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 2zrt_1_E DATA FIRST_RESID 24 DATA SEQUENCE DQSFLWNVFQ RVDKDRSGVI SDTELQQALS NGTWTPFNPV TVRSIISMFD DATA SEQUENCE RENKAGVNFS EFTGVWKYIT DWQNVFRTYD RDNSGMIDKN ELKQALSGFG DATA SEQUENCE YRLSDQFHDI LIRKFDRQGR GQIAFDDFIQ GCIVLQRLTD IFRRYDTDQD DATA SEQUENCE GWIQVSYEQY LSMVFS 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.369 176.300 0.114 0.000 2.045 24 D CA 0.000 54.026 54.000 0.043 0.000 0.868 24 D CB 0.000 40.830 40.800 0.049 0.000 0.688 25 Q N 0.237 120.109 119.800 0.121 0.000 2.181 25 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 25 Q C 1.367 177.506 176.000 0.232 0.000 0.980 25 Q CA 2.104 58.036 55.803 0.214 0.000 0.862 25 Q CB 0.097 28.952 28.738 0.194 0.000 0.905 25 Q HN 0.396 nan 8.270 nan 0.000 0.429 26 S N 0.553 116.351 115.700 0.164 0.000 2.359 26 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 26 S C 1.418 176.147 174.600 0.215 0.000 1.035 26 S CA 1.443 59.739 58.200 0.160 0.000 1.018 26 S CB -0.601 62.670 63.200 0.118 0.000 0.876 26 S HN 0.536 nan 8.310 nan 0.000 0.448 27 F N 2.134 122.124 119.950 0.067 0.000 2.051 27 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 27 F C 1.961 177.804 175.800 0.071 0.000 1.122 27 F CA 1.055 59.082 58.000 0.044 0.000 1.201 27 F CB -0.625 38.366 39.000 -0.015 0.000 0.978 27 F HN 0.081 nan 8.300 nan 0.000 0.472 28 L N 0.574 121.792 121.223 -0.007 0.000 2.083 28 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 28 L C 2.302 179.285 176.870 0.189 0.000 1.083 28 L CA 1.706 56.533 54.840 -0.021 0.000 0.752 28 L CB -1.396 40.750 42.059 0.146 0.000 0.899 28 L HN 0.613 nan 8.230 nan 0.000 0.433 29 W N 0.505 121.818 121.300 0.021 0.000 2.355 29 W HA -0.282 4.378 4.660 -0.001 0.000 0.309 29 W C 1.984 178.398 176.519 -0.174 0.000 1.206 29 W CA 1.923 59.106 57.345 -0.270 0.000 1.284 29 W CB -0.431 28.751 29.460 -0.463 0.000 1.145 29 W HN 0.315 nan 8.180 nan 0.000 0.502 30 N N 0.321 118.861 118.700 -0.267 0.000 2.166 30 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 30 N C 1.705 176.987 175.510 -0.380 0.000 1.019 30 N CA 2.072 54.914 53.050 -0.347 0.000 0.856 30 N CB -0.543 37.867 38.487 -0.127 0.000 0.993 30 N HN -0.091 nan 8.380 nan 0.000 0.426 31 V N 0.468 120.158 119.914 -0.374 0.000 2.407 31 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 31 V C 1.729 177.625 176.094 -0.330 0.000 1.055 31 V CA 1.395 63.504 62.300 -0.317 0.000 1.049 31 V CB -0.590 31.020 31.823 -0.355 0.000 0.662 31 V HN 0.299 nan 8.190 nan 0.000 0.455 32 F N 0.423 120.026 119.950 -0.578 0.000 2.146 32 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 32 F C 2.628 177.999 175.800 -0.715 0.000 1.096 32 F CA 1.749 59.242 58.000 -0.845 0.000 1.275 32 F CB -0.175 38.392 39.000 -0.722 0.000 1.008 32 F HN 0.079 nan 8.300 nan 0.000 0.480 33 Q N 0.199 119.627 119.800 -0.620 0.000 2.061 33 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 33 Q C 2.412 178.156 176.000 -0.428 0.000 0.984 33 Q CA 1.914 57.357 55.803 -0.599 0.000 0.846 33 Q CB -0.400 27.927 28.738 -0.684 0.000 0.902 33 Q HN 0.413 nan 8.270 nan 0.000 0.421 34 R N -0.378 119.902 120.500 -0.366 0.000 2.081 34 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 34 R C 2.361 178.492 176.300 -0.281 0.000 1.131 34 R CA 1.228 57.171 56.100 -0.262 0.000 0.960 34 R CB -0.183 29.999 30.300 -0.197 0.000 0.856 34 R HN 0.069 nan 8.270 nan 0.000 0.436 35 V N 0.603 120.289 119.914 -0.381 0.000 2.379 35 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 35 V C 0.741 176.569 176.094 -0.443 0.000 1.044 35 V CA 1.278 63.346 62.300 -0.386 0.000 1.036 35 V CB -0.416 31.137 31.823 -0.450 0.000 0.664 35 V HN 0.280 nan 8.190 nan 0.000 0.453 36 D N 0.461 120.485 120.400 -0.628 0.000 2.541 36 D HA 0.033 4.673 4.640 -0.000 0.000 0.231 36 D C 1.380 177.505 176.300 -0.292 0.000 1.163 36 D CA 0.300 53.989 54.000 -0.519 0.000 1.077 36 D CB 0.134 40.544 40.800 -0.650 0.000 1.110 36 D HN 0.281 nan 8.370 nan 0.000 0.499 37 K N 1.216 121.486 120.400 -0.218 0.000 1.985 37 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 37 K C 1.176 177.711 176.600 -0.108 0.000 1.047 37 K CA 1.721 57.920 56.287 -0.147 0.000 0.932 37 K CB -0.014 32.418 32.500 -0.113 0.000 0.716 37 K HN 0.430 nan 8.250 nan 0.000 0.439 38 D N -0.114 120.232 120.400 -0.090 0.000 2.363 38 D HA -0.084 4.556 4.640 -0.000 0.000 0.226 38 D C 0.178 176.448 176.300 -0.049 0.000 1.020 38 D CA 0.097 54.062 54.000 -0.058 0.000 0.892 38 D CB -0.116 40.658 40.800 -0.043 0.000 0.900 38 D HN 0.078 nan 8.370 nan 0.000 0.531 39 R N -0.263 120.194 120.500 -0.072 0.000 3.525 39 R HA -0.232 4.108 4.340 -0.000 0.000 0.276 39 R C 0.615 176.918 176.300 0.005 0.000 1.116 39 R CA 0.735 56.809 56.100 -0.042 0.000 0.745 39 R CB -2.123 28.162 30.300 -0.025 0.000 1.185 39 R HN 0.409 nan 8.270 nan 0.000 0.454 40 S N -1.660 114.039 115.700 -0.002 0.000 2.555 40 S HA 0.106 4.576 4.470 -0.000 0.000 0.230 40 S C 1.631 176.278 174.600 0.079 0.000 0.978 40 S CA 0.728 58.945 58.200 0.028 0.000 0.934 40 S CB 0.676 63.883 63.200 0.012 0.000 0.766 40 S HN 1.085 nan 8.310 nan 0.000 0.533 41 G N 0.179 109.058 108.800 0.131 0.000 2.199 41 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.254 41 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.254 41 G C 0.172 175.287 174.900 0.358 0.000 0.982 41 G CA 0.399 45.648 45.100 0.248 0.000 0.632 41 G HN 1.675 nan 8.290 nan 0.000 0.529 42 V N -2.071 117.976 119.914 0.223 0.000 3.040 42 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 42 V C 0.126 176.219 176.094 -0.002 0.000 1.115 42 V CA -1.732 60.693 62.300 0.209 0.000 0.998 42 V CB 2.150 34.056 31.823 0.138 0.000 1.042 42 V HN 0.364 nan 8.190 nan 0.000 0.433 43 I N 3.509 124.063 120.570 -0.026 0.000 2.337 43 I HA 0.398 4.568 4.170 -0.000 0.000 0.285 43 I C 0.997 177.094 176.117 -0.034 0.000 1.041 43 I CA -0.184 61.037 61.300 -0.131 0.000 1.199 43 I CB 1.389 39.280 38.000 -0.182 0.000 1.370 43 I HN 0.952 nan 8.210 nan 0.000 0.470 44 S N 3.624 119.298 115.700 -0.042 0.000 2.612 44 S HA -0.039 4.430 4.470 -0.000 0.000 0.253 44 S C 1.132 175.726 174.600 -0.011 0.000 1.346 44 S CA -0.185 58.006 58.200 -0.015 0.000 0.976 44 S CB 0.571 63.759 63.200 -0.020 0.000 0.949 44 S HN 0.757 nan 8.310 nan 0.000 0.584 45 D N -0.692 119.708 120.400 -0.001 0.000 2.371 45 D HA -0.090 4.550 4.640 -0.000 0.000 0.221 45 D C 1.452 177.752 176.300 -0.000 0.000 0.986 45 D CA 1.241 55.243 54.000 0.003 0.000 0.899 45 D CB -0.640 40.164 40.800 0.008 0.000 0.902 45 D HN 0.709 nan 8.370 nan 0.000 0.530 46 T N -3.543 111.006 114.554 -0.008 0.000 2.985 46 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 46 T C 1.640 176.326 174.700 -0.022 0.000 1.021 46 T CA -0.142 61.954 62.100 -0.008 0.000 0.957 46 T CB 0.330 69.194 68.868 -0.006 0.000 1.047 46 T HN 0.026 nan 8.240 nan 0.000 0.511 47 E N 0.330 120.505 120.200 -0.041 0.000 2.170 47 E HA 0.228 4.578 4.350 -0.000 0.000 0.191 47 E C 1.783 178.336 176.600 -0.079 0.000 0.981 47 E CA 0.386 56.742 56.400 -0.073 0.000 0.830 47 E CB 0.055 29.691 29.700 -0.108 0.000 0.775 47 E HN 0.440 nan 8.360 nan 0.000 0.470 48 L N 0.528 121.715 121.223 -0.059 0.000 2.416 48 L HA -0.001 4.338 4.340 -0.000 0.000 0.216 48 L C 2.381 179.210 176.870 -0.069 0.000 1.098 48 L CA 0.429 55.239 54.840 -0.050 0.000 0.840 48 L CB 0.060 42.113 42.059 -0.009 0.000 0.981 48 L HN 0.108 nan 8.230 nan 0.000 0.462 49 Q N -0.254 119.518 119.800 -0.046 0.000 2.050 49 Q HA -0.273 4.067 4.340 -0.000 0.000 0.202 49 Q C 1.942 177.953 176.000 0.018 0.000 0.980 49 Q CA 2.069 57.862 55.803 -0.017 0.000 0.840 49 Q CB -0.092 28.670 28.738 0.041 0.000 0.898 49 Q HN 0.631 nan 8.270 nan 0.000 0.424 50 Q N -0.158 119.647 119.800 0.007 0.000 2.061 50 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 50 Q C 2.030 178.029 176.000 -0.001 0.000 0.984 50 Q CA 1.485 57.294 55.803 0.009 0.000 0.846 50 Q CB -0.267 28.464 28.738 -0.011 0.000 0.902 50 Q HN 0.490 nan 8.270 nan 0.000 0.421 51 A N 0.023 122.828 122.820 -0.025 0.000 2.186 51 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 51 A C 0.813 178.397 177.584 0.000 0.000 1.159 51 A CA 0.712 52.737 52.037 -0.020 0.000 0.680 51 A CB -0.100 18.883 19.000 -0.028 0.000 0.787 51 A HN 0.118 nan 8.150 nan 0.000 0.467 52 L N -1.794 119.422 121.223 -0.011 0.000 2.376 52 L HA 0.664 5.003 4.340 -0.000 0.000 0.267 52 L C 0.376 177.364 176.870 0.197 0.000 1.035 52 L CA 0.029 54.874 54.840 0.009 0.000 0.800 52 L CB 1.709 43.548 42.059 -0.367 0.000 1.290 52 L HN 0.028 nan 8.230 nan 0.000 0.462 53 S N -0.515 115.400 115.700 0.359 0.000 2.546 53 S HA 0.408 4.878 4.470 -0.000 0.000 0.272 53 S C -0.055 174.707 174.600 0.268 0.000 1.140 53 S CA -0.624 57.719 58.200 0.238 0.000 0.920 53 S CB 0.812 64.022 63.200 0.017 0.000 1.083 53 S HN 0.756 nan 8.310 nan 0.000 0.476 54 N N 2.874 121.588 118.700 0.023 0.000 2.250 54 N HA 0.199 4.938 4.740 -0.000 0.000 0.190 54 N C 1.288 176.723 175.510 -0.125 0.000 1.116 54 N CA 0.389 53.358 53.050 -0.135 0.000 0.881 54 N CB 0.465 38.747 38.487 -0.341 0.000 1.006 54 N HN 1.082 nan 8.380 nan 0.000 0.491 55 G N 1.390 110.106 108.800 -0.140 0.000 2.234 55 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.260 55 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.260 55 G C 0.793 175.649 174.900 -0.074 0.000 0.987 55 G CA 0.958 45.964 45.100 -0.156 0.000 0.625 55 G HN 0.574 nan 8.290 nan 0.000 0.532 56 T N -3.387 111.164 114.554 -0.006 0.000 3.312 56 T HA 0.316 4.666 4.350 -0.000 0.000 0.251 56 T C 0.922 175.765 174.700 0.239 0.000 1.012 56 T CA 0.407 62.582 62.100 0.124 0.000 0.925 56 T CB -0.743 68.173 68.868 0.080 0.000 1.049 56 T HN 1.061 nan 8.240 nan 0.000 0.583 57 W N 1.616 122.918 121.300 0.002 0.000 5.950 57 W HA -0.249 4.411 4.660 -0.000 0.000 0.383 57 W C 0.296 176.820 176.519 0.008 0.000 1.418 57 W CA 0.898 58.249 57.345 0.009 0.000 0.994 57 W CB -2.663 26.802 29.460 0.008 0.000 2.552 57 W HN 0.647 nan 8.180 nan 0.000 1.551 58 T N -3.592 111.042 114.554 0.133 0.000 2.906 58 T HA 0.708 5.058 4.350 -0.000 0.000 0.295 58 T C -2.365 172.370 174.700 0.059 0.000 1.061 58 T CA -2.522 59.632 62.100 0.091 0.000 1.000 58 T CB 2.759 71.661 68.868 0.056 0.000 1.103 58 T HN -0.356 nan 8.240 nan 0.000 0.486 59 P HA 0.229 nan 4.420 nan 0.000 0.269 59 P C -0.467 176.893 177.300 0.100 0.000 1.209 59 P CA -0.525 62.629 63.100 0.090 0.000 0.776 59 P CB 0.135 31.884 31.700 0.081 0.000 0.876 60 F N 2.492 122.448 119.950 0.010 0.000 2.629 60 F HA -0.068 4.458 4.527 -0.000 0.000 0.377 60 F C 1.502 177.300 175.800 -0.003 0.000 1.101 60 F CA 0.160 58.163 58.000 0.005 0.000 1.301 60 F CB 0.110 39.115 39.000 0.009 0.000 1.062 60 F HN 0.320 nan 8.300 nan 0.000 0.583 61 N N 7.905 126.604 118.700 -0.002 0.000 2.160 61 N HA -0.118 4.622 4.740 -0.000 0.000 0.283 61 N C -1.650 173.955 175.510 0.158 0.000 1.363 61 N CA -0.537 52.542 53.050 0.048 0.000 0.848 61 N CB 0.798 39.258 38.487 -0.045 0.000 1.127 61 N HN 0.320 nan 8.380 nan 0.000 0.493 62 P HA -0.161 nan 4.420 nan 0.000 0.215 62 P C 1.550 178.891 177.300 0.069 0.000 1.157 62 P CA 0.957 64.109 63.100 0.086 0.000 0.868 62 P CB 0.151 31.884 31.700 0.055 0.000 0.788 63 V N 0.731 120.677 119.914 0.053 0.000 2.231 63 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 63 V C 2.604 178.719 176.094 0.036 0.000 1.054 63 V CA 3.053 65.374 62.300 0.035 0.000 1.015 63 V CB -2.351 29.490 31.823 0.030 0.000 0.638 63 V HN 0.162 nan 8.190 nan 0.000 0.444 64 T N 0.242 114.828 114.554 0.053 0.000 2.737 64 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 64 T C 1.878 176.617 174.700 0.066 0.000 1.040 64 T CA 1.727 63.861 62.100 0.057 0.000 1.142 64 T CB -0.392 68.539 68.868 0.105 0.000 0.861 64 T HN 0.312 nan 8.240 nan 0.000 0.456 65 V N 1.411 121.375 119.914 0.083 0.000 2.358 65 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 65 V C 2.585 178.683 176.094 0.006 0.000 1.047 65 V CA 1.521 63.823 62.300 0.003 0.000 1.035 65 V CB -0.565 31.261 31.823 0.006 0.000 0.658 65 V HN 0.408 nan 8.190 nan 0.000 0.452 66 R N 0.140 120.650 120.500 0.016 0.000 2.120 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 66 R C 2.497 178.792 176.300 -0.009 0.000 1.123 66 R CA 1.590 57.693 56.100 0.006 0.000 0.975 66 R CB -0.474 29.829 30.300 0.005 0.000 0.866 66 R HN 0.437 nan 8.270 nan 0.000 0.446 67 S N 0.602 116.292 115.700 -0.016 0.000 2.402 67 S HA -0.023 4.447 4.470 -0.000 0.000 0.229 67 S C 1.854 176.408 174.600 -0.076 0.000 1.021 67 S CA 0.748 58.920 58.200 -0.046 0.000 0.974 67 S CB 0.009 63.183 63.200 -0.042 0.000 0.800 67 S HN 0.172 nan 8.310 nan 0.000 0.484 68 I N 1.358 121.912 120.570 -0.028 0.000 2.333 68 I HA -0.021 4.149 4.170 -0.000 0.000 0.246 68 I C 2.028 178.183 176.117 0.064 0.000 1.106 68 I CA 0.642 61.941 61.300 -0.002 0.000 1.411 68 I CB -1.323 36.740 38.000 0.105 0.000 1.082 68 I HN 0.227 nan 8.210 nan 0.000 0.420 69 I N 0.726 121.331 120.570 0.058 0.000 2.163 69 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 69 I C 2.680 178.821 176.117 0.039 0.000 1.085 69 I CA 1.461 62.810 61.300 0.082 0.000 1.347 69 I CB -1.267 36.765 38.000 0.053 0.000 1.044 69 I HN 0.199 nan 8.210 nan 0.000 0.408 70 S N -0.238 115.446 115.700 -0.027 0.000 2.474 70 S HA -0.051 4.418 4.470 -0.000 0.000 0.235 70 S C 2.008 176.517 174.600 -0.150 0.000 0.997 70 S CA 0.720 58.881 58.200 -0.065 0.000 0.949 70 S CB -0.060 63.099 63.200 -0.067 0.000 0.766 70 S HN 0.292 nan 8.310 nan 0.000 0.517 71 M N -0.637 118.797 119.600 -0.277 0.000 2.193 71 M HA 0.079 4.558 4.480 -0.000 0.000 0.265 71 M C 0.740 176.640 176.300 -0.667 0.000 1.071 71 M CA 1.411 56.350 55.300 -0.601 0.000 1.140 71 M CB -0.138 31.829 32.600 -1.056 0.000 1.369 71 M HN 0.365 nan 8.290 nan 0.000 0.423 72 F N -1.221 118.683 119.950 -0.078 0.000 2.678 72 F HA 0.155 4.682 4.527 -0.000 0.000 0.305 72 F C 0.407 176.203 175.800 -0.006 0.000 1.090 72 F CA -0.775 57.200 58.000 -0.042 0.000 1.272 72 F CB 0.056 39.035 39.000 -0.035 0.000 1.060 72 F HN -0.046 nan 8.300 nan 0.000 0.576 73 D N 1.319 121.785 120.400 0.111 0.000 2.402 73 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 73 D C 1.162 177.490 176.300 0.045 0.000 1.226 73 D CA 0.121 54.173 54.000 0.087 0.000 0.918 73 D CB 0.485 41.325 40.800 0.065 0.000 1.043 73 D HN -0.060 nan 8.370 nan 0.000 0.506 74 R N 2.768 123.302 120.500 0.056 0.000 2.320 74 R HA 0.077 4.417 4.340 -0.000 0.000 0.211 74 R C 0.257 176.573 176.300 0.027 0.000 0.931 74 R CA 0.239 56.358 56.100 0.032 0.000 1.071 74 R CB 0.239 30.561 30.300 0.037 0.000 1.025 74 R HN 0.583 nan 8.270 nan 0.000 0.495 75 E N -0.008 120.212 120.200 0.034 0.000 2.583 75 E HA 0.025 4.375 4.350 -0.000 0.000 0.213 75 E C -0.370 176.244 176.600 0.023 0.000 0.989 75 E CA -0.324 56.094 56.400 0.030 0.000 0.991 75 E CB 0.143 29.867 29.700 0.039 0.000 1.040 75 E HN 0.038 nan 8.360 nan 0.000 0.481 76 N N 2.393 121.103 118.700 0.017 0.000 2.698 76 N HA -0.236 4.504 4.740 -0.000 0.000 0.258 76 N C 0.113 175.630 175.510 0.012 0.000 0.978 76 N CA 1.289 54.346 53.050 0.011 0.000 0.777 76 N CB -0.559 37.928 38.487 0.000 0.000 0.907 76 N HN 0.385 nan 8.380 nan 0.000 0.543 77 K N -0.671 119.742 120.400 0.021 0.000 2.533 77 K HA 0.514 4.834 4.320 -0.000 0.000 0.202 77 K C 0.451 177.067 176.600 0.026 0.000 1.096 77 K CA 0.176 56.478 56.287 0.025 0.000 1.056 77 K CB 0.167 32.688 32.500 0.035 0.000 0.890 77 K HN 0.465 nan 8.250 nan 0.000 0.552 78 A N 0.297 123.131 122.820 0.024 0.000 2.610 78 A HA -0.024 4.296 4.320 -0.000 0.000 0.299 78 A C 0.380 177.986 177.584 0.036 0.000 1.487 78 A CA 0.877 52.928 52.037 0.023 0.000 0.743 78 A CB -1.905 17.103 19.000 0.013 0.000 1.070 78 A HN 0.909 nan 8.150 nan 0.000 0.439 79 G N -2.231 106.603 108.800 0.057 0.000 2.547 79 G HA2 0.742 4.702 3.960 -0.000 0.000 0.291 79 G HA3 0.742 4.702 3.960 -0.000 0.000 0.291 79 G C -0.759 174.218 174.900 0.129 0.000 1.471 79 G CA 0.383 45.531 45.100 0.081 0.000 0.798 79 G HN 1.880 nan 8.290 nan 0.000 0.504 80 V N -0.835 119.188 119.914 0.182 0.000 2.540 80 V HA 0.767 4.887 4.120 -0.000 0.000 0.302 80 V C -0.160 176.164 176.094 0.383 0.000 1.035 80 V CA -1.288 61.173 62.300 0.269 0.000 0.873 80 V CB 1.081 33.106 31.823 0.337 0.000 0.992 80 V HN 1.041 nan 8.190 nan 0.000 0.428 81 N N 2.413 121.294 118.700 0.301 0.000 2.434 81 N HA 0.353 5.093 4.740 -0.000 0.000 0.266 81 N C 0.546 176.120 175.510 0.106 0.000 1.223 81 N CA -0.619 52.582 53.050 0.252 0.000 0.972 81 N CB 0.543 39.110 38.487 0.135 0.000 1.207 81 N HN 0.607 nan 8.380 nan 0.000 0.525 82 F N 0.743 120.335 119.950 -0.595 0.000 2.115 82 F HA -0.250 4.277 4.527 0.000 0.000 0.300 82 F C 2.028 177.785 175.800 -0.070 0.000 1.092 82 F CA 2.205 59.814 58.000 -0.653 0.000 1.245 82 F CB -0.789 37.819 39.000 -0.654 0.000 0.995 82 F HN 0.585 nan 8.300 nan 0.000 0.481 83 S N -0.555 114.972 115.700 -0.289 0.000 2.402 83 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 83 S C 1.793 176.301 174.600 -0.154 0.000 1.021 83 S CA 1.189 59.203 58.200 -0.309 0.000 0.974 83 S CB -0.687 62.434 63.200 -0.132 0.000 0.800 83 S HN 0.625 nan 8.310 nan 0.000 0.484 84 E N 0.412 120.604 120.200 -0.015 0.000 2.107 84 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 84 E C 1.649 178.273 176.600 0.040 0.000 0.982 84 E CA 0.819 57.255 56.400 0.059 0.000 0.809 84 E CB -0.250 29.541 29.700 0.151 0.000 0.756 84 E HN 0.589 nan 8.360 nan 0.000 0.459 85 F N 1.410 121.344 119.950 -0.027 0.000 2.216 85 F HA -0.183 4.344 4.527 0.000 0.000 0.300 85 F C 2.420 178.196 175.800 -0.040 0.000 1.085 85 F CA 1.432 59.468 58.000 0.059 0.000 1.326 85 F CB -0.348 38.855 39.000 0.337 0.000 1.027 85 F HN -0.122 nan 8.300 nan 0.000 0.497 86 T N -0.699 113.725 114.554 -0.217 0.000 2.996 86 T HA -0.059 4.291 4.350 -0.000 0.000 0.271 86 T C 1.878 176.415 174.700 -0.271 0.000 1.126 86 T CA 1.324 63.255 62.100 -0.282 0.000 1.103 86 T CB -0.777 67.912 68.868 -0.299 0.000 0.870 86 T HN 0.452 nan 8.240 nan 0.000 0.528 87 G N -0.111 108.436 108.800 -0.422 0.000 2.556 87 G HA2 0.023 3.983 3.960 -0.000 0.000 0.209 87 G HA3 0.023 3.983 3.960 -0.000 0.000 0.209 87 G C 1.580 175.958 174.900 -0.869 0.000 1.159 87 G CA 0.530 45.228 45.100 -0.670 0.000 0.828 87 G HN 0.421 nan 8.290 nan 0.000 0.553 88 V N 0.301 119.677 119.914 -0.896 0.000 2.231 88 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 88 V C 2.272 178.240 176.094 -0.210 0.000 1.058 88 V CA 2.377 64.412 62.300 -0.442 0.000 1.022 88 V CB -0.729 30.982 31.823 -0.186 0.000 0.640 88 V HN 0.587 nan 8.190 nan 0.000 0.445 89 W N 1.092 122.042 121.300 -0.584 0.000 2.289 89 W HA -0.335 4.325 4.660 -0.000 0.000 0.331 89 W C 2.771 179.210 176.519 -0.134 0.000 1.283 89 W CA 2.935 60.056 57.345 -0.372 0.000 1.252 89 W CB -0.393 28.787 29.460 -0.467 0.000 1.153 89 W HN 0.120 nan 8.180 nan 0.000 0.467 90 K N -0.922 119.604 120.400 0.211 0.000 2.044 90 K HA -0.337 3.983 4.320 -0.000 0.000 0.210 90 K C 2.202 178.792 176.600 -0.017 0.000 1.049 90 K CA 2.037 58.391 56.287 0.111 0.000 0.927 90 K CB -1.216 31.393 32.500 0.182 0.000 0.713 90 K HN 0.396 nan 8.250 nan 0.000 0.443 91 Y N 1.231 121.489 120.300 -0.070 0.000 2.207 91 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 91 Y C 1.905 177.900 175.900 0.158 0.000 1.156 91 Y CA 1.440 59.583 58.100 0.071 0.000 1.182 91 Y CB 0.050 38.664 38.460 0.256 0.000 0.979 91 Y HN 0.061 nan 8.280 nan 0.000 0.521 92 I N -0.548 120.098 120.570 0.128 0.000 2.277 92 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 92 I C 2.228 178.355 176.117 0.017 0.000 1.094 92 I CA 1.649 63.027 61.300 0.129 0.000 1.393 92 I CB -1.720 36.320 38.000 0.068 0.000 1.078 92 I HN 0.188 nan 8.210 nan 0.000 0.417 93 T N 1.095 115.468 114.554 -0.303 0.000 2.699 93 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 93 T C 1.505 176.100 174.700 -0.175 0.000 1.036 93 T CA 1.758 63.605 62.100 -0.421 0.000 1.147 93 T CB -0.288 68.014 68.868 -0.944 0.000 0.862 93 T HN 0.271 nan 8.240 nan 0.000 0.446 94 D N -0.206 120.103 120.400 -0.153 0.000 2.117 94 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 94 D C 1.782 178.053 176.300 -0.047 0.000 0.982 94 D CA 0.744 54.662 54.000 -0.137 0.000 0.828 94 D CB -0.346 40.313 40.800 -0.235 0.000 0.967 94 D HN 0.565 nan 8.370 nan 0.000 0.464 95 W N 1.570 122.874 121.300 0.008 0.000 2.358 95 W HA -0.142 4.517 4.660 -0.000 0.000 0.303 95 W C 2.671 179.490 176.519 0.500 0.000 1.208 95 W CA 0.586 58.060 57.345 0.215 0.000 1.274 95 W CB -0.161 29.357 29.460 0.096 0.000 1.138 95 W HN 0.042 nan 8.180 nan 0.000 0.515 96 Q N -0.048 120.078 119.800 0.544 0.000 2.077 96 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 96 Q C 1.923 178.031 176.000 0.180 0.000 0.989 96 Q CA 1.689 57.552 55.803 0.100 0.000 0.853 96 Q CB -0.505 28.146 28.738 -0.144 0.000 0.907 96 Q HN 0.286 nan 8.270 nan 0.000 0.418 97 N N -0.272 118.511 118.700 0.139 0.000 2.142 97 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 97 N C 1.818 177.433 175.510 0.176 0.000 1.023 97 N CA 1.050 54.161 53.050 0.102 0.000 0.852 97 N CB -0.237 38.268 38.487 0.029 0.000 0.998 97 N HN 0.063 nan 8.380 nan 0.000 0.424 98 V N 0.909 121.000 119.914 0.295 0.000 2.358 98 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 98 V C 1.980 178.409 176.094 0.557 0.000 1.047 98 V CA 1.048 63.606 62.300 0.430 0.000 1.035 98 V CB -0.681 31.449 31.823 0.511 0.000 0.658 98 V HN 0.140 nan 8.190 nan 0.000 0.452 99 F N 1.151 121.384 119.950 0.472 0.000 2.161 99 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 99 F C 2.560 178.417 175.800 0.094 0.000 1.089 99 F CA 1.782 59.937 58.000 0.259 0.000 1.282 99 F CB -0.118 39.097 39.000 0.358 0.000 1.010 99 F HN -0.011 nan 8.300 nan 0.000 0.485 100 R N -0.722 119.911 120.500 0.221 0.000 2.075 100 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 100 R C 2.152 178.410 176.300 -0.071 0.000 1.114 100 R CA 1.705 57.843 56.100 0.063 0.000 0.972 100 R CB -0.987 29.355 30.300 0.070 0.000 0.869 100 R HN 0.390 nan 8.270 nan 0.000 0.437 101 T N -2.261 112.222 114.554 -0.117 0.000 3.098 101 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 101 T C 1.055 175.423 174.700 -0.553 0.000 1.145 101 T CA 0.971 62.874 62.100 -0.328 0.000 1.092 101 T CB -0.141 68.479 68.868 -0.414 0.000 0.908 101 T HN 0.327 nan 8.240 nan 0.000 0.526 102 Y N -0.309 119.917 120.300 -0.124 0.000 2.527 102 Y HA 0.365 4.915 4.550 -0.000 0.000 0.247 102 Y C 0.864 176.594 175.900 -0.284 0.000 1.138 102 Y CA -0.939 57.049 58.100 -0.187 0.000 1.228 102 Y CB 0.707 39.056 38.460 -0.186 0.000 1.252 102 Y HN 0.172 nan 8.280 nan 0.000 0.531 103 D N 0.394 120.673 120.400 -0.202 0.000 3.179 103 D HA 0.131 4.771 4.640 -0.000 0.000 0.267 103 D C 1.317 177.549 176.300 -0.113 0.000 1.348 103 D CA 0.022 53.885 54.000 -0.228 0.000 0.897 103 D CB 0.155 40.779 40.800 -0.292 0.000 1.062 103 D HN -0.001 nan 8.370 nan 0.000 0.494 104 R N -0.059 120.389 120.500 -0.086 0.000 2.127 104 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 104 R C 1.451 177.724 176.300 -0.045 0.000 1.134 104 R CA 1.303 57.367 56.100 -0.061 0.000 0.975 104 R CB -0.134 30.137 30.300 -0.048 0.000 0.865 104 R HN 0.277 nan 8.270 nan 0.000 0.447 105 D N -0.524 119.848 120.400 -0.045 0.000 2.219 105 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 105 D C -0.320 175.968 176.300 -0.020 0.000 0.970 105 D CA 0.985 54.967 54.000 -0.030 0.000 0.851 105 D CB 0.057 40.839 40.800 -0.030 0.000 0.943 105 D HN 0.309 nan 8.370 nan 0.000 0.488 106 N N -1.679 117.007 118.700 -0.024 0.000 2.776 106 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 106 N C 0.404 175.924 175.510 0.017 0.000 1.111 106 N CA 0.571 53.619 53.050 -0.003 0.000 0.711 106 N CB -1.495 36.992 38.487 -0.001 0.000 1.065 106 N HN 0.235 nan 8.380 nan 0.000 0.556 107 S N -1.375 114.334 115.700 0.016 0.000 2.527 107 S HA 0.287 4.757 4.470 -0.000 0.000 0.222 107 S C 1.825 176.471 174.600 0.077 0.000 0.985 107 S CA 0.586 58.808 58.200 0.037 0.000 0.921 107 S CB 0.483 63.697 63.200 0.024 0.000 0.772 107 S HN 1.025 nan 8.310 nan 0.000 0.529 108 G N 1.160 110.027 108.800 0.112 0.000 2.168 108 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 108 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 108 G C -0.025 175.078 174.900 0.339 0.000 0.977 108 G CA 0.768 45.999 45.100 0.217 0.000 0.659 108 G HN 0.488 nan 8.290 nan 0.000 0.533 109 M N -0.289 119.436 119.600 0.208 0.000 2.484 109 M HA 0.527 5.007 4.480 -0.000 0.000 0.289 109 M C -0.272 176.010 176.300 -0.030 0.000 1.206 109 M CA -0.924 54.490 55.300 0.190 0.000 0.892 109 M CB 2.059 34.728 32.600 0.115 0.000 1.712 109 M HN -0.003 nan 8.290 nan 0.000 0.462 110 I N 2.018 122.538 120.570 -0.084 0.000 2.315 110 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 110 I C -0.283 175.794 176.117 -0.066 0.000 1.006 110 I CA -0.344 60.830 61.300 -0.211 0.000 1.265 110 I CB 1.233 38.995 38.000 -0.397 0.000 1.387 110 I HN 0.594 nan 8.210 nan 0.000 0.475 111 D N 4.163 124.523 120.400 -0.067 0.000 2.423 111 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 111 D C 1.115 177.403 176.300 -0.018 0.000 1.174 111 D CA -0.487 53.495 54.000 -0.029 0.000 1.008 111 D CB 0.816 41.596 40.800 -0.033 0.000 1.101 111 D HN 0.453 nan 8.370 nan 0.000 0.516 112 K N 0.482 120.875 120.400 -0.011 0.000 2.020 112 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 112 K C 1.463 178.024 176.600 -0.064 0.000 1.050 112 K CA 1.866 58.145 56.287 -0.014 0.000 0.929 112 K CB -0.407 32.083 32.500 -0.017 0.000 0.714 112 K HN 0.329 nan 8.250 nan 0.000 0.443 113 N N 0.573 119.233 118.700 -0.067 0.000 2.364 113 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 113 N C 1.391 176.854 175.510 -0.079 0.000 1.022 113 N CA 1.310 54.310 53.050 -0.083 0.000 0.883 113 N CB 0.138 38.591 38.487 -0.057 0.000 0.965 113 N HN 0.492 nan 8.380 nan 0.000 0.438 114 E N -0.687 119.473 120.200 -0.066 0.000 2.166 114 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 114 E C 1.645 178.193 176.600 -0.086 0.000 0.967 114 E CA 0.153 56.514 56.400 -0.064 0.000 0.840 114 E CB -0.023 29.626 29.700 -0.085 0.000 0.795 114 E HN 0.223 nan 8.360 nan 0.000 0.470 115 L N 2.184 123.380 121.223 -0.044 0.000 2.042 115 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 115 L C 2.177 179.082 176.870 0.058 0.000 1.076 115 L CA 1.830 56.697 54.840 0.044 0.000 0.749 115 L CB -0.246 41.904 42.059 0.152 0.000 0.893 115 L HN -0.057 nan 8.230 nan 0.000 0.432 116 K N -1.309 119.071 120.400 -0.033 0.000 2.044 116 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 116 K C 2.123 178.673 176.600 -0.082 0.000 1.049 116 K CA 1.707 57.905 56.287 -0.148 0.000 0.927 116 K CB -0.089 32.166 32.500 -0.407 0.000 0.713 116 K HN 0.385 nan 8.250 nan 0.000 0.443 117 Q N -0.565 119.163 119.800 -0.119 0.000 2.230 117 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 117 Q C 1.835 177.577 176.000 -0.431 0.000 0.963 117 Q CA 1.177 56.910 55.803 -0.116 0.000 0.866 117 Q CB 0.163 28.920 28.738 0.032 0.000 0.931 117 Q HN 0.390 nan 8.270 nan 0.000 0.452 118 A N 0.344 122.741 122.820 -0.705 0.000 1.855 118 A HA -0.044 4.275 4.320 -0.000 0.000 0.213 118 A C 2.147 179.095 177.584 -1.060 0.000 1.195 118 A CA 0.666 51.870 52.037 -1.388 0.000 0.610 118 A CB -0.579 17.961 19.000 -0.765 0.000 0.837 118 A HN 0.298 nan 8.150 nan 0.000 0.444 119 L N -0.561 120.419 121.223 -0.404 0.000 2.141 119 L HA -0.101 4.238 4.340 -0.000 0.000 0.209 119 L C 2.780 179.659 176.870 0.017 0.000 1.094 119 L CA 1.346 56.132 54.840 -0.091 0.000 0.763 119 L CB -0.388 41.697 42.059 0.042 0.000 0.908 119 L HN 0.461 nan 8.230 nan 0.000 0.437 120 S N 0.147 115.816 115.700 -0.052 0.000 2.423 120 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 120 S C 2.016 176.576 174.600 -0.067 0.000 1.014 120 S CA 1.112 59.314 58.200 0.003 0.000 0.965 120 S CB -0.320 62.885 63.200 0.007 0.000 0.785 120 S HN 0.524 nan 8.310 nan 0.000 0.495 121 G N 0.587 109.232 108.800 -0.258 0.000 2.446 121 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 121 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 121 G C 0.980 175.826 174.900 -0.090 0.000 1.168 121 G CA 0.724 45.690 45.100 -0.224 0.000 0.771 121 G HN 0.653 nan 8.290 nan 0.000 0.551 122 F N 0.993 121.004 119.950 0.103 0.000 2.816 122 F HA 0.303 4.829 4.527 -0.000 0.000 0.302 122 F C 2.062 177.783 175.800 -0.132 0.000 1.178 122 F CA 0.138 58.164 58.000 0.042 0.000 1.421 122 F CB 0.261 39.362 39.000 0.170 0.000 1.114 122 F HN 0.319 nan 8.300 nan 0.000 0.573 123 G N -0.664 108.162 108.800 0.044 0.000 2.175 123 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 123 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 123 G C -0.009 174.839 174.900 -0.087 0.000 0.982 123 G CA -0.581 44.489 45.100 -0.050 0.000 0.641 123 G HN 0.352 nan 8.290 nan 0.000 0.527 124 Y N 1.350 121.686 120.300 0.059 0.000 2.397 124 Y HA 0.534 5.083 4.550 -0.000 0.000 0.335 124 Y C 1.365 177.264 175.900 -0.001 0.000 1.213 124 Y CA -0.016 58.095 58.100 0.019 0.000 1.391 124 Y CB 0.630 39.106 38.460 0.027 0.000 1.293 124 Y HN 0.280 nan 8.280 nan 0.000 0.557 125 R N 3.445 124.021 120.500 0.127 0.000 2.467 125 R HA 0.562 4.902 4.340 -0.000 0.000 0.299 125 R C -2.126 174.173 176.300 -0.002 0.000 1.120 125 R CA -0.521 55.615 56.100 0.060 0.000 0.940 125 R CB 0.006 30.322 30.300 0.027 0.000 1.161 125 R HN 0.705 nan 8.270 nan 0.000 0.506 126 L N 0.608 121.842 121.223 0.018 0.000 2.341 126 L HA 0.503 4.842 4.340 -0.000 0.000 0.267 126 L C 0.640 177.543 176.870 0.055 0.000 1.009 126 L CA -1.214 53.583 54.840 -0.071 0.000 0.819 126 L CB 1.813 43.771 42.059 -0.169 0.000 1.323 126 L HN 0.560 nan 8.230 nan 0.000 0.425 127 S N 0.196 115.901 115.700 0.008 0.000 2.558 127 S HA -0.110 4.359 4.470 -0.000 0.000 0.291 127 S C 1.102 175.844 174.600 0.236 0.000 1.306 127 S CA -0.007 58.249 58.200 0.093 0.000 1.056 127 S CB 0.321 63.556 63.200 0.059 0.000 0.836 127 S HN 0.905 nan 8.310 nan 0.000 0.504 128 D N 2.113 122.620 120.400 0.178 0.000 2.190 128 D HA -0.169 4.470 4.640 -0.000 0.000 0.200 128 D C 1.495 177.921 176.300 0.211 0.000 0.992 128 D CA 1.454 55.552 54.000 0.163 0.000 0.854 128 D CB 0.071 40.904 40.800 0.055 0.000 0.936 128 D HN 0.843 nan 8.370 nan 0.000 0.462 129 Q N -0.766 119.143 119.800 0.181 0.000 2.360 129 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 129 Q C 1.766 177.863 176.000 0.162 0.000 0.915 129 Q CA -0.027 55.860 55.803 0.140 0.000 0.943 129 Q CB -0.766 28.024 28.738 0.086 0.000 1.064 129 Q HN 0.312 nan 8.270 nan 0.000 0.511 130 F N 2.225 122.211 119.950 0.059 0.000 2.456 130 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 130 F C 1.971 177.728 175.800 -0.071 0.000 1.104 130 F CA 0.896 58.871 58.000 -0.043 0.000 1.435 130 F CB 0.093 39.019 39.000 -0.124 0.000 1.078 130 F HN 0.132 nan 8.300 nan 0.000 0.546 131 H N -0.504 118.578 119.070 0.021 0.000 2.456 131 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 131 H C 1.316 176.582 175.328 -0.103 0.000 1.079 131 H CA 1.450 57.477 56.048 -0.035 0.000 1.322 131 H CB -0.164 29.605 29.762 0.012 0.000 1.388 131 H HN 0.367 nan 8.280 nan 0.000 0.538 132 D N 0.800 121.208 120.400 0.013 0.000 2.183 132 D HA -0.063 4.576 4.640 -0.000 0.000 0.203 132 D C 2.202 178.413 176.300 -0.149 0.000 0.969 132 D CA 0.522 54.494 54.000 -0.046 0.000 0.842 132 D CB 0.060 40.847 40.800 -0.022 0.000 0.957 132 D HN 0.431 nan 8.370 nan 0.000 0.484 133 I N 0.527 120.922 120.570 -0.291 0.000 2.439 133 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 133 I C 2.353 178.195 176.117 -0.459 0.000 1.139 133 I CA 0.533 61.584 61.300 -0.415 0.000 1.438 133 I CB -0.106 37.530 38.000 -0.606 0.000 1.085 133 I HN -0.083 nan 8.210 nan 0.000 0.427 134 L N 0.361 121.290 121.223 -0.490 0.000 2.023 134 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 134 L C 2.552 179.383 176.870 -0.064 0.000 1.073 134 L CA 1.305 56.006 54.840 -0.231 0.000 0.745 134 L CB -0.381 41.594 42.059 -0.141 0.000 0.900 134 L HN 0.138 nan 8.230 nan 0.000 0.435 135 I N -0.282 120.263 120.570 -0.043 0.000 2.248 135 I HA -0.362 3.808 4.170 -0.000 0.000 0.248 135 I C 2.888 178.992 176.117 -0.021 0.000 1.107 135 I CA 1.380 62.691 61.300 0.019 0.000 1.373 135 I CB -0.042 37.974 38.000 0.026 0.000 1.055 135 I HN 0.223 nan 8.210 nan 0.000 0.418 136 R N 0.426 120.874 120.500 -0.087 0.000 2.090 136 R HA -0.218 4.122 4.340 -0.000 0.000 0.228 136 R C 2.280 178.486 176.300 -0.157 0.000 1.110 136 R CA 1.424 57.463 56.100 -0.102 0.000 0.973 136 R CB -0.055 30.179 30.300 -0.111 0.000 0.869 136 R HN 0.119 nan 8.270 nan 0.000 0.440 137 K N 0.416 120.653 120.400 -0.271 0.000 1.965 137 K HA -0.115 4.205 4.320 -0.000 0.000 0.214 137 K C 0.189 176.495 176.600 -0.491 0.000 1.046 137 K CA 1.529 57.521 56.287 -0.490 0.000 0.944 137 K CB -0.291 31.701 32.500 -0.847 0.000 0.726 137 K HN 0.071 nan 8.250 nan 0.000 0.441 138 F N 1.181 121.092 119.950 -0.064 0.000 2.626 138 F HA 0.219 4.745 4.527 -0.000 0.000 0.353 138 F C -0.351 175.429 175.800 -0.032 0.000 1.230 138 F CA -0.511 57.457 58.000 -0.053 0.000 1.298 138 F CB 0.136 39.097 39.000 -0.064 0.000 1.670 138 F HN 0.015 nan 8.300 nan 0.000 0.633 139 D N 1.088 121.524 120.400 0.060 0.000 2.586 139 D HA 0.183 4.823 4.640 -0.000 0.000 0.254 139 D C 1.192 177.502 176.300 0.017 0.000 1.248 139 D CA -0.274 53.754 54.000 0.047 0.000 0.843 139 D CB 0.380 41.199 40.800 0.031 0.000 1.332 139 D HN 0.233 nan 8.370 nan 0.000 0.523 140 R N 0.414 120.925 120.500 0.019 0.000 2.119 140 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 140 R C 1.658 177.962 176.300 0.007 0.000 1.146 140 R CA 1.515 57.619 56.100 0.006 0.000 0.962 140 R CB 0.055 30.355 30.300 0.000 0.000 0.863 140 R HN 0.462 nan 8.270 nan 0.000 0.442 141 Q N -0.847 118.962 119.800 0.014 0.000 1.990 141 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 141 Q C 1.566 177.573 176.000 0.012 0.000 0.980 141 Q CA 1.486 57.300 55.803 0.019 0.000 0.832 141 Q CB -0.307 28.449 28.738 0.031 0.000 0.897 141 Q HN 0.604 nan 8.270 nan 0.000 0.427 142 G N 1.224 110.031 108.800 0.012 0.000 2.182 142 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 142 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 142 G C 0.641 175.543 174.900 0.003 0.000 1.042 142 G CA 0.686 45.787 45.100 0.001 0.000 0.775 142 G HN 0.327 nan 8.290 nan 0.000 0.501 143 R N -0.377 120.130 120.500 0.013 0.000 2.300 143 R HA 0.415 4.754 4.340 -0.000 0.000 0.199 143 R C 2.096 178.402 176.300 0.010 0.000 0.920 143 R CA 1.426 57.533 56.100 0.011 0.000 1.046 143 R CB -0.040 30.271 30.300 0.018 0.000 0.984 143 R HN 1.173 nan 8.270 nan 0.000 0.493 144 G N -0.748 108.060 108.800 0.013 0.000 2.901 144 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.194 144 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.194 144 G C -0.336 174.576 174.900 0.019 0.000 1.020 144 G CA -0.588 44.518 45.100 0.010 0.000 0.787 144 G HN 0.324 nan 8.290 nan 0.000 0.477 145 Q N 0.055 119.874 119.800 0.031 0.000 2.387 145 Q HA 0.733 5.072 4.340 -0.000 0.000 0.273 145 Q C -0.763 175.279 176.000 0.070 0.000 1.089 145 Q CA -0.975 54.853 55.803 0.042 0.000 0.824 145 Q CB 2.377 31.137 28.738 0.037 0.000 1.367 145 Q HN 0.327 nan 8.270 nan 0.000 0.443 146 I N 1.177 121.805 120.570 0.096 0.000 2.428 146 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 146 I C 0.139 176.380 176.117 0.206 0.000 1.019 146 I CA -0.278 61.111 61.300 0.150 0.000 1.351 146 I CB 1.141 39.269 38.000 0.214 0.000 1.412 146 I HN 0.605 nan 8.210 nan 0.000 0.513 147 A N 4.531 127.452 122.820 0.168 0.000 2.257 147 A HA 0.405 4.724 4.320 -0.000 0.000 0.289 147 A C 0.740 178.411 177.584 0.145 0.000 1.095 147 A CA -0.305 51.824 52.037 0.154 0.000 0.836 147 A CB 0.076 19.093 19.000 0.029 0.000 1.111 147 A HN 0.735 nan 8.150 nan 0.000 0.497 148 F N 1.226 120.997 119.950 -0.298 0.000 2.046 148 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 148 F C 2.338 177.948 175.800 -0.317 0.000 1.123 148 F CA 2.909 60.587 58.000 -0.537 0.000 1.199 148 F CB -0.299 38.209 39.000 -0.820 0.000 0.972 148 F HN 0.764 nan 8.300 nan 0.000 0.474 149 D N -0.052 119.926 120.400 -0.703 0.000 2.126 149 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 149 D C 1.607 177.611 176.300 -0.494 0.000 1.001 149 D CA 2.106 55.476 54.000 -1.050 0.000 0.841 149 D CB -1.319 38.674 40.800 -1.344 0.000 0.949 149 D HN 0.364 nan 8.370 nan 0.000 0.446 150 D N -0.033 120.203 120.400 -0.274 0.000 2.117 150 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 150 D C 1.981 178.188 176.300 -0.154 0.000 0.982 150 D CA 0.506 54.429 54.000 -0.127 0.000 0.828 150 D CB -0.894 39.916 40.800 0.016 0.000 0.967 150 D HN 0.273 nan 8.370 nan 0.000 0.464 151 F N 2.036 121.852 119.950 -0.223 0.000 2.154 151 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 151 F C 1.973 177.482 175.800 -0.485 0.000 1.087 151 F CA 1.034 58.921 58.000 -0.189 0.000 1.274 151 F CB -0.053 39.015 39.000 0.113 0.000 1.009 151 F HN -0.168 nan 8.300 nan 0.000 0.485 152 I N 0.092 120.179 120.570 -0.805 0.000 2.202 152 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 152 I C 2.377 178.006 176.117 -0.814 0.000 1.091 152 I CA 1.273 61.845 61.300 -1.213 0.000 1.368 152 I CB -1.792 35.602 38.000 -1.010 0.000 1.058 152 I HN 0.224 nan 8.210 nan 0.000 0.410 153 Q N 1.450 120.928 119.800 -0.537 0.000 2.050 153 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 153 Q C 2.286 177.882 176.000 -0.673 0.000 0.980 153 Q CA 2.229 57.773 55.803 -0.432 0.000 0.840 153 Q CB -0.913 27.673 28.738 -0.254 0.000 0.898 153 Q HN 0.489 nan 8.270 nan 0.000 0.424 154 G N -0.694 107.615 108.800 -0.817 0.000 2.469 154 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 154 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 154 G C 1.515 175.938 174.900 -0.795 0.000 1.150 154 G CA 1.196 45.602 45.100 -1.157 0.000 0.763 154 G HN 0.514 nan 8.290 nan 0.000 0.561 155 C N 0.272 119.179 119.300 -0.655 0.000 2.475 155 C HA 0.219 4.678 4.460 -0.000 0.000 0.279 155 C C 2.710 177.546 174.990 -0.256 0.000 1.322 155 C CA -0.320 58.445 59.018 -0.422 0.000 1.734 155 C CB -0.740 26.742 27.740 -0.430 0.000 2.005 155 C HN 0.347 nan 8.230 nan 0.000 0.495 156 I N 1.366 121.761 120.570 -0.292 0.000 2.099 156 I HA -0.159 4.011 4.170 -0.000 0.000 0.239 156 I C 2.580 178.621 176.117 -0.127 0.000 1.066 156 I CA 1.671 62.888 61.300 -0.138 0.000 1.324 156 I CB -1.469 36.453 38.000 -0.130 0.000 1.037 156 I HN 0.137 nan 8.210 nan 0.000 0.401 157 V N 0.897 120.680 119.914 -0.219 0.000 2.282 157 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 157 V C 2.584 178.632 176.094 -0.077 0.000 1.057 157 V CA 1.702 63.916 62.300 -0.143 0.000 1.032 157 V CB -0.584 31.117 31.823 -0.203 0.000 0.645 157 V HN 0.363 nan 8.190 nan 0.000 0.447 158 L N -0.228 120.906 121.223 -0.149 0.000 1.961 158 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 158 L C 2.822 179.735 176.870 0.072 0.000 1.072 158 L CA 2.260 57.056 54.840 -0.074 0.000 0.749 158 L CB -0.616 41.294 42.059 -0.249 0.000 0.889 158 L HN 0.412 nan 8.230 nan 0.000 0.432 159 Q N 0.318 120.201 119.800 0.139 0.000 2.112 159 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 159 Q C 2.198 178.269 176.000 0.117 0.000 0.987 159 Q CA 2.153 58.086 55.803 0.217 0.000 0.858 159 Q CB -0.199 28.634 28.738 0.158 0.000 0.905 159 Q HN 0.350 nan 8.270 nan 0.000 0.420 160 R N -0.033 120.507 120.500 0.066 0.000 2.062 160 R HA 0.003 4.343 4.340 -0.000 0.000 0.231 160 R C 2.567 178.912 176.300 0.075 0.000 1.136 160 R CA 1.451 57.582 56.100 0.052 0.000 0.948 160 R CB -0.472 29.843 30.300 0.025 0.000 0.845 160 R HN 0.349 nan 8.270 nan 0.000 0.430 161 L N -0.618 120.653 121.223 0.080 0.000 2.201 161 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 161 L C 1.892 178.847 176.870 0.142 0.000 1.105 161 L CA 1.294 56.195 54.840 0.101 0.000 0.775 161 L CB -0.244 41.870 42.059 0.091 0.000 0.913 161 L HN 0.267 nan 8.230 nan 0.000 0.440 162 T N -1.441 113.199 114.554 0.143 0.000 3.014 162 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 162 T C 1.309 176.117 174.700 0.179 0.000 1.078 162 T CA 0.724 62.921 62.100 0.162 0.000 1.135 162 T CB -0.055 68.944 68.868 0.218 0.000 0.895 162 T HN 0.259 nan 8.240 nan 0.000 0.480 163 D N 1.604 122.086 120.400 0.137 0.000 2.117 163 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 163 D C 1.911 178.286 176.300 0.125 0.000 0.982 163 D CA 0.850 54.913 54.000 0.105 0.000 0.828 163 D CB -0.224 40.613 40.800 0.062 0.000 0.967 163 D HN 0.458 nan 8.370 nan 0.000 0.464 164 I N -0.506 120.156 120.570 0.154 0.000 2.761 164 I HA -0.087 4.083 4.170 -0.000 0.000 0.261 164 I C 2.090 178.377 176.117 0.284 0.000 1.198 164 I CA 0.297 61.708 61.300 0.185 0.000 1.482 164 I CB -0.283 37.834 38.000 0.196 0.000 1.100 164 I HN -0.166 nan 8.210 nan 0.000 0.445 165 F N 2.419 122.448 119.950 0.133 0.000 2.128 165 F HA -0.076 4.451 4.527 -0.000 0.000 0.295 165 F C 2.631 178.500 175.800 0.115 0.000 1.100 165 F CA 1.463 59.542 58.000 0.132 0.000 1.260 165 F CB -0.172 38.870 39.000 0.071 0.000 1.009 165 F HN -0.210 nan 8.300 nan 0.000 0.476 166 R N -0.189 120.509 120.500 0.331 0.000 2.152 166 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 166 R C 2.444 178.762 176.300 0.031 0.000 1.117 166 R CA 0.945 57.161 56.100 0.192 0.000 0.981 166 R CB -0.345 30.047 30.300 0.154 0.000 0.870 166 R HN 0.211 nan 8.270 nan 0.000 0.451 167 R N 0.115 120.602 120.500 -0.022 0.000 2.062 167 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 167 R C 1.468 177.617 176.300 -0.252 0.000 1.128 167 R CA 1.564 57.565 56.100 -0.166 0.000 0.960 167 R CB -0.222 29.919 30.300 -0.264 0.000 0.855 167 R HN 0.288 nan 8.270 nan 0.000 0.432 168 Y N 0.484 120.714 120.300 -0.118 0.000 2.561 168 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 168 Y C 0.553 176.326 175.900 -0.212 0.000 1.141 168 Y CA 0.185 58.191 58.100 -0.156 0.000 1.303 168 Y CB 0.061 38.417 38.460 -0.172 0.000 1.015 168 Y HN -0.022 nan 8.280 nan 0.000 0.547 169 D N 0.098 120.408 120.400 -0.151 0.000 2.416 169 D HA 0.023 4.662 4.640 -0.000 0.000 0.240 169 D C 0.755 177.035 176.300 -0.033 0.000 1.250 169 D CA 0.361 54.283 54.000 -0.130 0.000 0.967 169 D CB 0.802 41.537 40.800 -0.108 0.000 1.059 169 D HN 0.180 nan 8.370 nan 0.000 0.512 170 T N 1.932 116.476 114.554 -0.015 0.000 2.735 170 T HA -0.149 4.201 4.350 -0.000 0.000 0.256 170 T C 1.380 176.086 174.700 0.010 0.000 1.042 170 T CA 1.240 63.336 62.100 -0.006 0.000 1.147 170 T CB -0.097 68.770 68.868 -0.001 0.000 0.865 170 T HN 0.513 nan 8.240 nan 0.000 0.421 171 D N 1.389 121.803 120.400 0.024 0.000 2.123 171 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 171 D C 1.104 177.430 176.300 0.043 0.000 0.992 171 D CA 0.930 54.949 54.000 0.033 0.000 0.833 171 D CB -0.561 40.258 40.800 0.032 0.000 0.954 171 D HN 0.213 nan 8.370 nan 0.000 0.455 172 Q N -0.392 119.444 119.800 0.059 0.000 2.332 172 Q HA -0.217 4.123 4.340 -0.000 0.000 0.222 172 Q C 0.374 176.432 176.000 0.097 0.000 0.758 172 Q CA 1.518 57.370 55.803 0.082 0.000 1.355 172 Q CB -1.606 27.168 28.738 0.060 0.000 1.705 172 Q HN 0.609 nan 8.270 nan 0.000 0.638 173 D N -0.383 120.077 120.400 0.101 0.000 2.113 173 D HA 0.004 4.643 4.640 -0.000 0.000 0.206 173 D C 1.258 177.672 176.300 0.189 0.000 0.979 173 D CA 1.325 55.397 54.000 0.120 0.000 0.862 173 D CB -0.235 40.619 40.800 0.091 0.000 1.013 173 D HN 0.328 nan 8.370 nan 0.000 0.455 174 G N -0.182 108.730 108.800 0.187 0.000 2.712 174 G HA2 0.121 4.081 3.960 -0.000 0.000 0.258 174 G HA3 0.121 4.081 3.960 -0.000 0.000 0.258 174 G C -0.347 174.812 174.900 0.432 0.000 1.241 174 G CA -0.398 44.870 45.100 0.280 0.000 0.923 174 G HN 0.064 nan 8.290 nan 0.000 0.548 175 W N -1.395 119.953 121.300 0.081 0.000 2.119 175 W HA 0.632 5.292 4.660 -0.000 0.000 0.530 175 W C 0.004 176.532 176.519 0.014 0.000 1.988 175 W CA -0.639 56.787 57.345 0.134 0.000 2.234 175 W CB 0.101 29.622 29.460 0.101 0.000 2.045 175 W HN 0.224 nan 8.180 nan 0.000 0.754 176 I N 0.751 121.489 120.570 0.279 0.000 2.465 176 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 176 I C -0.880 175.278 176.117 0.068 0.000 1.014 176 I CA -1.625 59.673 61.300 -0.003 0.000 1.093 176 I CB 1.484 39.241 38.000 -0.405 0.000 1.267 176 I HN 0.369 nan 8.210 nan 0.000 0.431 177 Q N 6.876 126.691 119.800 0.025 0.000 2.333 177 Q HA 0.754 5.093 4.340 -0.000 0.000 0.265 177 Q C -1.589 174.394 176.000 -0.028 0.000 0.989 177 Q CA -0.637 55.176 55.803 0.016 0.000 0.842 177 Q CB 1.517 30.265 28.738 0.018 0.000 1.262 177 Q HN 0.611 nan 8.270 nan 0.000 0.451 178 V N 0.499 120.380 119.914 -0.055 0.000 3.001 178 V HA 0.780 4.900 4.120 -0.000 0.000 0.314 178 V C -0.255 175.800 176.094 -0.066 0.000 1.099 178 V CA -0.812 61.413 62.300 -0.125 0.000 0.989 178 V CB 1.567 33.248 31.823 -0.236 0.000 1.040 178 V HN 0.762 nan 8.190 nan 0.000 0.434 179 S N 0.523 116.185 115.700 -0.064 0.000 2.686 179 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 179 S C 0.646 175.270 174.600 0.039 0.000 1.194 179 S CA 0.343 58.545 58.200 0.003 0.000 0.990 179 S CB 0.827 64.039 63.200 0.020 0.000 1.029 179 S HN 1.028 nan 8.310 nan 0.000 0.560 180 Y N 0.960 121.238 120.300 -0.037 0.000 2.184 180 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 180 Y C 2.241 178.157 175.900 0.027 0.000 1.129 180 Y CA 2.205 60.295 58.100 -0.016 0.000 1.144 180 Y CB -0.444 38.000 38.460 -0.027 0.000 0.995 180 Y HN 0.797 nan 8.280 nan 0.000 0.513 181 E N 0.057 120.231 120.200 -0.043 0.000 2.077 181 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 181 E C 2.063 178.562 176.600 -0.169 0.000 0.989 181 E CA 1.482 57.797 56.400 -0.140 0.000 0.800 181 E CB -0.290 29.414 29.700 0.006 0.000 0.746 181 E HN 0.683 nan 8.360 nan 0.000 0.452 182 Q N -0.114 119.616 119.800 -0.117 0.000 2.181 182 Q HA -0.200 4.139 4.340 -0.000 0.000 0.205 182 Q C 1.968 177.799 176.000 -0.281 0.000 0.980 182 Q CA 1.368 57.054 55.803 -0.195 0.000 0.862 182 Q CB -0.250 28.322 28.738 -0.277 0.000 0.905 182 Q HN 0.379 nan 8.270 nan 0.000 0.429 183 Y N 1.150 121.237 120.300 -0.355 0.000 2.130 183 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 183 Y C 1.904 177.553 175.900 -0.418 0.000 1.124 183 Y CA 1.185 59.080 58.100 -0.341 0.000 1.118 183 Y CB -0.340 37.958 38.460 -0.269 0.000 0.994 183 Y HN -0.050 nan 8.280 nan 0.000 0.497 184 L N -0.157 120.718 121.223 -0.580 0.000 2.081 184 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 184 L C 2.848 178.976 176.870 -1.237 0.000 1.080 184 L CA 1.807 56.080 54.840 -0.944 0.000 0.754 184 L CB -0.863 40.713 42.059 -0.804 0.000 0.893 184 L HN 0.379 nan 8.230 nan 0.000 0.433 185 S N -0.271 115.020 115.700 -0.683 0.000 2.368 185 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 185 S C 2.027 176.493 174.600 -0.223 0.000 1.029 185 S CA 1.184 59.167 58.200 -0.362 0.000 0.988 185 S CB -0.084 63.057 63.200 -0.098 0.000 0.838 185 S HN 0.302 nan 8.310 nan 0.000 0.462 186 M N 0.753 120.198 119.600 -0.259 0.000 2.099 186 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 186 M C 2.049 178.251 176.300 -0.164 0.000 1.067 186 M CA 1.351 56.572 55.300 -0.133 0.000 1.124 186 M CB -0.387 32.128 32.600 -0.142 0.000 1.353 186 M HN 0.218 nan 8.290 nan 0.000 0.410 187 V N -0.551 119.138 119.914 -0.375 0.000 2.913 187 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 187 V C 1.726 177.809 176.094 -0.019 0.000 1.098 187 V CA 1.256 63.392 62.300 -0.273 0.000 1.121 187 V CB -1.095 30.431 31.823 -0.495 0.000 0.714 187 V HN 0.429 nan 8.190 nan 0.000 0.487 188 F N 1.248 121.119 119.950 -0.131 0.000 2.773 188 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 188 F C 1.510 177.279 175.800 -0.051 0.000 1.204 188 F CA -0.106 57.845 58.000 -0.082 0.000 1.454 188 F CB 0.043 39.000 39.000 -0.071 0.000 1.117 188 F HN 0.381 nan 8.300 nan 0.000 0.590 189 S N 0.000 115.779 115.700 0.132 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.241 58.200 0.068 0.000 1.107 189 S CB 0.000 63.233 63.200 0.055 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517