175.800 -0.003 0.000 1.168 20 F CA 0.151 58.124 58.000 -0.045 0.000 1.433 20 F CB -0.624 38.358 39.000 -0.030 0.000 1.115 20 F HN -0.058 nan 8.300 nan 0.000 0.582 21 T N -2.115 112.527 114.554 0.146 0.000 2.919 21 T HA 0.436 4.785 4.350 -0.002 0.000 0.302 21 T C 1.455 176.229 174.700 0.124 0.000 1.031 21 T CA -0.208 61.973 62.100 0.135 0.000 1.127 21 T CB 1.617 70.563 68.868 0.130 0.000 0.952 21 T HN 0.161 nan 8.240 nan 0.000 0.540 22 A N 2.637 125.515 122.820 0.098 0.000 1.859 22 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 22 A C 2.202 179.837 177.584 0.085 0.000 1.209 22 A CA 2.117 54.203 52.037 0.081 0.000 0.639 22 A CB -1.284 17.752 19.000 0.060 0.000 0.835 22 A HN 1.000 nan 8.150 nan 0.000 0.450 23 E N -1.660 118.585 120.200 0.074 0.000 2.147 23 E HA -0.282 4.067 4.350 -0.002 0.000 0.199 23 E C 2.120 178.765 176.600 0.075 0.000 1.005 23 E CA 1.448 57.882 56.400 0.057 0.000 0.810 23 E CB -0.294 29.427 29.700 0.035 0.000 0.736 23 E HN 0.752 nan 8.360 nan 0.000 0.460 24 H N 0.714 119.790 119.070 0.011 0.000 2.299 24 H HA -0.008 4.547 4.556 -0.001 0.000 0.302 24 H C 2.135 177.459 175.328 -0.008 0.000 1.078 24 H CA 1.223 57.269 56.048 -0.005 0.000 1.323 24 H CB -0.287 29.462 29.762 -0.022 0.000 1.381 24 H HN 0.126 nan 8.280 nan 0.000 0.498 25 L N 0.197 121.537 121.223 0.196 0.000 2.129 25 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 25 L C 2.932 179.859 176.870 0.095 0.000 1.087 25 L CA 0.965 55.867 54.840 0.103 0.000 0.757 25 L CB -0.602 41.495 42.059 0.063 0.000 0.896 25 L HN 0.277 nan 8.230 nan 0.000 0.434 26 A N 0.241 123.113 122.820 0.087 0.000 1.851 26 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 26 A C 2.566 180.187 177.584 0.061 0.000 1.195 26 A CA 2.072 54.146 52.037 0.061 0.000 0.622 26 A CB -0.889 18.140 19.000 0.048 0.000 0.831 26 A HN 0.409 nan 8.150 nan 0.000 0.444 27 A N -0.829 122.028 122.820 0.061 0.000 1.883 27 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 27 A C 1.973 179.601 177.584 0.074 0.000 1.186 27 A CA 2.255 54.319 52.037 0.044 0.000 0.624 27 A CB -0.529 18.456 19.000 -0.024 0.000 0.822 27 A HN 0.505 nan 8.150 nan 0.000 0.444 28 E N -0.226 120.051 120.200 0.129 0.000 2.268 28 E HA 0.178 4.527 4.350 -0.002 0.000 0.195 28 E C 0.999 177.632 176.600 0.056 0.000 0.995 28 E CA 0.687 57.148 56.400 0.102 0.000 0.836 28 E CB -0.285 29.473 29.700 0.097 0.000 0.763 28 E HN 0.625 nan 8.360 nan 0.000 0.491 32 A N 0.401 123.243 122.820 0.036 0.000 2.131 32 A HA 0.098 4.418 4.320 -0.002 0.000 0.220 32 A C 1.083 178.686 177.584 0.032 0.000 1.158 32 A CA 1.871 53.923 52.037 0.024 0.000 0.665 32 A CB -0.665 18.345 19.000 0.017 0.000 0.795 32 A HN 0.607 nan 8.150 nan 0.000 0.460 36 P HA 0.381 nan 4.420 nan 0.000 0.274 36 P C -1.022 176.586 177.300 0.513 0.000 1.246 36 P CA -0.314 62.930 63.100 0.240 0.000 0.795 36 P CB 0.541 32.323 31.700 0.137 0.000 1.006 37 W N 0.401 121.766 121.300 0.109 0.000 2.632 37 W HA 0.406 5.065 4.660 -0.001 0.000 0.328 37 W C -0.207 176.414 176.519 0.170 0.000 1.044 37 W CA -0.854 56.591 57.345 0.167 0.000 1.225 37 W CB 0.755 30.350 29.460 0.224 0.000 1.396 37 W HN 0.156 nan 8.180 nan 0.000 0.499 38 L N 4.223 125.677 121.223 0.386 0.000 2.433 38 L HA 0.247 4.587 4.340 -0.002 0.000 0.284 38 L C -0.107 177.153 176.870 0.649 0.000 1.120 38 L CA -0.257 54.820 54.840 0.396 0.000 0.879 38 L CB -0.375 41.837 42.059 0.256 0.000 1.232 38 L HN -0.005 nan 8.230 nan 0.000 0.454 39 V N 3.947 124.148 119.914 0.479 0.000 2.581 39 V HA 0.373 4.492 4.120 -0.002 0.000 0.303 39 V C -0.602 175.475 176.094 -0.028 0.000 1.041 39 V CA -0.627 61.887 62.300 0.357 0.000 0.907 39 V CB 2.175 34.174 31.823 0.293 0.000 0.994 39 V HN 0.398 nan 8.190 nan 0.000 0.442 40 F N 3.428 123.142 119.950 -0.393 0.000 2.430 40 F HA 0.504 5.030 4.527 -0.001 0.000 0.362 40 F C -0.247 175.406 175.800 -0.244 0.000 1.103 40 F CA -0.882 56.712 58.000 -0.676 0.000 1.045 40 F CB 1.090 39.250 39.000 -1.401 0.000 1.276 40 F HN 0.625 nan 8.300 nan 0.000 0.444 41 D N 4.475 124.623 120.400 -0.420 0.000 2.380 41 D HA 0.400 5.039 4.640 -0.002 0.000 0.230 41 D C 0.822 176.952 176.300 -0.283 0.000 1.154 41 D CA 0.129 53.998 54.000 -0.219 0.000 0.859 41 D CB 1.666 42.315 40.800 -0.253 0.000 1.045 41 D HN 0.596 nan 8.370 nan 0.000 0.495 42 A N 4.904 127.711 122.820 -0.020 0.000 2.209 42 A HA -0.089 4.230 4.320 -0.002 0.000 0.212 42 A C 2.027 179.605 177.584 -0.009 0.000 1.158 42 A CA 0.434 52.493 52.037 0.038 0.000 0.742 42 A CB -0.170 18.927 19.000 0.161 0.000 0.790 42 A HN 0.527 nan 8.150 nan 0.000 0.472 43 R N -0.156 120.326 120.500 -0.029 0.000 2.096 43 R HA -0.093 4.246 4.340 -0.002 0.000 0.235 43 R C 2.077 178.343 176.300 -0.057 0.000 1.127 43 R CA 2.041 58.126 56.100 -0.024 0.000 0.968 43 R CB -0.941 29.342 30.300 -0.028 0.000 0.861 43 R HN 0.737 nan 8.270 nan 0.000 0.440 44 T N -3.746 110.742 114.554 -0.111 0.000 3.075 44 T HA 0.091 4.440 4.350 -0.002 0.000 0.251 44 T C 0.784 175.396 174.700 -0.146 0.000 0.979 44 T CA -0.163 61.868 62.100 -0.115 0.000 1.033 44 T CB -0.038 68.756 68.868 -0.124 0.000 1.104 44 T HN -0.040 nan 8.240 nan 0.000 0.473 45 T N 4.745 119.145 114.554 -0.257 0.000 2.870 45 T HA 0.424 4.773 4.350 -0.002 0.000 0.300 45 T C -2.601 171.994 174.700 -0.175 0.000 0.989 45 T CA -0.719 61.187 62.100 -0.323 0.000 1.139 45 T CB 0.805 69.228 68.868 -0.741 0.000 0.920 45 T HN 0.221 nan 8.240 nan 0.000 0.537 46 P HA 0.146 nan 4.420 nan 0.000 0.266 46 P C 0.379 177.774 177.300 0.158 0.000 1.195 46 P CA -0.173 62.949 63.100 0.037 0.000 0.768 46 P CB 0.363 32.086 31.700 0.038 0.000 0.838 47 A N 2.733 125.639 122.820 0.143 0.000 2.121 47 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 47 A C 1.487 179.148 177.584 0.129 0.000 1.154 47 A CA 1.782 53.923 52.037 0.173 0.000 0.679 47 A CB -1.215 17.839 19.000 0.091 0.000 0.795 47 A HN 0.597 nan 8.150 nan 0.000 0.458 48 T N -3.609 111.010 114.554 0.109 0.000 3.330 48 T HA 0.356 4.705 4.350 -0.002 0.000 0.249 48 T C 0.560 175.323 174.700 0.105 0.000 0.980 48 T CA 0.542 62.687 62.100 0.075 0.000 0.920 48 T CB 0.280 69.179 68.868 0.051 0.000 1.065 48 T HN 0.341 nan 8.240 nan 0.000 0.588 49 E N -0.541 119.773 120.200 0.191 0.000 2.539 49 E HA 0.361 4.710 4.350 -0.002 0.000 0.215 49 E C 1.366 178.105 176.600 0.231 0.000 0.965 49 E CA -0.202 56.349 56.400 0.253 0.000 1.019 49 E CB 0.044 29.951 29.700 0.344 0.000 1.059 49 E HN 0.304 nan 8.360 nan 0.000 0.496 50 L N 1.151 122.356 121.223 -0.030 0.000 2.042 50 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 50 L C 1.699 178.545 176.870 -0.039 0.000 1.076 50 L CA 2.285 56.931 54.840 -0.323 0.000 0.749 50 L CB -0.489 41.296 42.059 -0.455 0.000 0.893 50 L HN 0.210 nan 8.230 nan 0.000 0.432 51 D N -0.747 119.644 120.400 -0.014 0.000 2.156 51 D HA -0.293 4.346 4.640 -0.002 0.000 0.190 51 D C 2.135 178.455 176.300 0.034 0.000 0.998 51 D CA 2.121 56.120 54.000 -0.001 0.000 0.842 51 D CB -0.268 40.530 40.800 -0.003 0.000 0.974 51 D HN 0.413 nan 8.370 nan 0.000 0.447 52 A N -0.366 122.494 122.820 0.066 0.000 1.884 52 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 52 A C 2.249 179.876 177.584 0.072 0.000 1.197 52 A CA 2.215 54.286 52.037 0.058 0.000 0.637 52 A CB -1.800 17.252 19.000 0.087 0.000 0.827 52 A HN 0.702 nan 8.150 nan 0.000 0.450 53 W N 0.518 121.823 121.300 0.007 0.000 2.318 53 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 53 W C 1.849 178.386 176.519 0.029 0.000 1.221 53 W CA 2.104 59.496 57.345 0.077 0.000 1.266 53 W CB -0.447 29.166 29.460 0.256 0.000 1.150 53 W HN 0.281 nan 8.180 nan 0.000 0.496 54 L N 0.372 121.615 121.223 0.033 0.000 2.093 54 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 54 L C 2.543 179.322 176.870 -0.152 0.000 1.085 54 L CA 1.377 56.133 54.840 -0.140 0.000 0.755 54 L CB -1.245 40.775 42.059 -0.065 0.000 0.904 54 L HN 0.081 nan 8.230 nan 0.000 0.435 55 A N -1.046 121.707 122.820 -0.112 0.000 2.235 55 A HA -0.092 4.227 4.320 -0.002 0.000 0.208 55 A C 2.219 179.680 177.584 -0.205 0.000 1.172 55 A CA 0.857 52.824 52.037 -0.117 0.000 0.786 55 A CB -0.193 18.764 19.000 -0.071 0.000 0.804 55 A HN 0.319 nan 8.150 nan 0.000 0.479 56 K N -1.734 118.441 120.400 -0.374 0.000 2.387 56 K HA 0.167 4.486 4.320 -0.002 0.000 0.197 56 K C -0.952 175.103 176.600 -0.909 0.000 1.127 56 K CA 0.371 56.230 56.287 -0.714 0.000 0.950 56 K CB 0.551 32.441 32.500 -1.015 0.000 1.017 56 K HN 0.430 nan 8.250 nan 0.000 0.519 57 Y N 1.644 121.800 120.300 -0.240 0.000 2.513 57 Y HA 0.335 4.883 4.550 -0.002 0.000 0.341 57 Y C -2.663 173.067 175.900 -0.282 0.000 1.075 57 Y CA -2.940 55.002 58.100 -0.262 0.000 1.190 57 Y CB 0.692 38.960 38.460 -0.320 0.000 1.111 57 Y HN -0.009 nan 8.280 nan 0.000 0.644 58 P HA 0.187 nan 4.420 nan 0.000 0.276 58 P C -2.407 174.856 177.300 -0.061 0.000 1.244 58 P CA -1.960 61.123 63.100 -0.028 0.000 0.801 58 P CB 1.584 33.280 31.700 -0.007 0.000 1.006 59 P HA -0.008 nan 4.420 nan 0.000 0.249 59 P C 0.401 177.620 177.300 -0.136 0.000 1.686 59 P CA 0.338 63.309 63.100 -0.215 0.000 0.873 59 P CB -0.595 30.868 31.700 -0.395 0.000 1.828 60 S N -1.691 113.960 115.700 -0.082 0.000 3.552 60 S HA 0.058 4.527 4.470 -0.002 0.000 0.251 60 S C 1.610 176.184 174.600 -0.044 0.000 1.119 60 S CA -0.230 57.937 58.200 -0.056 0.000 0.830 60 S CB -0.448 62.741 63.200 -0.019 0.000 0.946 60 S HN -0.041 nan 8.310 nan 0.000 0.470 61 Q N 1.338 121.121 119.800 -0.029 0.000 2.482 61 Q HA 0.297 4.636 4.340 -0.002 0.000 0.209 61 Q C -0.429 175.566 176.000 -0.008 0.000 0.961 61 Q CA 0.391 56.186 55.803 -0.012 0.000 0.945 61 Q CB 0.365 29.100 28.738 -0.005 0.000 1.012 61 Q HN 0.446 nan 8.270 nan 0.000 0.515 62 V N 1.665 121.556 119.914 -0.038 0.000 2.350 62 V HA 0.238 4.357 4.120 -0.002 0.000 0.285 62 V C 0.339 176.369 176.094 -0.106 0.000 1.014 62 V CA -0.547 61.720 62.300 -0.054 0.000 0.831 62 V CB 1.370 33.154 31.823 -0.065 0.000 1.000 62 V HN 0.145 nan 8.190 nan 0.000 0.433 63 T N 2.088 116.587 114.554 -0.092 0.000 2.936 63 T HA 0.631 4.980 4.350 -0.002 0.000 0.282 63 T C 0.608 175.206 174.700 -0.169 0.000 1.003 63 T CA -0.478 61.547 62.100 -0.125 0.000 1.005 63 T CB 2.468 71.295 68.868 -0.068 0.000 1.097 63 T HN 0.406 nan 8.240 nan 0.000 0.532 64 R N -0.257 120.089 120.500 -0.257 0.000 1.966 64 R HA 0.158 4.497 4.340 -0.002 0.000 0.170 64 R C 1.940 178.100 176.300 -0.233 0.000 1.036 64 R CA 1.066 56.945 56.100 -0.368 0.000 1.316 64 R CB -1.651 28.248 30.300 -0.669 0.000 0.696 64 R HN 0.778 nan 8.270 nan 0.000 0.572 65 Y N -0.428 119.829 120.300 -0.073 0.000 2.185 65 Y HA -0.182 4.367 4.550 -0.001 0.000 0.268 65 Y C 1.218 177.098 175.900 -0.032 0.000 1.281 65 Y CA 1.789 59.862 58.100 -0.046 0.000 1.101 65 Y CB -1.088 37.347 38.460 -0.042 0.000 0.914 65 Y HN 0.570 nan 8.280 nan 0.000 0.517 66 G N -0.318 108.543 108.800 0.101 0.000 3.101 66 G HA2 0.092 4.051 3.960 -0.002 0.000 0.672 66 G HA3 0.092 4.051 3.960 -0.002 0.000 0.672 66 G C -1.774 173.157 174.900 0.051 0.000 1.331 66 G CA -0.600 44.533 45.100 0.056 0.000 0.925 66 G HN 0.082 nan 8.290 nan 0.000 0.596 67 D N 2.318 122.737 120.400 0.031 0.000 2.619 67 D HA 0.534 5.173 4.640 -0.002 0.000 0.241 67 D C -2.220 174.094 176.300 0.023 0.000 1.087 67 D CA -0.936 53.079 54.000 0.025 0.000 0.851 67 D CB 2.407 43.218 40.800 0.018 0.000 1.474 67 D HN 0.209 nan 8.370 nan 0.000 0.478 68 P HA 0.062 nan 4.420 nan 0.000 0.263 68 P C 0.206 177.519 177.300 0.022 0.000 1.168 68 P CA 0.327 63.439 63.100 0.020 0.000 0.759 68 P CB 0.265 31.974 31.700 0.015 0.000 0.782 69 G N 2.630 111.445 108.800 0.025 0.000 2.318 69 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.218 69 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.218 69 G C -0.195 174.723 174.900 0.030 0.000 0.329 69 G CA 0.245 45.363 45.100 0.029 0.000 1.034 69 G HN 0.533 nan 8.290 nan 0.000 0.438 70 S N 2.933 118.657 115.700 0.040 0.000 2.615 70 S HA 0.669 5.138 4.470 -0.002 0.000 0.269 70 S C -1.409 173.237 174.600 0.077 0.000 1.161 70 S CA -0.482 57.744 58.200 0.044 0.000 0.817 70 S CB 1.857 65.076 63.200 0.031 0.000 1.131 70 S HN 0.232 nan 8.310 nan 0.000 0.467 71 P HA -0.155 nan 4.420 nan 0.000 0.205 71 P C -0.185 177.236 177.300 0.202 0.000 1.046 71 P CA 1.207 64.445 63.100 0.229 0.000 0.968 71 P CB -0.390 31.483 31.700 0.288 0.000 0.753 72 N N 0.253 119.018 118.700 0.109 0.000 2.394 72 N HA -0.081 4.658 4.740 -0.002 0.000 0.282 72 N C 0.795 176.325 175.510 0.032 0.000 1.351 72 N CA 0.612 53.666 53.050 0.007 0.000 0.936 72 N CB 0.301 38.768 38.487 -0.033 0.000 1.274 72 N HN 0.034 nan 8.380 nan 0.000 0.489 73 S N 1.046 116.770 115.700 0.041 0.000 2.500 73 S HA -0.082 4.387 4.470 -0.002 0.000 0.239 73 S C 0.224 174.844 174.600 0.033 0.000 0.989 73 S CA 0.802 59.030 58.200 0.046 0.000 0.951 73 S CB 0.025 63.257 63.200 0.053 0.000 0.759 73 S HN 0.698 nan 8.310 nan 0.000 0.523 74 E N -0.290 119.924 120.200 0.024 0.000 2.456 74 E HA 0.405 4.754 4.350 -0.002 0.000 0.278 74 E C -3.049 173.562 176.600 0.018 0.000 1.034 74 E CA -2.203 54.212 56.400 0.026 0.000 0.846 74 E CB 0.160 29.879 29.700 0.032 0.000 1.460 74 E HN -0.069 nan 8.360 nan 0.000 0.463 75 P HA 0.053 nan 4.420 nan 0.000 0.264 75 P C -0.770 176.535 177.300 0.008 0.000 1.183 75 P CA 0.180 63.287 63.100 0.012 0.000 0.763 75 P CB 0.409 32.132 31.700 0.038 0.000 0.807 76 V N 3.420 123.310 119.914 -0.039 0.000 2.447 76 V HA 0.313 4.432 4.120 -0.002 0.000 0.292 76 V C 1.320 177.345 176.094 -0.115 0.000 1.021 76 V CA 0.003 62.288 62.300 -0.025 0.000 0.850 76 V CB 1.308 33.100 31.823 -0.053 0.000 1.005 76 V HN 0.759 nan 8.190 nan 0.000 0.426 77 G N 3.630 112.426 108.800 -0.005 0.000 2.453 77 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.215 77 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.215 77 G C -0.017 174.492 174.900 -0.652 0.000 1.201 77 G CA 0.813 45.813 45.100 -0.166 0.000 0.784 77 G HN 0.545 nan 8.290 nan 0.000 0.545 78 W N -1.332 119.515 121.300 -0.755 0.000 3.167 78 W HA 0.665 5.325 4.660 -0.002 0.000 0.324 78 W C -0.821 175.407 176.519 -0.485 0.000 1.230 78 W CA -0.950 55.871 57.345 -0.873 0.000 1.184 78 W CB 1.264 29.784 29.460 -1.566 0.000 1.414 78 W HN -0.159 nan 8.180 nan 0.000 0.551 79 I N 2.909 123.470 120.570 -0.015 0.000 2.377 79 I HA 0.772 4.942 4.170 -0.002 0.000 0.293 79 I C 0.165 176.563 176.117 0.470 0.000 0.987 79 I CA -0.650 60.803 61.300 0.255 0.000 1.185 79 I CB 1.107 39.181 38.000 0.123 0.000 1.341 79 I HN 0.498 nan 8.210 nan 0.000 0.455 80 A N 5.542 128.790 122.820 0.713 0.000 2.587 80 A HA 0.868 5.187 4.320 -0.002 0.000 0.293 80 A C -1.415 176.464 177.584 0.491 0.000 1.087 80 A CA -0.518 51.886 52.037 0.610 0.000 0.692 80 A CB 1.833 21.047 19.000 0.358 0.000 1.291 80 A HN 0.360 nan 8.150 nan 0.000 0.407 81 V N 0.333 120.377 119.914 0.217 0.000 2.769 81 V HA 0.635 4.754 4.120 -0.002 0.000 0.312 81 V C -1.468 174.549 176.094 -0.128 0.000 1.061 81 V CA -0.495 61.867 62.300 0.103 0.000 0.931 81 V CB 1.679 33.505 31.823 0.005 0.000 1.010 81 V HN 0.781 nan 8.190 nan 0.000 0.433 82 Y N 1.073 121.381 120.300 0.015 0.000 2.391 82 Y HA 0.757 5.306 4.550 -0.001 0.000 0.341 82 Y C 0.634 176.540 175.900 0.009 0.000 0.965 82 Y CA -0.287 57.772 58.100 -0.068 0.000 1.067 82 Y CB 2.396 40.733 38.460 -0.206 0.000 1.199 82 Y HN 0.803 nan 8.280 nan 0.000 0.450 83 G N 0.873 109.776 108.800 0.171 0.000 2.887 83 G HA2 0.273 4.232 3.960 -0.002 0.000 0.277 83 G HA3 0.273 4.232 3.960 -0.002 0.000 0.277 83 G C -0.003 175.004 174.900 0.179 0.000 1.346 83 G CA -0.582 44.608 45.100 0.151 0.000 1.058 83 G HN 0.482 nan 8.290 nan 0.000 0.535 84 Q N -0.330 119.548 119.800 0.130 0.000 2.389 84 Q HA 0.036 4.375 4.340 -0.002 0.000 0.204 84 Q C 2.206 178.280 176.000 0.124 0.000 0.944 84 Q CA 0.940 56.813 55.803 0.116 0.000 0.908 84 Q CB -0.078 28.704 28.738 0.074 0.000 1.002 84 Q HN 0.581 nan 8.270 nan 0.000 0.493 85 G N -0.143 108.738 108.800 0.136 0.000 2.572 85 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 85 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 85 G C 0.264 175.262 174.900 0.164 0.000 1.133 85 G CA -0.342 44.832 45.100 0.123 0.000 0.791 85 G HN 0.279 nan 8.290 nan 0.000 0.538 86 Y N 3.046 123.398 120.300 0.088 0.000 2.805 86 Y HA 0.246 4.795 4.550 -0.002 0.000 0.331 86 Y C 0.215 176.164 175.900 0.081 0.000 1.241 86 Y CA -0.203 57.961 58.100 0.107 0.000 1.546 86 Y CB 0.367 38.938 38.460 0.184 0.000 1.248 86 Y HN 0.106 nan 8.280 nan 0.000 0.559 87 S N 7.634 123.077 115.700 -0.428 0.000 2.423 87 S HA 0.356 4.825 4.470 -0.002 0.000 0.213 87 S C -3.145 171.214 174.600 -0.401 0.000 1.131 87 S CA -1.355 56.608 58.200 -0.394 0.000 1.155 87 S CB 1.146 64.261 63.200 -0.142 0.000 1.202 87 S HN 0.577 nan 8.310 nan 0.000 0.441 88 P HA 0.110 nan 4.420 nan 0.000 0.262 88 P C 0.840 178.074 177.300 -0.110 0.000 1.199 88 P CA -0.094 62.846 63.100 -0.266 0.000 0.763 88 P CB 0.538 32.108 31.700 -0.217 0.000 0.790 89 N N 2.256 120.940 118.700 -0.026 0.000 2.430 89 N HA -0.170 4.569 4.740 -0.002 0.000 0.186 89 N C -0.138 175.382 175.510 0.016 0.000 1.032 89 N CA 0.928 53.987 53.050 0.014 0.000 0.893 89 N CB -0.999 37.535 38.487 0.078 0.000 0.957 89 N HN 0.534 nan 8.380 nan 0.000 0.442 90 S N -2.402 113.305 115.700 0.012 0.000 3.580 90 S HA 0.033 4.502 4.470 -0.002 0.000 0.472 90 S C 0.133 174.767 174.600 0.057 0.000 0.730 90 S CA 0.167 58.373 58.200 0.010 0.000 1.324 90 S CB -1.609 61.569 63.200 -0.037 0.000 1.439 90 S HN 0.932 nan 8.310 nan 0.000 0.676 91 G N 0.946 109.797 108.800 0.085 0.000 2.766 91 G HA2 0.624 4.583 3.960 -0.002 0.000 0.288 91 G HA3 0.624 4.583 3.960 -0.002 0.000 0.288 91 G C -1.473 173.484 174.900 0.095 0.000 1.408 91 G CA -0.298 44.901 45.100 0.165 0.000 0.852 91 G HN 0.731 nan 8.290 nan 0.000 0.487 92 D N 0.312 120.790 120.400 0.129 0.000 2.500 92 D HA 0.339 4.978 4.640 -0.002 0.000 0.219 92 D C 1.360 177.641 176.300 -0.032 0.000 1.137 92 D CA -0.459 53.583 54.000 0.070 0.000 0.946 92 D CB 0.953 41.837 40.800 0.139 0.000 1.022 92 D HN 0.012 nan 8.370 nan 0.000 0.518 93 V N 3.756 123.568 119.914 -0.170 0.000 2.261 93 V HA -0.300 3.819 4.120 -0.002 0.000 0.246 93 V C 2.627 178.578 176.094 -0.239 0.000 1.047 93 V CA 2.239 64.342 62.300 -0.328 0.000 1.015 93 V CB -0.776 30.711 31.823 -0.560 0.000 0.642 93 V HN 0.701 nan 8.190 nan 0.000 0.446 94 Q N 0.990 120.702 119.800 -0.147 0.000 2.062 94 Q HA -0.229 4.111 4.340 -0.002 0.000 0.209 94 Q C 2.210 178.142 176.000 -0.113 0.000 0.996 94 Q CA 2.477 58.223 55.803 -0.094 0.000 0.859 94 Q CB -1.182 27.529 28.738 -0.045 0.000 0.920 94 Q HN 0.528 nan 8.270 nan 0.000 0.415 95 G N 1.730 110.475 108.800 -0.092 0.000 2.440 95 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 95 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 95 G C 1.445 176.025 174.900 -0.534 0.000 1.154 95 G CA 0.994 46.054 45.100 -0.067 0.000 0.767 95 G HN 0.339 nan 8.290 nan 0.000 0.552 96 L N 0.506 121.093 121.223 -1.061 0.000 1.971 96 L HA -0.166 4.173 4.340 -0.002 0.000 0.215 96 L C 2.795 179.417 176.870 -0.412 0.000 1.072 96 L CA 2.883 56.981 54.840 -1.236 0.000 0.758 96 L CB -0.984 40.730 42.059 -0.574 0.000 0.889 96 L HN 0.350 nan 8.230 nan 0.000 0.433 97 Q N -0.964 118.716 119.800 -0.201 0.000 2.197 97 Q HA -0.222 4.117 4.340 -0.002 0.000 0.207 97 Q C 2.085 178.107 176.000 0.037 0.000 0.984 97 Q CA 2.044 57.857 55.803 0.017 0.000 0.869 97 Q CB -0.290 28.459 28.738 0.019 0.000 0.906 97 Q HN 0.726 nan 8.270 nan 0.000 0.426 98 A N -0.086 122.708 122.820 -0.044 0.000 1.930 98 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 98 A C 2.175 179.767 177.584 0.014 0.000 1.175 98 A CA 1.518 53.548 52.037 -0.010 0.000 0.627 98 A CB -0.835 18.161 19.000 -0.005 0.000 0.815 98 A HN 0.504 nan 8.150 nan 0.000 0.443 99 A N -1.372 121.463 122.820 0.025 0.000 1.872 99 A HA -0.127 4.192 4.320 -0.002 0.000 0.214 99 A C 2.118 179.761 177.584 0.098 0.000 1.187 99 A CA 1.144 53.237 52.037 0.092 0.000 0.614 99 A CB -0.960 18.174 19.000 0.223 0.000 0.826 99 A HN 0.857 nan 8.150 nan 0.000 0.442 100 W N 0.840 122.076 121.300 -0.107 0.000 2.387 100 W HA -0.185 4.474 4.660 -0.001 0.000 0.272 100 W C 1.520 177.978 176.519 -0.101 0.000 1.224 100 W CA 1.856 59.121 57.345 -0.133 0.000 1.210 100 W CB 0.080 29.445 29.460 -0.157 0.000 1.125 100 W HN 0.451 nan 8.180 nan 0.000 0.572 101 E N 0.653 120.801 120.200 -0.087 0.000 2.046 101 E HA -0.107 4.242 4.350 -0.002 0.000 0.190 101 E C 2.458 178.950 176.600 -0.181 0.000 0.982 101 E CA 2.106 58.404 56.400 -0.169 0.000 0.800 101 E CB -0.688 28.978 29.700 -0.057 0.000 0.756 101 E HN 0.169 nan 8.360 nan 0.000 0.449 102 A N 0.405 123.164 122.820 -0.101 0.000 1.902 102 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 102 A C 2.158 179.671 177.584 -0.119 0.000 1.181 102 A CA 1.396 53.384 52.037 -0.081 0.000 0.623 102 A CB -0.737 18.245 19.000 -0.029 0.000 0.818 102 A HN 0.327 nan 8.150 nan 0.000 0.443 103 L N 0.063 121.195 121.223 -0.152 0.000 2.012 103 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 103 L C 2.505 179.206 176.870 -0.282 0.000 1.073 103 L CA 2.470 57.199 54.840 -0.185 0.000 0.748 103 L CB -0.755 41.208 42.059 -0.160 0.000 0.891 103 L HN 0.532 nan 8.230 nan 0.000 0.431 104 Q N -1.336 118.182 119.800 -0.472 0.000 2.124 104 Q HA -0.174 4.165 4.340 -0.002 0.000 0.202 104 Q C 1.942 177.843 176.000 -0.166 0.000 0.977 104 Q CA 2.038 57.613 55.803 -0.381 0.000 0.850 104 Q CB -0.462 27.971 28.738 -0.510 0.000 0.901 104 Q HN 0.567 nan 8.270 nan 0.000 0.429 105 T N 1.044 115.506 114.554 -0.154 0.000 2.545 105 T HA -0.152 4.197 4.350 -0.002 0.000 0.261 105 T C 1.232 175.897 174.700 -0.058 0.000 1.097 105 T CA 1.119 63.167 62.100 -0.086 0.000 1.189 105 T CB -0.423 68.401 68.868 -0.074 0.000 0.863 105 T HN 0.239 nan 8.240 nan 0.000 0.405 106 S N -0.087 115.579 115.700 -0.056 0.000 2.580 106 S HA 0.285 4.754 4.470 -0.002 0.000 0.261 106 S C 1.266 175.851 174.600 -0.025 0.000 1.366 106 S CA -0.036 58.143 58.200 -0.034 0.000 0.996 106 S CB 0.426 63.608 63.200 -0.031 0.000 0.902 106 S HN 0.564 nan 8.310 nan 0.000 0.566 107 G N 1.694 110.489 108.800 -0.007 0.000 3.523 107 G HA2 0.191 4.150 3.960 -0.002 0.000 0.270 107 G HA3 0.191 4.150 3.960 -0.002 0.000 0.270 107 G C 0.259 175.169 174.900 0.018 0.000 1.134 107 G CA -0.420 44.686 45.100 0.010 0.000 0.825 107 G HN 0.622 nan 8.290 nan 0.000 0.534 108 R N 1.169 121.672 120.500 0.005 0.000 2.698 108 R HA 0.105 4.444 4.340 -0.002 0.000 0.266 108 R C -1.891 174.424 176.300 0.026 0.000 1.026 108 R CA -0.912 55.194 56.100 0.011 0.000 1.102 108 R CB 0.275 30.575 30.300 -0.000 0.000 0.978 108 R HN 0.065 nan 8.270 nan 0.000 0.436 109 P HA -0.050 nan 4.420 nan 0.000 0.248 109 P C -0.158 177.173 177.300 0.051 0.000 1.550 109 P CA 0.446 63.579 63.100 0.055 0.000 1.252 109 P CB -0.316 31.413 31.700 0.049 0.000 1.869 110 I N 3.005 123.605 120.570 0.050 0.000 2.948 110 I HA -0.078 4.091 4.170 -0.002 0.000 0.284 110 I C 1.314 177.453 176.117 0.037 0.000 1.181 110 I CA 1.031 62.326 61.300 -0.008 0.000 1.372 110 I CB -0.539 37.369 38.000 -0.154 0.000 1.443 110 I HN 0.340 nan 8.210 nan 0.000 0.554 111 T N 2.997 117.563 114.554 0.020 0.000 2.864 111 T HA 0.433 4.782 4.350 -0.002 0.000 0.289 111 T C -2.155 172.549 174.700 0.007 0.000 1.082 111 T CA -1.831 60.290 62.100 0.035 0.000 1.009 111 T CB 1.942 70.840 68.868 0.050 0.000 1.234 111 T HN 0.031 nan 8.240 nan 0.000 0.526 112 P HA -0.067 nan 4.420 nan 0.000 0.213 112 P C 1.863 179.201 177.300 0.063 0.000 1.176 112 P CA 1.987 65.118 63.100 0.052 0.000 0.919 112 P CB -0.586 31.158 31.700 0.073 0.000 0.791 113 G N -1.568 107.268 108.800 0.061 0.000 2.485 113 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.221 113 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.221 113 G C 1.327 176.263 174.900 0.061 0.000 1.115 113 G CA 1.600 46.740 45.100 0.067 0.000 0.751 113 G HN 0.239 nan 8.290 nan 0.000 0.567 114 T N 0.757 115.335 114.554 0.040 0.000 2.951 114 T HA 0.088 4.437 4.350 -0.002 0.000 0.268 114 T C 2.313 177.035 174.700 0.036 0.000 1.073 114 T CA 0.510 62.631 62.100 0.035 0.000 1.134 114 T CB -0.007 68.873 68.868 0.020 0.000 0.884 114 T HN 0.191 nan 8.240 nan 0.000 0.479 115 L N 0.233 121.459 121.223 0.005 0.000 2.162 115 L HA 0.170 4.509 4.340 -0.002 0.000 0.205 115 L C 2.804 179.738 176.870 0.106 0.000 1.086 115 L CA 0.698 55.519 54.840 -0.031 0.000 0.778 115 L CB -0.346 41.586 42.059 -0.212 0.000 0.928 115 L HN 0.098 nan 8.230 nan 0.000 0.446 116 R N 0.046 120.646 120.500 0.167 0.000 2.096 116 R HA -0.239 4.100 4.340 -0.002 0.000 0.235 116 R C 2.285 178.712 176.300 0.213 0.000 1.127 116 R CA 1.622 57.897 56.100 0.291 0.000 0.968 116 R CB -0.004 30.457 30.300 0.269 0.000 0.861 116 R HN 0.188 nan 8.270 nan 0.000 0.440 117 Q N 0.470 120.346 119.800 0.127 0.000 2.049 117 Q HA -0.024 4.315 4.340 -0.002 0.000 0.198 117 Q C 2.073 178.128 176.000 0.092 0.000 0.971 117 Q CA 1.499 57.352 55.803 0.083 0.000 0.833 117 Q CB -0.159 28.612 28.738 0.055 0.000 0.896 117 Q HN 0.396 nan 8.270 nan 0.000 0.434 118 L N -0.273 121.019 121.223 0.115 0.000 2.129 118 L HA -0.243 4.097 4.340 -0.002 0.000 0.212 118 L C 2.210 179.229 176.870 0.248 0.000 1.087 118 L CA 1.191 56.136 54.840 0.176 0.000 0.757 118 L CB -0.603 41.536 42.059 0.134 0.000 0.896 118 L HN 0.276 nan 8.230 nan 0.000 0.434 119 A N -0.028 122.912 122.820 0.201 0.000 1.930 119 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 119 A C 2.129 179.814 177.584 0.168 0.000 1.176 119 A CA 1.032 53.214 52.037 0.242 0.000 0.632 119 A CB -0.447 18.778 19.000 0.375 0.000 0.819 119 A HN 0.368 nan 8.150 nan 0.000 0.445 120 I N -0.325 120.306 120.570 0.101 0.000 2.676 120 I HA -0.124 4.045 4.170 -0.002 0.000 0.259 120 I C 1.626 177.672 176.117 -0.119 0.000 1.194 120 I CA 1.209 62.511 61.300 0.003 0.000 1.473 120 I CB -0.281 37.718 38.000 -0.002 0.000 1.096 120 I HN 0.145 nan 8.210 nan 0.000 0.443 121 T N -0.722 113.728 114.554 -0.173 0.000 3.148 121 T HA -0.013 4.336 4.350 -0.002 0.000 0.253 121 T C 0.335 174.466 174.700 -0.949 0.000 1.134 121 T CA 0.841 62.654 62.100 -0.478 0.000 1.051 121 T CB -0.312 68.291 68.868 -0.442 0.000 0.959 121 T HN 0.440 nan 8.240 nan 0.000 0.525 122 H N -0.588 118.333 119.070 -0.248 0.000 2.885 122 H HA 0.236 4.791 4.556 -0.002 0.000 0.237 122 H C -0.158 175.033 175.328 -0.228 0.000 1.229 122 H CA -0.756 55.118 56.048 -0.290 0.000 0.947 122 H CB -0.010 29.677 29.762 -0.126 0.000 2.223 122 H HN 0.178 nan 8.280 nan 0.000 0.628 123 H N -0.854 118.251 119.070 0.059 0.000 2.781 123 H HA -0.135 4.420 4.556 -0.001 0.000 0.301 123 H C -0.325 175.048 175.328 0.076 0.000 1.124 123 H CA 0.881 56.955 56.048 0.043 0.000 1.154 123 H CB -2.016 27.757 29.762 0.019 0.000 1.355 123 H HN 0.210 nan 8.280 nan 0.000 0.385 124 V N 2.144 122.169 119.914 0.184 0.000 2.240 124 V HA 0.113 4.232 4.120 -0.002 0.000 0.265 124 V C 1.500 177.764 176.094 0.285 0.000 1.073 124 V CA -0.031 62.403 62.300 0.223 0.000 0.857 124 V CB 0.700 32.648 31.823 0.209 0.000 1.114 124 V HN 0.235 nan 8.190 nan 0.000 0.469 125 L N 1.884 123.247 121.223 0.234 0.000 2.575 125 L HA 0.185 4.524 4.340 -0.002 0.000 0.228 125 L C 1.531 178.592 176.870 0.319 0.000 1.075 125 L CA 0.121 55.084 54.840 0.205 0.000 0.867 125 L CB 0.127 42.183 42.059 -0.006 0.000 1.097 125 L HN 0.683 nan 8.230 nan 0.000 0.485 126 S N 0.428 116.289 115.700 0.268 0.000 2.569 126 S HA 0.430 4.899 4.470 -0.002 0.000 0.274 126 S C 0.220 175.001 174.600 0.302 0.000 1.353 126 S CA 0.037 58.401 58.200 0.275 0.000 1.023 126 S CB 1.199 64.539 63.200 0.233 0.000 0.876 126 S HN 0.214 nan 8.310 nan 0.000 0.540 127 G N 0.259 109.212 108.800 0.255 0.000 2.725 127 G HA2 0.690 4.649 3.960 -0.002 0.000 0.288 127 G HA3 0.690 4.649 3.960 -0.002 0.000 0.288 127 G C -1.579 172.951 174.900 -0.616 0.000 1.399 127 G CA -1.221 43.799 45.100 -0.133 0.000 0.859 127 G HN 0.956 nan 8.290 nan 0.000 0.479 128 K N -0.649 118.995 120.400 -1.259 0.000 2.482 128 K HA 0.327 4.646 4.320 -0.002 0.000 0.251 128 K C -1.721 174.303 176.600 -0.960 0.000 0.936 128 K CA -0.962 54.636 56.287 -1.149 0.000 0.791 128 K CB 2.166 33.908 32.500 -1.263 0.000 1.213 128 K HN 0.533 nan 8.250 nan 0.000 0.428 129 W N 4.519 125.500 121.300 -0.531 0.000 2.345 129 W HA 0.280 4.939 4.660 -0.002 0.000 0.308 129 W C -0.155 176.234 176.519 -0.217 0.000 1.273 129 W CA -0.651 56.586 57.345 -0.179 0.000 1.243 129 W CB 0.783 30.252 29.460 0.015 0.000 1.260 129 W HN 0.357 nan 8.180 nan 0.000 0.509 133 L N 1.531 122.778 121.223 0.038 0.000 2.439 133 L HA 0.315 4.654 4.340 -0.002 0.000 0.269 133 L C 1.313 178.171 176.870 -0.020 0.000 1.179 133 L CA 0.264 55.104 54.840 0.001 0.000 0.828 133 L CB 0.400 42.456 42.059 -0.004 0.000 1.106 133 L HN 0.636 nan 8.230 nan 0.000 0.467 134 A N 6.088 128.875 122.820 -0.056 0.000 2.462 134 A HA 0.397 4.716 4.320 -0.002 0.000 0.243 134 A C -1.956 175.563 177.584 -0.108 0.000 1.076 134 A CA -0.853 51.134 52.037 -0.083 0.000 0.773 134 A CB -0.588 18.342 19.000 -0.117 0.000 1.010 134 A HN 0.563 nan 8.150 nan 0.000 0.493 135 P HA 0.388 nan 4.420 nan 0.000 0.271 135 P C 0.716 177.932 177.300 -0.139 0.000 1.244 135 P CA 1.248 64.290 63.100 -0.097 0.000 0.793 135 P CB 0.511 32.166 31.700 -0.075 0.000 0.984 136 G N 0.838 109.579 108.800 -0.099 0.000 2.451 136 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.208 136 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.208 136 G C 0.292 175.165 174.900 -0.046 0.000 1.248 136 G CA -0.021 45.025 45.100 -0.090 0.000 0.989 136 G HN 0.469 nan 8.290 nan 0.000 0.559 137 F N 0.637 120.592 119.950 0.008 0.000 2.604 137 F HA 0.355 4.881 4.527 -0.002 0.000 0.298 137 F C 2.156 177.992 175.800 0.059 0.000 1.131 137 F CA 1.472 59.491 58.000 0.032 0.000 1.457 137 F CB -0.326 38.689 39.000 0.024 0.000 1.095 137 F HN 0.404 nan 8.300 nan 0.000 0.574 138 K N 0.708 120.859 120.400 -0.416 0.000 2.062 138 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 138 K C 2.010 178.596 176.600 -0.022 0.000 1.051 138 K CA 1.354 57.496 56.287 -0.242 0.000 0.941 138 K CB -0.463 31.802 32.500 -0.393 0.000 0.719 138 K HN 0.321 nan 8.250 nan 0.000 0.440 139 L N 1.782 122.978 121.223 -0.044 0.000 2.046 139 L HA -0.167 4.173 4.340 -0.002 0.000 0.208 139 L C 1.204 178.139 176.870 0.110 0.000 1.077 139 L CA 2.000 56.847 54.840 0.011 0.000 0.747 139 L CB -0.359 41.677 42.059 -0.039 0.000 0.896 139 L HN 0.063 nan 8.230 nan 0.000 0.432 140 D N -1.531 118.946 120.400 0.129 0.000 2.149 140 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 140 D C 2.088 178.520 176.300 0.221 0.000 0.972 140 D CA 1.315 55.432 54.000 0.194 0.000 0.835 140 D CB -0.355 40.538 40.800 0.155 0.000 0.966 140 D HN 0.541 nan 8.370 nan 0.000 0.476 141 H N 0.862 120.011 119.070 0.132 0.000 2.389 141 H HA 0.087 4.642 4.556 -0.001 0.000 0.299 141 H C 1.744 177.116 175.328 0.073 0.000 1.081 141 H CA 1.601 57.714 56.048 0.108 0.000 1.345 141 H CB 0.157 30.008 29.762 0.149 0.000 1.393 141 H HN 0.059 nan 8.280 nan 0.000 0.520 142 A N 1.313 124.300 122.820 0.278 0.000 1.929 142 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 142 A C 2.504 180.186 177.584 0.163 0.000 1.176 142 A CA 0.907 53.060 52.037 0.194 0.000 0.628 142 A CB -1.433 17.657 19.000 0.149 0.000 0.816 142 A HN 0.761 nan 8.150 nan 0.000 0.444 143 W N 0.740 122.034 121.300 -0.010 0.000 2.388 143 W HA -0.112 4.547 4.660 -0.001 0.000 0.294 143 W C 2.128 178.629 176.519 -0.030 0.000 1.212 143 W CA 1.292 58.627 57.345 -0.017 0.000 1.271 143 W CB -0.044 29.403 29.460 -0.021 0.000 1.126 143 W HN 0.423 nan 8.180 nan 0.000 0.535 144 A N 1.393 124.109 122.820 -0.173 0.000 1.845 144 A HA -0.117 4.202 4.320 -0.002 0.000 0.215 144 A C 2.236 179.631 177.584 -0.316 0.000 1.195 144 A CA 2.280 54.130 52.037 -0.313 0.000 0.616 144 A CB -1.749 17.120 19.000 -0.217 0.000 0.832 144 A HN 0.361 nan 8.150 nan 0.000 0.443 145 G N -0.317 108.326 108.800 -0.261 0.000 2.462 145 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.220 145 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.220 145 G C 1.495 176.287 174.900 -0.179 0.000 1.121 145 G CA 1.122 46.099 45.100 -0.205 0.000 0.758 145 G HN 0.488 nan 8.290 nan 0.000 0.559 146 I N 1.034 121.487 120.570 -0.194 0.000 2.202 146 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 146 I C 3.291 179.232 176.117 -0.293 0.000 1.091 146 I CA 0.831 62.026 61.300 -0.174 0.000 1.368 146 I CB -0.243 37.716 38.000 -0.068 0.000 1.058 146 I HN 0.245 nan 8.210 nan 0.000 0.410 147 A N 0.871 123.371 122.820 -0.534 0.000 1.865 147 A HA -0.282 4.037 4.320 -0.002 0.000 0.217 147 A C 2.425 179.840 177.584 -0.282 0.000 1.191 147 A CA 1.955 53.688 52.037 -0.508 0.000 0.623 147 A CB -0.759 17.875 19.000 -0.609 0.000 0.826 147 A HN 0.357 nan 8.150 nan 0.000 0.444 148 R N -0.451 119.900 120.500 -0.249 0.000 2.193 148 R HA -0.069 4.271 4.340 -0.002 0.000 0.229 148 R C 1.920 178.153 176.300 -0.110 0.000 1.110 148 R CA 1.192 57.192 56.100 -0.167 0.000 0.988 148 R CB -0.286 29.924 30.300 -0.150 0.000 0.871 148 R HN 0.471 nan 8.270 nan 0.000 0.458 149 A N -0.340 122.413 122.820 -0.111 0.000 2.132 149 A HA 0.067 4.386 4.320 -0.002 0.000 0.213 149 A C 1.777 179.342 177.584 -0.032 0.000 1.154 149 A CA 0.379 52.381 52.037 -0.057 0.000 0.753 149 A CB 0.408 19.380 19.000 -0.047 0.000 0.826 149 A HN 0.201 nan 8.150 nan 0.000 0.469 150 V N -1.141 118.739 119.914 -0.057 0.000 3.307 150 V HA -0.045 4.075 4.120 -0.002 0.000 0.253 150 V C 2.259 178.361 176.094 0.013 0.000 1.149 150 V CA 1.081 63.370 62.300 -0.018 0.000 1.112 150 V CB 0.501 32.295 31.823 -0.049 0.000 0.777 150 V HN 0.314 nan 8.190 nan 0.000 0.464 151 V N 0.123 120.033 119.914 -0.008 0.000 2.446 151 V HA -0.107 4.012 4.120 -0.002 0.000 0.244 151 V C 2.255 178.374 176.094 0.041 0.000 1.039 151 V CA 1.605 63.930 62.300 0.041 0.000 1.045 151 V CB -0.305 31.526 31.823 0.013 0.000 0.681 151 V HN 0.588 nan 8.190 nan 0.000 0.459 152 E N 0.069 120.278 120.200 0.014 0.000 2.347 152 E HA 0.077 4.426 4.350 -0.002 0.000 0.196 152 E C 1.682 178.301 176.600 0.031 0.000 1.008 152 E CA 0.743 57.154 56.400 0.018 0.000 0.852 152 E CB 0.018 29.719 29.700 0.002 0.000 0.783 152 E HN 0.652 nan 8.360 nan 0.000 0.505 153 G N 1.551 110.375 108.800 0.039 0.000 2.159 153 G HA2 -0.286 3.674 3.960 -0.002 0.000 0.227 153 G HA3 -0.286 3.674 3.960 -0.002 0.000 0.227 153 G C 0.740 175.670 174.900 0.049 0.000 0.986 153 G CA 0.061 45.193 45.100 0.053 0.000 0.651 153 G HN 0.178 nan 8.290 nan 0.000 0.523 154 R N -0.489 120.033 120.500 0.037 0.000 2.320 154 R HA 0.511 4.850 4.340 -0.002 0.000 0.211 154 R C 0.404 176.736 176.300 0.053 0.000 0.931 154 R CA 0.539 56.661 56.100 0.037 0.000 1.071 154 R CB 0.137 30.450 30.300 0.021 0.000 1.025 154 R HN 0.435 nan 8.270 nan 0.000 0.495 155 L N -1.080 120.182 121.223 0.065 0.000 2.612 155 L HA 0.154 4.493 4.340 -0.002 0.000 0.256 155 L C 0.350 177.285 176.870 0.108 0.000 0.949 155 L CA -0.667 54.228 54.840 0.092 0.000 0.867 155 L CB 2.424 44.528 42.059 0.075 0.000 1.417 155 L HN -0.125 nan 8.230 nan 0.000 0.414 156 Q N 0.504 120.395 119.800 0.152 0.000 2.036 156 Q HA 0.143 4.482 4.340 -0.002 0.000 0.195 156 Q C -0.131 175.955 176.000 0.143 0.000 0.971 156 Q CA 1.085 57.005 55.803 0.195 0.000 0.826 156 Q CB 0.845 29.737 28.738 0.256 0.000 0.896 156 Q HN 0.398 nan 8.270 nan 0.000 0.449 157 V N -1.018 118.968 119.914 0.120 0.000 3.077 157 V HA 0.752 4.871 4.120 -0.002 0.000 0.299 157 V C -2.118 174.052 176.094 0.126 0.000 1.276 157 V CA -0.439 61.826 62.300 -0.060 0.000 0.993 157 V CB 2.046 33.700 31.823 -0.281 0.000 1.076 157 V HN 0.174 nan 8.190 nan 0.000 0.434 158 A N 5.304 128.182 122.820 0.097 0.000 2.587 158 A HA 0.999 5.318 4.320 -0.002 0.000 0.293 158 A C -1.192 176.641 177.584 0.415 0.000 1.087 158 A CA -0.782 51.423 52.037 0.282 0.000 0.692 158 A CB 2.212 21.377 19.000 0.275 0.000 1.291 158 A HN 0.829 nan 8.150 nan 0.000 0.407 159 K N -0.333 120.275 120.400 0.347 0.000 2.533 159 K HA 0.728 5.047 4.320 -0.002 0.000 0.272 159 K C -1.783 174.750 176.600 -0.112 0.000 0.985 159 K CA -0.765 55.588 56.287 0.109 0.000 0.876 159 K CB 2.583 34.976 32.500 -0.178 0.000 1.452 159 K HN 0.689 nan 8.250 nan 0.000 0.439 160 V N 0.543 120.237 119.914 -0.367 0.000 2.971 160 V HA 0.374 4.493 4.120 -0.002 0.000 0.309 160 V C -1.177 174.694 176.094 -0.372 0.000 1.130 160 V CA -0.538 61.504 62.300 -0.430 0.000 0.964 160 V CB 2.402 33.604 31.823 -1.035 0.000 1.029 160 V HN 0.854 nan 8.190 nan 0.000 0.427 161 S N 7.498 122.962 115.700 -0.394 0.000 2.510 161 S HA 0.336 4.805 4.470 -0.002 0.000 0.279 161 S C -2.503 171.799 174.600 -0.495 0.000 1.284 161 S CA -0.543 57.303 58.200 -0.590 0.000 1.059 161 S CB 0.678 63.637 63.200 -0.401 0.000 0.901 161 S HN 0.758 nan 8.310 nan 0.000 0.491 162 P HA 0.154 nan 4.420 nan 0.000 0.276 162 P C -0.262 176.852 177.300 -0.312 0.000 1.244 162 P CA -0.775 62.093 63.100 -0.387 0.000 0.801 162 P CB 0.565 32.039 31.700 -0.377 0.000 1.006 163 R N 1.057 121.424 120.500 -0.222 0.000 2.526 163 R HA 0.163 4.502 4.340 -0.002 0.000 0.319 163 R C 0.237 176.433 176.300 -0.173 0.000 0.888 163 R CA 0.299 56.300 56.100 -0.165 0.000 1.127 163 R CB -0.373 29.862 30.300 -0.108 0.000 0.888 163 R HN 0.589 nan 8.270 nan 0.000 0.410 164 A N 4.278 127.004 122.820 -0.156 0.000 2.869 164 A HA 0.372 4.691 4.320 -0.002 0.000 0.244 164 A C 0.269 177.837 177.584 -0.027 0.000 1.374 164 A CA -0.531 51.423 52.037 -0.138 0.000 0.913 164 A CB 0.641 19.537 19.000 -0.173 0.000 1.589 164 A HN 0.658 nan 8.150 nan 0.000 0.485 165 K N -0.137 120.289 120.400 0.043 0.000 2.020 165 K HA 0.015 4.334 4.320 -0.002 0.000 0.206 165 K C 1.601 178.210 176.600 0.015 0.000 1.038 165 K CA 1.451 57.775 56.287 0.062 0.000 0.947 165 K CB -0.706 31.864 32.500 0.117 0.000 0.744 165 K HN 0.736 nan 8.250 nan 0.000 0.442 166 E N 0.777 120.981 120.200 0.007 0.000 2.339 166 E HA -0.123 4.226 4.350 -0.002 0.000 0.201 166 E C 0.697 177.284 176.600 -0.021 0.000 1.015 166 E CA 0.564 56.958 56.400 -0.010 0.000 0.841 166 E CB -0.256 29.435 29.700 -0.016 0.000 0.754 166 E HN 0.442 nan 8.360 nan 0.000 0.508 167 G N -0.125 108.658 108.800 -0.028 0.000 2.960 167 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.267 167 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.267 167 G C 0.531 175.408 174.900 -0.039 0.000 1.492 167 G CA -0.158 44.920 45.100 -0.036 0.000 0.953 167 G HN 0.782 nan 8.290 nan 0.000 0.555 168 G N -0.381 108.394 108.800 -0.042 0.000 2.578 168 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.232 168 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.232 168 G C 0.268 175.142 174.900 -0.044 0.000 1.176 168 G CA 0.518 45.593 45.100 -0.042 0.000 0.968 168 G HN 1.326 nan 8.290 nan 0.000 0.583 169 R N 1.139 121.621 120.500 -0.030 0.000 2.438 169 R HA 0.434 4.773 4.340 -0.002 0.000 0.287 169 R C -0.024 176.282 176.300 0.011 0.000 1.077 169 R CA 0.159 56.255 56.100 -0.005 0.000 1.034 169 R CB 0.603 30.916 30.300 0.022 0.000 0.993 169 R HN 0.577 nan 8.270 nan 0.000 0.459 170 Q N 1.203 121.000 119.800 -0.004 0.000 2.337 170 Q HA 0.308 4.647 4.340 -0.002 0.000 0.266 170 Q C -0.958 175.018 176.000 -0.041 0.000 1.023 170 Q CA -0.678 55.099 55.803 -0.044 0.000 0.829 170 Q CB 2.988 31.648 28.738 -0.130 0.000 1.306 170 Q HN 0.327 nan 8.270 nan 0.000 0.449 171 V N 4.442 124.317 119.914 -0.064 0.000 2.607 171 V HA 0.423 4.542 4.120 -0.002 0.000 0.289 171 V C -0.526 175.481 176.094 -0.145 0.000 1.053 171 V CA -0.151 61.994 62.300 -0.258 0.000 0.996 171 V CB 0.651 32.230 31.823 -0.406 0.000 0.995 171 V HN 0.644 nan 8.190 nan 0.000 0.476 172 I N 5.580 126.057 120.570 -0.156 0.000 2.562 172 I HA 0.497 4.666 4.170 -0.002 0.000 0.301 172 I C -0.714 175.375 176.117 -0.047 0.000 1.003 172 I CA -0.517 60.760 61.300 -0.038 0.000 1.127 172 I CB 1.833 39.861 38.000 0.047 0.000 1.304 172 I HN 0.557 nan 8.210 nan 0.000 0.446 173 C N 4.946 124.238 119.300 -0.012 0.000 2.364 173 C HA 0.595 5.055 4.460 -0.002 0.000 0.324 173 C C -0.143 174.803 174.990 -0.074 0.000 1.234 173 C CA -0.762 58.169 59.018 -0.146 0.000 1.417 173 C CB 0.931 28.512 27.740 -0.265 0.000 2.101 173 C HN 0.399 nan 8.230 nan 0.000 0.466 174 V N 3.807 123.650 119.914 -0.119 0.000 2.407 174 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 174 V C -0.890 175.157 176.094 -0.078 0.000 1.018 174 V CA -0.466 61.861 62.300 0.046 0.000 0.842 174 V CB 0.753 32.676 31.823 0.167 0.000 0.996 174 V HN 0.771 nan 8.190 nan 0.000 0.426 175 Y N 2.603 122.947 120.300 0.073 0.000 2.320 175 Y HA 0.646 5.195 4.550 -0.001 0.000 0.324 175 Y C 0.982 176.967 175.900 0.141 0.000 1.190 175 Y CA -0.502 57.636 58.100 0.063 0.000 1.215 175 Y CB 1.756 40.245 38.460 0.048 0.000 1.221 175 Y HN 0.718 nan 8.280 nan 0.000 0.486 176 T N -2.961 111.776 114.554 0.305 0.000 2.926 176 T HA 0.211 4.560 4.350 -0.002 0.000 0.289 176 T C 0.508 175.345 174.700 0.229 0.000 1.054 176 T CA -0.663 61.591 62.100 0.256 0.000 1.015 176 T CB 1.636 70.652 68.868 0.245 0.000 1.167 176 T HN 0.701 nan 8.240 nan 0.000 0.526 177 D N -0.059 120.430 120.400 0.149 0.000 2.194 177 D HA -0.022 4.617 4.640 -0.002 0.000 0.204 177 D C 0.186 176.549 176.300 0.105 0.000 0.964 177 D CA 0.669 54.733 54.000 0.107 0.000 0.846 177 D CB 0.008 40.836 40.800 0.047 0.000 0.962 177 D HN 0.716 nan 8.370 nan 0.000 0.490 178 D N -0.822 119.631 120.400 0.089 0.000 2.855 178 D HA 0.133 4.772 4.640 -0.002 0.000 0.241 178 D C 0.281 176.608 176.300 0.044 0.000 1.277 178 D CA -0.919 53.098 54.000 0.027 0.000 0.918 178 D CB 0.827 41.582 40.800 -0.075 0.000 1.462 178 D HN -0.049 nan 8.370 nan 0.000 0.559 179 F N 2.122 122.139 119.950 0.111 0.000 2.771 179 F HA 0.106 4.632 4.527 -0.001 0.000 0.299 179 F C 1.504 177.336 175.800 0.053 0.000 1.177 179 F CA 0.844 58.908 58.000 0.107 0.000 1.450 179 F CB -0.680 38.455 39.000 0.224 0.000 1.114 179 F HN 0.314 nan 8.300 nan 0.000 0.587 180 T N -3.274 111.054 114.554 -0.377 0.000 3.060 180 T HA 0.091 4.440 4.350 -0.002 0.000 0.249 180 T C 0.089 174.727 174.700 -0.103 0.000 1.079 180 T CA 0.078 62.025 62.100 -0.256 0.000 1.013 180 T CB -0.505 68.119 68.868 -0.407 0.000 0.975 180 T HN 0.307 nan 8.240 nan 0.000 0.518 181 D N 0.651 120.982 120.400 -0.115 0.000 2.349 181 D HA 0.342 4.981 4.640 -0.002 0.000 0.232 181 D C 1.253 177.459 176.300 -0.156 0.000 1.071 181 D CA -0.853 53.085 54.000 -0.104 0.000 0.832 181 D CB 1.378 42.125 40.800 -0.088 0.000 1.086 181 D HN 0.058 nan 8.370 nan 0.000 0.504 182 R N 2.386 122.808 120.500 -0.130 0.000 2.097 182 R HA -0.147 4.192 4.340 -0.002 0.000 0.236 182 R C 1.821 178.022 176.300 -0.164 0.000 1.135 182 R CA 1.151 57.143 56.100 -0.179 0.000 0.934 182 R CB -0.579 29.669 30.300 -0.086 0.000 0.846 182 R HN 0.426 nan 8.270 nan 0.000 0.431 183 L N 0.994 122.161 121.223 -0.092 0.000 2.261 183 L HA -0.055 4.284 4.340 -0.002 0.000 0.216 183 L C 2.071 178.909 176.870 -0.054 0.000 1.114 183 L CA 1.880 56.685 54.840 -0.058 0.000 0.777 183 L CB -0.749 41.290 42.059 -0.034 0.000 0.910 183 L HN 0.289 nan 8.230 nan 0.000 0.440 184 G N -1.542 107.209 108.800 -0.081 0.000 2.402 184 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.216 184 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.216 184 G C 1.499 176.361 174.900 -0.062 0.000 1.162 184 G CA 0.907 45.974 45.100 -0.054 0.000 0.777 184 G HN 0.298 nan 8.290 nan 0.000 0.539 185 V N 0.868 120.653 119.914 -0.214 0.000 2.270 185 V HA -0.074 4.045 4.120 -0.002 0.000 0.245 185 V C 2.891 179.040 176.094 0.090 0.000 1.043 185 V CA 1.264 63.412 62.300 -0.254 0.000 1.014 185 V CB -0.476 30.842 31.823 -0.841 0.000 0.645 185 V HN 0.310 nan 8.190 nan 0.000 0.447 186 L N -0.429 120.793 121.223 -0.001 0.000 2.042 186 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 186 L C 2.667 179.581 176.870 0.074 0.000 1.076 186 L CA 1.652 56.525 54.840 0.056 0.000 0.749 186 L CB -0.509 41.552 42.059 0.004 0.000 0.893 186 L HN 0.359 nan 8.230 nan 0.000 0.432 187 E N 0.074 120.309 120.200 0.058 0.000 2.033 187 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 187 E C 2.179 178.834 176.600 0.092 0.000 1.011 187 E CA 1.731 58.167 56.400 0.060 0.000 0.815 187 E CB -0.335 29.395 29.700 0.050 0.000 0.755 187 E HN 0.443 nan 8.360 nan 0.000 0.451 188 A N 0.650 123.568 122.820 0.163 0.000 1.865 188 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 188 A C 2.109 179.755 177.584 0.104 0.000 1.191 188 A CA 2.275 54.440 52.037 0.213 0.000 0.623 188 A CB -1.136 18.124 19.000 0.433 0.000 0.826 188 A HN 0.409 nan 8.150 nan 0.000 0.444 189 D N -0.546 119.911 120.400 0.095 0.000 2.126 189 D HA -0.160 4.479 4.640 -0.002 0.000 0.190 189 D C 2.080 178.320 176.300 -0.101 0.000 1.001 189 D CA 2.050 55.932 54.000 -0.198 0.000 0.841 189 D CB -0.074 40.671 40.800 -0.092 0.000 0.949 189 D HN 0.372 nan 8.370 nan 0.000 0.446 190 S N -0.323 115.369 115.700 -0.012 0.000 2.370 190 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 190 S C 2.100 176.700 174.600 -0.000 0.000 1.033 190 S CA 1.184 59.386 58.200 0.003 0.000 1.011 190 S CB -0.549 62.661 63.200 0.018 0.000 0.852 190 S HN 0.506 nan 8.310 nan 0.000 0.457 191 A N 1.169 123.991 122.820 0.004 0.000 1.930 191 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 191 A C 2.044 179.616 177.584 -0.021 0.000 1.175 191 A CA 0.943 52.981 52.037 0.002 0.000 0.627 191 A CB -0.594 18.419 19.000 0.020 0.000 0.815 191 A HN 0.498 nan 8.150 nan 0.000 0.443 192 I N -0.951 119.589 120.570 -0.050 0.000 2.439 192 I HA -0.154 4.015 4.170 -0.002 0.000 0.251 192 I C 2.166 178.235 176.117 -0.080 0.000 1.139 192 I CA 0.670 61.922 61.300 -0.080 0.000 1.438 192 I CB -0.171 37.733 38.000 -0.160 0.000 1.085 192 I HN 0.139 nan 8.210 nan 0.000 0.427 193 R N 0.789 121.254 120.500 -0.058 0.000 2.275 193 R HA 0.153 4.492 4.340 -0.002 0.000 0.199 193 R C 1.902 178.202 176.300 -0.000 0.000 0.989 193 R CA 0.821 56.910 56.100 -0.020 0.000 1.016 193 R CB -0.517 29.843 30.300 0.101 0.000 0.918 193 R HN 0.294 nan 8.270 nan 0.000 0.473 194 A N 0.368 123.187 122.820 -0.003 0.000 2.147 194 A HA 0.244 4.563 4.320 -0.002 0.000 0.211 194 A C 1.854 179.434 177.584 -0.007 0.000 1.160 194 A CA 0.786 52.827 52.037 0.006 0.000 0.781 194 A CB 0.056 19.059 19.000 0.006 0.000 0.842 194 A HN 0.191 nan 8.150 nan 0.000 0.475 195 A N -1.290 121.517 122.820 -0.022 0.000 2.259 195 A HA 0.420 4.739 4.320 -0.002 0.000 0.208 195 A C 1.674 179.275 177.584 0.028 0.000 1.201 195 A CA 1.090 53.113 52.037 -0.024 0.000 0.824 195 A CB -0.915 18.059 19.000 -0.043 0.000 0.838 195 A HN 1.729 nan 8.150 nan 0.000 0.485 196 G N -0.914 107.886 108.800 -0.001 0.000 2.157 196 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.248 196 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.248 196 G C 0.121 174.947 174.900 -0.123 0.000 0.979 196 G CA 0.150 45.240 45.100 -0.017 0.000 0.650 196 G HN 0.461 nan 8.290 nan 0.000 0.529 197 I N 0.295 120.782 120.570 -0.137 0.000 2.496 197 I HA 0.276 4.445 4.170 -0.002 0.000 0.285 197 I C 1.283 177.165 176.117 -0.390 0.000 1.080 197 I CA 0.272 61.461 61.300 -0.184 0.000 1.404 197 I CB 1.219 39.153 38.000 -0.110 0.000 1.403 197 I HN 0.063 nan 8.210 nan 0.000 0.539 198 K N 4.248 124.401 120.400 -0.412 0.000 2.440 198 K HA 0.159 4.478 4.320 -0.002 0.000 0.207 198 K C 0.358 176.845 176.600 -0.189 0.000 1.112 198 K CA -0.186 55.735 56.287 -0.610 0.000 1.036 198 K CB 0.383 32.470 32.500 -0.688 0.000 0.935 198 K HN 0.799 nan 8.250 nan 0.000 0.564 199 C N 0.406 119.637 119.300 -0.116 0.000 2.705 199 C HA 0.356 4.815 4.460 -0.002 0.000 0.365 199 C C 0.926 175.920 174.990 0.007 0.000 1.353 199 C CA -1.628 57.374 59.018 -0.027 0.000 2.339 199 C CB -0.397 27.336 27.740 -0.013 0.000 2.576 199 C HN 0.274 nan 8.230 nan 0.000 0.716 200 L N 1.159 122.409 121.223 0.045 0.000 2.461 200 L HA 0.503 4.842 4.340 -0.002 0.000 0.272 200 L C -0.271 176.636 176.870 0.061 0.000 1.197 200 L CA 0.469 55.348 54.840 0.066 0.000 0.836 200 L CB -0.029 42.084 42.059 0.089 0.000 1.105 200 L HN 0.708 nan 8.230 nan 0.000 0.477 201 L N 3.811 125.063 121.223 0.047 0.000 2.385 201 L HA 0.596 4.935 4.340 -0.002 0.000 0.273 201 L C -0.463 176.660 176.870 0.421 0.000 0.990 201 L CA -0.690 54.186 54.840 0.059 0.000 0.821 201 L CB 1.980 43.763 42.059 -0.461 0.000 1.279 201 L HN 0.718 nan 8.230 nan 0.000 0.412 202 T N -1.468 113.421 114.554 0.557 0.000 2.848 202 T HA 0.422 4.771 4.350 -0.002 0.000 0.285 202 T C -1.062 173.905 174.700 0.445 0.000 0.995 202 T CA -0.622 61.792 62.100 0.525 0.000 0.970 202 T CB 1.401 70.430 68.868 0.268 0.000 0.976 202 T HN 0.367 nan 8.240 nan 0.000 0.441 203 Y N 2.822 123.086 120.300 -0.061 0.000 2.367 203 Y HA 0.526 5.075 4.550 -0.002 0.000 0.342 203 Y C 0.197 175.897 175.900 -0.335 0.000 0.979 203 Y CA -0.727 57.080 58.100 -0.488 0.000 1.161 203 Y CB 0.887 38.673 38.460 -1.123 0.000 1.155 203 Y HN 0.790 nan 8.280 nan 0.000 0.503 204 K N 8.898 128.973 120.400 -0.541 0.000 2.244 204 K HA 0.479 4.798 4.320 -0.002 0.000 0.260 204 K C -2.944 173.282 176.600 -0.623 0.000 0.951 204 K CA -2.471 53.523 56.287 -0.488 0.000 0.826 204 K CB 1.378 33.677 32.500 -0.334 0.000 1.108 204 K HN 0.360 nan 8.250 nan 0.000 0.433 205 P HA 0.070 nan 4.420 nan 0.000 0.280 205 P C -0.490 176.597 177.300 -0.355 0.000 1.244 205 P CA -0.194 62.571 63.100 -0.559 0.000 0.784 205 P CB 1.078 32.091 31.700 -1.145 0.000 0.913 206 D N 1.711 122.017 120.400 -0.156 0.000 2.158 206 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 206 D C 1.835 178.105 176.300 -0.050 0.000 0.995 206 D CA 0.971 54.876 54.000 -0.157 0.000 0.846 206 D CB -0.567 40.220 40.800 -0.022 0.000 0.941 206 D HN 0.126 nan 8.370 nan 0.000 0.456 207 V N 0.328 120.299 119.914 0.094 0.000 2.282 207 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 207 V C 1.968 178.079 176.094 0.029 0.000 1.057 207 V CA 1.709 64.096 62.300 0.146 0.000 1.032 207 V CB -0.520 31.388 31.823 0.141 0.000 0.645 207 V HN 0.098 nan 8.190 nan 0.000 0.447 208 Y N 1.326 121.428 120.300 -0.329 0.000 2.128 208 Y HA -0.180 4.369 4.550 -0.001 0.000 0.284 208 Y C 2.875 178.520 175.900 -0.426 0.000 1.154 208 Y CA 1.998 59.847 58.100 -0.418 0.000 1.149 208 Y CB -1.606 36.610 38.460 -0.406 0.000 0.976 208 Y HN 0.293 nan 8.280 nan 0.000 0.505 209 T N -0.438 113.984 114.554 -0.219 0.000 2.652 209 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 209 T C 1.676 176.261 174.700 -0.192 0.000 1.039 209 T CA 1.893 63.808 62.100 -0.307 0.000 1.153 209 T CB -0.782 67.894 68.868 -0.321 0.000 0.863 209 T HN 0.230 nan 8.240 nan 0.000 0.428 210 Y N 1.384 121.626 120.300 -0.096 0.000 2.151 210 Y HA -0.027 4.522 4.550 -0.002 0.000 0.284 210 Y C 2.075 177.899 175.900 -0.126 0.000 1.166 210 Y CA 0.606 58.663 58.100 -0.071 0.000 1.163 210 Y CB -0.729 37.694 38.460 -0.062 0.000 0.974 210 Y HN 0.186 nan 8.280 nan 0.000 0.511 211 L N -0.834 120.318 121.223 -0.119 0.000 2.650 211 L HA 0.111 4.450 4.340 -0.002 0.000 0.235 211 L C 1.753 178.494 176.870 -0.215 0.000 1.149 211 L CA 0.668 55.286 54.840 -0.369 0.000 0.887 211 L CB -0.957 40.472 42.059 -1.050 0.000 1.021 211 L HN 0.465 nan 8.230 nan 0.000 0.441 212 G N 1.101 109.844 108.800 -0.095 0.000 2.187 212 G HA2 -0.322 3.638 3.960 -0.002 0.000 0.261 212 G HA3 -0.322 3.638 3.960 -0.002 0.000 0.261 212 G C 0.361 175.247 174.900 -0.023 0.000 1.000 212 G CA 0.031 45.160 45.100 0.048 0.000 0.718 212 G HN 0.392 nan 8.290 nan 0.000 0.519 213 I N 0.177 120.578 120.570 -0.283 0.000 2.587 213 I HA 0.320 4.489 4.170 -0.002 0.000 0.284 213 I C 0.402 176.307 176.117 -0.353 0.000 1.134 213 I CA 0.044 61.199 61.300 -0.242 0.000 1.410 213 I CB 0.196 37.876 38.000 -0.534 0.000 1.392 213 I HN 0.079 nan 8.210 nan 0.000 0.545 214 Y N 4.605 124.957 120.300 0.086 0.000 2.576 214 Y HA 0.297 4.846 4.550 -0.002 0.000 0.346 214 Y C 1.117 177.074 175.900 0.095 0.000 1.018 214 Y CA -1.109 57.042 58.100 0.085 0.000 1.050 214 Y CB 1.362 39.868 38.460 0.076 0.000 1.280 214 Y HN 0.499 nan 8.280 nan 0.000 0.474 215 R N 1.129 121.786 120.500 0.262 0.000 2.191 215 R HA -0.223 4.116 4.340 -0.002 0.000 0.248 215 R C 0.444 176.837 176.300 0.154 0.000 1.127 215 R CA 1.813 58.021 56.100 0.180 0.000 0.943 215 R CB -0.943 29.450 30.300 0.154 0.000 0.891 215 R HN 0.514 nan 8.270 nan 0.000 0.439 216 A N 2.676 125.581 122.820 0.141 0.000 2.437 216 A HA 0.296 4.615 4.320 -0.002 0.000 0.303 216 A C -0.836 176.789 177.584 0.068 0.000 1.324 216 A CA -0.330 51.758 52.037 0.085 0.000 0.983 216 A CB -0.548 18.485 19.000 0.055 0.000 1.142 216 A HN 0.751 nan 8.150 nan 0.000 0.541 217 N N 0.217 118.922 118.700 0.009 0.000 2.396 217 N HA 0.380 5.119 4.740 -0.002 0.000 0.275 217 N C 0.341 175.584 175.510 -0.445 0.000 1.218 217 N CA -1.079 51.917 53.050 -0.089 0.000 0.812 217 N CB 1.022 39.671 38.487 0.269 0.000 1.592 217 N HN 0.277 nan 8.380 nan 0.000 0.480 218 R N 0.080 120.033 120.500 -0.911 0.000 2.154 218 R HA -0.117 4.222 4.340 -0.002 0.000 0.248 218 R C 0.284 175.946 176.300 -1.063 0.000 1.155 218 R CA 1.971 57.407 56.100 -1.106 0.000 0.979 218 R CB -0.197 29.216 30.300 -1.478 0.000 0.869 218 R HN 0.688 nan 8.270 nan 0.000 0.452 219 W N -0.094 121.063 121.300 -0.239 0.000 3.139 219 W HA 0.105 4.764 4.660 -0.001 0.000 0.260 219 W C 0.040 176.509 176.519 -0.083 0.000 1.312 219 W CA -0.070 57.191 57.345 -0.140 0.000 1.606 219 W CB -0.252 29.212 29.460 0.006 0.000 1.118 219 W HN 0.271 nan 8.180 nan 0.000 0.675 220 H N -0.545 118.633 119.070 0.178 0.000 2.770 220 H HA -0.136 4.419 4.556 -0.002 0.000 0.309 220 H C 0.023 175.439 175.328 0.147 0.000 1.206 220 H CA 0.783 56.906 56.048 0.125 0.000 1.147 220 H CB -2.069 27.742 29.762 0.081 0.000 1.422 220 H HN 0.155 nan 8.280 nan 0.000 0.420 221 L N 0.123 121.488 121.223 0.238 0.000 2.375 221 L HA 0.196 4.535 4.340 -0.002 0.000 0.271 221 L C 1.069 178.023 176.870 0.140 0.000 1.107 221 L CA -0.337 54.595 54.840 0.154 0.000 0.806 221 L CB 1.440 43.526 42.059 0.045 0.000 1.146 221 L HN 0.417 nan 8.230 nan 0.000 0.447 222 C N 5.603 124.985 119.300 0.137 0.000 2.322 222 C HA 0.301 4.760 4.460 -0.002 0.000 0.343 222 C C -0.578 174.540 174.990 0.214 0.000 1.190 222 C CA -1.561 57.539 59.018 0.136 0.000 1.704 222 C CB -0.249 27.547 27.740 0.093 0.000 2.293 222 C HN 0.617 nan 8.230 nan 0.000 0.523 223 P HA 0.012 nan 4.420 nan 0.000 0.236 223 P C 0.204 177.522 177.300 0.029 0.000 1.172 223 P CA 0.974 64.243 63.100 0.281 0.000 0.759 223 P CB 0.035 31.830 31.700 0.158 0.000 0.843 224 T N 0.637 115.183 114.554 -0.014 0.000 2.824 224 T HA 0.306 4.655 4.350 -0.002 0.000 0.282 224 T C 0.846 175.435 174.700 -0.184 0.000 0.993 224 T CA -0.385 61.650 62.100 -0.108 0.000 0.967 224 T CB 1.523 70.396 68.868 0.008 0.000 0.960 224 T HN -0.277 nan 8.240 nan 0.000 0.441 225 L N 2.290 123.313 121.223 -0.335 0.000 2.253 225 L HA 0.377 4.716 4.340 -0.002 0.000 0.205 225 L C -0.220 176.247 176.870 -0.672 0.000 1.078 225 L CA 1.097 55.592 54.840 -0.575 0.000 0.805 225 L CB -0.504 41.052 42.059 -0.838 0.000 0.963 225 L HN 0.615 nan 8.230 nan 0.000 0.459 226 Y N -1.315 118.932 120.300 -0.088 0.000 2.536 226 Y HA 0.617 5.166 4.550 -0.001 0.000 0.347 226 Y C 0.037 176.042 175.900 0.175 0.000 1.000 226 Y CA -1.335 56.747 58.100 -0.031 0.000 1.051 226 Y CB 1.576 39.897 38.460 -0.231 0.000 1.259 226 Y HN -0.111 nan 8.280 nan 0.000 0.468 227 E N 0.621 121.105 120.200 0.473 0.000 2.317 227 E HA 0.616 4.965 4.350 -0.002 0.000 0.270 227 E C -1.591 175.264 176.600 0.424 0.000 0.885 227 E CA -0.690 55.984 56.400 0.456 0.000 0.760 227 E CB 1.982 31.834 29.700 0.252 0.000 1.227 227 E HN 0.503 nan 8.360 nan 0.000 0.434 228 S N 2.930 118.788 115.700 0.264 0.000 2.774 228 S HA 0.438 4.907 4.470 -0.002 0.000 0.297 228 S C -1.151 173.482 174.600 0.055 0.000 1.143 228 S CA -0.769 57.475 58.200 0.073 0.000 1.090 228 S CB 0.694 63.758 63.200 -0.226 0.000 1.019 228 S HN 0.496 nan 8.310 nan 0.000 0.482 229 R N 3.818 124.362 120.500 0.073 0.000 2.265 229 R HA 0.514 4.853 4.340 -0.002 0.000 0.319 229 R C -1.132 175.220 176.300 0.086 0.000 1.006 229 R CA -0.627 55.521 56.100 0.080 0.000 0.880 229 R CB 0.218 30.554 30.300 0.061 0.000 1.077 229 R HN 0.558 nan 8.270 nan 0.000 0.454 230 F N 3.211 123.146 119.950 -0.024 0.000 2.399 230 F HA 0.293 4.819 4.527 -0.002 0.000 0.342 230 F C -0.288 175.504 175.800 -0.014 0.000 1.106 230 F CA 0.277 58.260 58.000 -0.028 0.000 1.196 230 F CB 1.041 40.020 39.000 -0.035 0.000 1.163 230 F HN 0.490 nan 8.300 nan 0.000 0.547 231 Q N 6.897 126.283 119.800 -0.689 0.000 2.341 231 Q HA 0.451 4.790 4.340 -0.002 0.000 0.268 231 Q C -1.032 174.692 176.000 -0.460 0.000 1.013 231 Q CA -0.701 54.864 55.803 -0.397 0.000 0.798 231 Q CB 2.401 30.971 28.738 -0.279 0.000 1.253 231 Q HN 0.630 nan 8.270 nan 0.000 0.457 232 L N 0.179 121.332 121.223 -0.118 0.000 2.431 232 L HA 0.640 4.980 4.340 -0.002 0.000 0.260 232 L C 1.190 178.043 176.870 -0.029 0.000 1.098 232 L CA 0.057 54.899 54.840 0.002 0.000 0.800 232 L CB 0.867 42.995 42.059 0.115 0.000 1.210 232 L HN 0.985 nan 8.230 nan 0.000 0.465 233 G N -0.489 108.310 108.800 -0.001 0.000 2.561 233 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.203 233 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.203 233 G C 0.816 175.708 174.900 -0.014 0.000 1.101 233 G CA -0.093 45.002 45.100 -0.008 0.000 0.711 233 G HN 1.500 nan 8.290 nan 0.000 0.511 234 G N -0.955 107.824 108.800 -0.035 0.000 2.179 234 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.220 234 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.220 234 G C 0.727 175.607 174.900 -0.033 0.000 0.990 234 G CA 1.033 46.115 45.100 -0.029 0.000 0.646 234 G HN 1.725 nan 8.290 nan 0.000 0.517 235 S N 0.032 115.709 115.700 -0.039 0.000 2.602 235 S HA 0.749 5.218 4.470 -0.002 0.000 0.240 235 S C 0.482 175.055 174.600 -0.045 0.000 0.992 235 S CA 0.848 59.028 58.200 -0.034 0.000 0.971 235 S CB 0.767 63.952 63.200 -0.024 0.000 0.855 235 S HN 1.753 nan 8.310 nan 0.000 0.481 236 A N 1.315 124.095 122.820 -0.068 0.000 2.606 236 A HA 0.657 4.976 4.320 -0.002 0.000 0.293 236 A C -0.942 176.572 177.584 -0.117 0.000 1.082 236 A CA -0.973 51.013 52.037 -0.085 0.000 0.685 236 A CB 1.048 19.989 19.000 -0.098 0.000 1.284 236 A HN 0.301 nan 8.150 nan 0.000 0.408 237 R N 0.922 121.355 120.500 -0.111 0.000 2.401 237 R HA 0.293 4.632 4.340 -0.002 0.000 0.299 237 R C 1.628 177.793 176.300 -0.225 0.000 1.064 237 R CA 0.553 56.579 56.100 -0.123 0.000 1.000 237 R CB 0.631 30.883 30.300 -0.080 0.000 0.973 237 R HN 1.056 nan 8.270 nan 0.000 0.438 238 G N 2.045 110.678 108.800 -0.279 0.000 2.728 238 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.224 238 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.224 238 G C 0.571 175.044 174.900 -0.711 0.000 1.123 238 G CA 1.248 45.993 45.100 -0.592 0.000 0.755 238 G HN 0.542 nan 8.290 nan 0.000 0.622 239 S N -1.417 114.121 115.700 -0.269 0.000 2.526 239 S HA 0.654 5.123 4.470 -0.002 0.000 0.293 239 S C -0.603 173.951 174.600 -0.077 0.000 1.092 239 S CA -0.863 57.260 58.200 -0.129 0.000 0.980 239 S CB 1.716 64.915 63.200 -0.002 0.000 1.048 239 S HN 0.390 nan 8.310 nan 0.000 0.483 240 R N 3.943 124.421 120.500 -0.038 0.000 2.412 240 R HA 0.560 4.899 4.340 -0.002 0.000 0.304 240 R C -1.738 174.592 176.300 0.050 0.000 1.066 240 R CA -0.420 55.679 56.100 -0.002 0.000 0.923 240 R CB 0.804 31.098 30.300 -0.010 0.000 1.156 240 R HN 0.505 nan 8.270 nan 0.000 0.513 241 V N 6.321 126.279 119.914 0.072 0.000 2.407 241 V HA 0.367 4.486 4.120 -0.002 0.000 0.278 241 V C 0.036 176.220 176.094 0.149 0.000 1.037 241 V CA -0.571 61.815 62.300 0.144 0.000 0.900 241 V CB 1.425 33.340 31.823 0.152 0.000 0.983 241 V HN 0.620 nan 8.190 nan 0.000 0.459 242 L N 3.918 125.261 121.223 0.199 0.000 2.333 242 L HA 0.500 4.839 4.340 -0.002 0.000 0.280 242 L C -0.134 176.880 176.870 0.239 0.000 1.004 242 L CA -0.537 54.407 54.840 0.174 0.000 0.820 242 L CB 1.911 44.048 42.059 0.130 0.000 1.247 242 L HN 0.561 nan 8.230 nan 0.000 0.416 243 D N 3.499 124.030 120.400 0.218 0.000 2.435 243 D HA 0.101 4.740 4.640 -0.002 0.000 0.230 243 D C 1.076 177.406 176.300 0.051 0.000 1.215 243 D CA -0.122 54.011 54.000 0.222 0.000 0.947 243 D CB 0.775 41.709 40.800 0.223 0.000 1.048 243 D HN 0.465 nan 8.370 nan 0.000 0.512 244 R N 2.479 122.969 120.500 -0.017 0.000 2.115 244 R HA -0.091 4.248 4.340 -0.002 0.000 0.230 244 R C 2.019 178.291 176.300 -0.045 0.000 1.111 244 R CA 1.193 57.280 56.100 -0.020 0.000 0.976 244 R CB -0.062 30.226 30.300 -0.020 0.000 0.870 244 R HN 0.403 nan 8.270 nan 0.000 0.445 245 A N 1.815 124.566 122.820 -0.116 0.000 1.902 245 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 245 A C 1.598 179.169 177.584 -0.021 0.000 1.181 245 A CA 1.459 53.449 52.037 -0.078 0.000 0.623 245 A CB -0.190 18.732 19.000 -0.129 0.000 0.818 245 A HN 0.280 nan 8.150 nan 0.000 0.443 246 N N -1.284 117.411 118.700 -0.008 0.000 2.220 246 N HA 0.023 4.762 4.740 -0.002 0.000 0.195 246 N C -0.280 175.246 175.510 0.027 0.000 1.123 246 N CA 0.335 53.396 53.050 0.018 0.000 0.874 246 N CB -0.063 38.443 38.487 0.032 0.000 0.995 246 N HN 0.625 nan 8.380 nan 0.000 0.498 247 N N 0.437 119.154 118.700 0.029 0.000 2.753 247 N HA -0.153 4.586 4.740 -0.002 0.000 0.252 247 N C -1.578 173.957 175.510 0.042 0.000 1.071 247 N CA -0.129 52.943 53.050 0.035 0.000 0.690 247 N CB -0.575 37.929 38.487 0.028 0.000 0.906 247 N HN -0.142 nan 8.380 nan 0.000 0.552 248 V N 1.464 121.412 119.914 0.057 0.000 2.483 248 V HA 0.224 4.343 4.120 -0.002 0.000 0.297 248 V C -0.005 176.131 176.094 0.071 0.000 1.027 248 V CA -0.619 61.716 62.300 0.059 0.000 0.855 248 V CB 1.769 33.630 31.823 0.063 0.000 0.995 248 V HN 0.164 nan 8.190 nan 0.000 0.424 249 E N 4.789 125.022 120.200 0.054 0.000 2.003 249 E HA 0.211 4.560 4.350 -0.002 0.000 0.279 249 E C 0.693 177.321 176.600 0.047 0.000 1.132 249 E CA -0.212 56.221 56.400 0.054 0.000 0.888 249 E CB 0.790 30.513 29.700 0.038 0.000 1.056 249 E HN 0.578 nan 8.360 nan 0.000 0.399 250 L N 2.445 123.703 121.223 0.058 0.000 2.549 250 L HA -0.076 4.263 4.340 -0.002 0.000 0.229 250 L C 0.453 177.337 176.870 0.024 0.000 1.158 250 L CA 0.371 55.231 54.840 0.035 0.000 0.842 250 L CB -1.059 41.014 42.059 0.023 0.000 0.952 250 L HN 0.624 nan 8.230 nan 0.000 0.452 251 T N 0.000 114.571 114.554 0.029 0.000 3.816 251 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 251 T CA 0.000 62.109 62.100 0.015 0.000 1.349 251 T CB 0.000 68.871 68.868 0.005 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658