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 3lyc_1_O DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHXNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 175.108 174.900 0.347 0.000 0.946 0 G CA 0.000 45.245 45.100 0.242 0.000 0.502 28 D N 0.633 121.087 120.400 0.091 0.000 2.363 28 D HA 0.242 4.882 4.640 -0.001 0.000 0.220 28 D C 1.862 178.185 176.300 0.039 0.000 0.994 28 D CA 0.932 54.970 54.000 0.064 0.000 0.890 28 D CB 0.061 40.890 40.800 0.048 0.000 0.906 28 D HN 1.720 nan 8.370 nan 0.000 0.530 29 G N 0.628 109.449 108.800 0.034 0.000 2.205 29 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.261 29 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.261 29 G C 0.325 175.224 174.900 -0.000 0.000 0.980 29 G CA 0.129 45.240 45.100 0.018 0.000 0.632 29 G HN 0.569 nan 8.290 nan 0.000 0.533 30 N N 1.029 119.725 118.700 -0.006 0.000 2.739 30 N HA 0.378 5.117 4.740 -0.001 0.000 0.266 30 N C 0.362 175.843 175.510 -0.047 0.000 1.168 30 N CA -0.420 52.615 53.050 -0.025 0.000 1.055 30 N CB -0.438 38.036 38.487 -0.023 0.000 1.393 30 N HN 0.298 nan 8.380 nan 0.000 0.514 31 I N 1.048 121.588 120.570 -0.051 0.000 2.648 31 I HA 0.072 4.241 4.170 -0.001 0.000 0.284 31 I C 1.114 177.165 176.117 -0.110 0.000 1.153 31 I CA 0.444 61.698 61.300 -0.077 0.000 1.426 31 I CB 0.922 38.885 38.000 -0.062 0.000 1.381 31 I HN 0.266 nan 8.210 nan 0.000 0.571 32 T N 4.597 119.053 114.554 -0.162 0.000 2.916 32 T HA 0.486 4.836 4.350 -0.001 0.000 0.298 32 T C -0.584 173.958 174.700 -0.264 0.000 1.031 32 T CA -0.534 61.435 62.100 -0.219 0.000 0.993 32 T CB 0.682 69.374 68.868 -0.293 0.000 1.045 32 T HN 0.579 nan 8.240 nan 0.000 0.454 33 T N 5.375 119.793 114.554 -0.227 0.000 2.743 33 T HA 0.466 4.816 4.350 -0.001 0.000 0.292 33 T C -0.676 173.867 174.700 -0.261 0.000 0.972 33 T CA -0.635 61.337 62.100 -0.214 0.000 0.967 33 T CB 0.657 69.441 68.868 -0.140 0.000 0.926 33 T HN 0.495 nan 8.240 nan 0.000 0.459 34 E N 3.202 123.211 120.200 -0.318 0.000 2.191 34 E HA 0.293 4.643 4.350 -0.001 0.000 0.263 34 E C -0.748 175.735 176.600 -0.196 0.000 0.881 34 E CA -0.871 55.335 56.400 -0.323 0.000 0.757 34 E CB 1.573 30.901 29.700 -0.620 0.000 1.147 34 E HN 0.429 nan 8.360 nan 0.000 0.414 35 N N 2.388 121.008 118.700 -0.132 0.000 2.422 35 N HA 0.222 4.961 4.740 -0.001 0.000 0.264 35 N C -0.433 175.036 175.510 -0.069 0.000 1.063 35 N CA -0.206 52.791 53.050 -0.087 0.000 0.959 35 N CB 0.730 39.183 38.487 -0.057 0.000 1.087 35 N HN 0.317 nan 8.380 nan 0.000 0.483 36 I N 3.657 124.180 120.570 -0.079 0.000 2.312 36 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 36 I C -2.075 174.039 176.117 -0.004 0.000 1.008 36 I CA -2.681 58.583 61.300 -0.059 0.000 1.226 36 I CB 0.864 38.766 38.000 -0.163 0.000 1.371 36 I HN 0.200 nan 8.210 nan 0.000 0.468 37 P HA 0.074 nan 4.420 nan 0.000 0.261 37 P C -0.507 176.824 177.300 0.053 0.000 1.203 37 P CA 0.183 63.304 63.100 0.035 0.000 0.767 37 P CB 0.362 32.083 31.700 0.035 0.000 0.785 38 V N 1.032 120.990 119.914 0.072 0.000 2.789 38 V HA 0.767 4.886 4.120 -0.001 0.000 0.311 38 V C 0.105 176.269 176.094 0.117 0.000 1.073 38 V CA -0.882 61.480 62.300 0.102 0.000 0.921 38 V CB 1.823 33.728 31.823 0.137 0.000 1.009 38 V HN 0.509 nan 8.190 nan 0.000 0.426 39 S N 1.921 117.683 115.700 0.104 0.000 2.694 39 S HA 0.510 4.980 4.470 -0.001 0.000 0.278 39 S C 0.114 174.753 174.600 0.066 0.000 1.152 39 S CA -0.448 57.789 58.200 0.062 0.000 1.010 39 S CB 0.912 64.129 63.200 0.027 0.000 1.104 39 S HN 1.115 nan 8.310 nan 0.000 0.547 40 E N 0.515 120.669 120.200 -0.077 0.000 2.529 40 E HA 0.140 4.489 4.350 -0.001 0.000 0.259 40 E C -1.183 175.233 176.600 -0.306 0.000 0.966 40 E CA -0.007 56.259 56.400 -0.223 0.000 0.937 40 E CB -0.007 29.512 29.700 -0.302 0.000 0.923 40 E HN 0.624 nan 8.360 nan 0.000 0.468 41 Y N 1.744 121.933 120.300 -0.185 0.000 2.544 41 Y HA 0.380 4.930 4.550 -0.001 0.000 0.342 41 Y C -0.783 175.151 175.900 0.057 0.000 1.062 41 Y CA -1.098 56.959 58.100 -0.070 0.000 1.023 41 Y CB 1.261 39.722 38.460 0.002 0.000 1.308 41 Y HN 0.378 nan 8.280 nan 0.000 0.457 42 D N -0.196 120.341 120.400 0.229 0.000 2.527 42 D HA 0.233 4.872 4.640 -0.001 0.000 0.224 42 D C -0.726 175.662 176.300 0.147 0.000 1.217 42 D CA 0.012 54.097 54.000 0.143 0.000 0.819 42 D CB -0.157 40.719 40.800 0.127 0.000 1.061 42 D HN 0.471 nan 8.370 nan 0.000 0.515 43 C N 0.842 120.276 119.300 0.223 0.000 2.498 43 C HA 0.723 5.182 4.460 -0.001 0.000 0.316 43 C C -0.958 174.108 174.990 0.125 0.000 1.209 43 C CA -0.959 58.118 59.018 0.099 0.000 1.518 43 C CB 1.037 28.804 27.740 0.044 0.000 2.147 43 C HN 0.387 nan 8.230 nan 0.000 0.483 44 L N 3.599 124.850 121.223 0.047 0.000 2.372 44 L HA 0.566 4.906 4.340 -0.001 0.000 0.273 44 L C -0.564 176.309 176.870 0.005 0.000 0.989 44 L CA 0.261 55.114 54.840 0.021 0.000 0.841 44 L CB 0.858 42.951 42.059 0.057 0.000 1.225 44 L HN 0.729 nan 8.230 nan 0.000 0.414 45 E N 5.752 125.951 120.200 -0.001 0.000 2.187 45 E HA 0.655 5.004 4.350 -0.001 0.000 0.268 45 E C -1.402 175.210 176.600 0.019 0.000 0.896 45 E CA -0.680 55.721 56.400 0.002 0.000 0.766 45 E CB 2.396 32.089 29.700 -0.011 0.000 1.142 45 E HN 0.488 nan 8.360 nan 0.000 0.408 46 L N 1.912 123.150 121.223 0.025 0.000 2.370 46 L HA 0.531 4.871 4.340 -0.001 0.000 0.266 46 L C -0.491 176.387 176.870 0.013 0.000 1.002 46 L CA -0.685 54.177 54.840 0.037 0.000 0.818 46 L CB 2.084 44.171 42.059 0.047 0.000 1.325 46 L HN 0.459 nan 8.230 nan 0.000 0.418 47 E N 1.046 121.258 120.200 0.020 0.000 2.291 47 E HA 0.732 5.082 4.350 -0.001 0.000 0.276 47 E C -0.588 176.025 176.600 0.021 0.000 0.896 47 E CA -0.673 55.727 56.400 0.000 0.000 0.774 47 E CB 2.670 32.355 29.700 -0.026 0.000 1.227 47 E HN 0.810 nan 8.360 nan 0.000 0.413 48 G N 1.135 109.920 108.800 -0.026 0.000 2.343 48 G HA2 0.458 4.417 3.960 -0.001 0.000 0.289 48 G HA3 0.458 4.417 3.960 -0.001 0.000 0.289 48 G C -1.226 173.624 174.900 -0.083 0.000 1.295 48 G CA -0.305 44.769 45.100 -0.043 0.000 0.869 48 G HN 0.601 nan 8.290 nan 0.000 0.522 49 G N -1.404 107.343 108.800 -0.088 0.000 2.524 49 G HA2 0.894 4.854 3.960 -0.001 0.000 0.310 49 G HA3 0.894 4.854 3.960 -0.001 0.000 0.310 49 G C 0.538 175.411 174.900 -0.044 0.000 1.279 49 G CA 0.946 46.024 45.100 -0.038 0.000 0.974 49 G HN 2.402 nan 8.290 nan 0.000 0.484 53 V N 4.581 124.624 119.914 0.216 0.000 2.398 53 V HA 0.583 4.702 4.120 -0.001 0.000 0.286 53 V C -0.255 175.987 176.094 0.247 0.000 1.026 53 V CA -0.612 61.823 62.300 0.225 0.000 0.868 53 V CB 2.011 33.964 31.823 0.218 0.000 0.982 53 V HN 0.839 nan 8.190 nan 0.000 0.443 54 N N 3.913 122.747 118.700 0.223 0.000 2.518 54 N HA 0.343 5.082 4.740 -0.001 0.000 0.254 54 N C -1.230 174.421 175.510 0.234 0.000 0.979 54 N CA -0.306 52.870 53.050 0.210 0.000 0.930 54 N CB 1.807 40.371 38.487 0.128 0.000 1.152 54 N HN 0.770 nan 8.380 nan 0.000 0.505 55 Y N 1.610 122.008 120.300 0.164 0.000 2.409 55 Y HA 0.566 5.115 4.550 -0.001 0.000 0.339 55 Y C -0.226 175.750 175.900 0.128 0.000 1.033 55 Y CA -0.539 57.658 58.100 0.162 0.000 1.094 55 Y CB 1.323 39.903 38.460 0.201 0.000 1.210 55 Y HN 0.416 nan 8.280 nan 0.000 0.456 56 T N 3.210 117.187 114.554 -0.962 0.000 2.912 56 T HA 0.314 4.664 4.350 -0.001 0.000 0.299 56 T C -1.284 172.903 174.700 -0.855 0.000 1.052 56 T CA -1.034 60.678 62.100 -0.646 0.000 0.996 56 T CB 1.712 70.419 68.868 -0.268 0.000 1.070 56 T HN 0.783 nan 8.240 nan 0.000 0.465 57 Q N 1.979 121.566 119.800 -0.355 0.000 2.278 57 Q HA 0.622 4.961 4.340 -0.001 0.000 0.257 57 Q C -0.659 175.287 176.000 -0.090 0.000 0.928 57 Q CA -0.469 55.264 55.803 -0.116 0.000 0.932 57 Q CB 0.852 29.648 28.738 0.097 0.000 1.221 57 Q HN 1.012 nan 8.270 nan 0.000 0.434 58 S N 1.647 117.302 115.700 -0.076 0.000 2.643 58 S HA 0.179 4.648 4.470 -0.001 0.000 0.270 58 S C -0.280 174.296 174.600 -0.040 0.000 1.166 58 S CA -0.775 57.392 58.200 -0.056 0.000 0.815 58 S CB 1.136 64.295 63.200 -0.068 0.000 1.139 58 S HN 0.659 nan 8.310 nan 0.000 0.472 59 D N 0.611 120.993 120.400 -0.031 0.000 2.349 59 D HA 0.338 4.977 4.640 -0.001 0.000 0.224 59 D C 0.788 177.074 176.300 -0.024 0.000 1.029 59 D CA 0.381 54.367 54.000 -0.023 0.000 0.879 59 D CB -0.136 40.654 40.800 -0.017 0.000 0.906 59 D HN 0.816 nan 8.370 nan 0.000 0.528 60 A N 0.662 123.465 122.820 -0.030 0.000 2.313 60 A HA 0.513 4.832 4.320 -0.001 0.000 0.261 60 A C -2.277 175.292 177.584 -0.025 0.000 1.090 60 A CA -1.056 50.966 52.037 -0.025 0.000 0.807 60 A CB -0.025 18.960 19.000 -0.026 0.000 1.055 60 A HN 0.044 nan 8.150 nan 0.000 0.492 61 P HA 0.194 nan 4.420 nan 0.000 0.267 61 P C -0.537 176.761 177.300 -0.003 0.000 1.200 61 P CA 0.062 63.157 63.100 -0.009 0.000 0.772 61 P CB 0.282 31.982 31.700 0.001 0.000 0.855 62 E N 0.703 120.901 120.200 -0.002 0.000 2.502 62 E HA 0.339 4.689 4.350 -0.001 0.000 0.261 62 E C 0.757 177.422 176.600 0.108 0.000 0.974 62 E CA 1.140 57.565 56.400 0.041 0.000 0.936 62 E CB -0.115 29.626 29.700 0.069 0.000 0.926 62 E HN 0.544 nan 8.360 nan 0.000 0.459 63 G N 1.441 110.331 108.800 0.151 0.000 2.612 63 G HA2 0.636 4.596 3.960 -0.001 0.000 0.298 63 G HA3 0.636 4.596 3.960 -0.001 0.000 0.298 63 G C -1.803 173.191 174.900 0.157 0.000 1.336 63 G CA -0.629 44.542 45.100 0.118 0.000 0.953 63 G HN 0.352 nan 8.290 nan 0.000 0.482 64 L N 0.125 121.400 121.223 0.088 0.000 2.543 64 L HA 0.681 5.020 4.340 -0.001 0.000 0.265 64 L C -0.975 175.889 176.870 -0.011 0.000 0.945 64 L CA -0.540 54.336 54.840 0.060 0.000 0.869 64 L CB 2.241 44.323 42.059 0.038 0.000 1.294 64 L HN 0.651 nan 8.230 nan 0.000 0.405 65 E N 5.106 125.299 120.200 -0.012 0.000 2.234 65 E HA 0.557 4.907 4.350 -0.001 0.000 0.266 65 E C -1.595 174.964 176.600 -0.068 0.000 0.877 65 E CA -0.750 55.616 56.400 -0.056 0.000 0.758 65 E CB 1.579 31.256 29.700 -0.038 0.000 1.170 65 E HN 0.529 nan 8.360 nan 0.000 0.415 66 I N 4.053 124.541 120.570 -0.137 0.000 2.406 66 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 66 I C -0.329 175.679 176.117 -0.181 0.000 0.999 66 I CA -0.617 60.596 61.300 -0.146 0.000 1.124 66 I CB 1.414 39.297 38.000 -0.194 0.000 1.289 66 I HN 0.502 nan 8.210 nan 0.000 0.441 67 K N 4.591 124.890 120.400 -0.168 0.000 2.449 67 K HA 0.610 4.930 4.320 -0.001 0.000 0.257 67 K C -0.775 175.694 176.600 -0.218 0.000 0.989 67 K CA -0.065 56.121 56.287 -0.169 0.000 0.916 67 K CB 1.324 33.767 32.500 -0.096 0.000 1.136 67 K HN 0.799 nan 8.250 nan 0.000 0.439 68 T N 1.988 116.393 114.554 -0.249 0.000 2.693 68 T HA 0.157 4.507 4.350 -0.001 0.000 0.304 68 T C -1.599 173.012 174.700 -0.148 0.000 1.471 68 T CA -0.738 61.210 62.100 -0.253 0.000 0.993 68 T CB 0.810 69.316 68.868 -0.604 0.000 1.554 68 T HN 0.563 nan 8.240 nan 0.000 0.496 69 D N 1.553 121.904 120.400 -0.082 0.000 2.472 69 D HA 0.268 4.907 4.640 -0.001 0.000 0.237 69 D C 1.139 177.423 176.300 -0.026 0.000 1.141 69 D CA 0.006 53.986 54.000 -0.034 0.000 0.875 69 D CB 0.644 41.454 40.800 0.017 0.000 1.192 69 D HN 0.376 nan 8.370 nan 0.000 0.450 70 R N 2.471 122.952 120.500 -0.031 0.000 2.083 70 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 70 R C 1.547 177.860 176.300 0.022 0.000 1.137 70 R CA 1.604 57.697 56.100 -0.013 0.000 0.951 70 R CB -0.392 29.885 30.300 -0.039 0.000 0.851 70 R HN 0.622 nan 8.270 nan 0.000 0.434 71 N N 0.261 118.944 118.700 -0.029 0.000 2.381 71 N HA -0.146 4.593 4.740 -0.001 0.000 0.182 71 N C 1.651 177.038 175.510 -0.205 0.000 1.025 71 N CA 1.529 54.512 53.050 -0.112 0.000 0.888 71 N CB -0.284 38.132 38.487 -0.118 0.000 0.965 71 N HN 0.403 nan 8.380 nan 0.000 0.438 72 I N -0.589 119.923 120.570 -0.096 0.000 2.400 72 I HA -0.072 4.097 4.170 -0.001 0.000 0.248 72 I C 2.029 178.159 176.117 0.022 0.000 1.109 72 I CA 0.388 61.653 61.300 -0.057 0.000 1.425 72 I CB -0.284 37.747 38.000 0.052 0.000 1.094 72 I HN -0.091 nan 8.210 nan 0.000 0.425 73 F N 2.462 122.352 119.950 -0.100 0.000 2.091 73 F HA -0.275 4.252 4.527 -0.001 0.000 0.299 73 F C 2.330 178.161 175.800 0.053 0.000 1.103 73 F CA 1.915 59.901 58.000 -0.024 0.000 1.228 73 F CB -0.231 38.724 39.000 -0.075 0.000 0.984 73 F HN 0.042 nan 8.300 nan 0.000 0.477 74 E N -0.259 119.969 120.200 0.047 0.000 2.338 74 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 74 E C 1.532 177.992 176.600 -0.233 0.000 1.007 74 E CA 0.914 57.278 56.400 -0.059 0.000 0.849 74 E CB -0.128 29.565 29.700 -0.013 0.000 0.774 74 E HN 0.501 nan 8.360 nan 0.000 0.506 75 K N -0.378 119.817 120.400 -0.343 0.000 2.374 75 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 75 K C -0.343 176.101 176.600 -0.260 0.000 1.023 75 K CA -0.034 55.904 56.287 -0.581 0.000 1.103 75 K CB 0.476 32.416 32.500 -0.934 0.000 0.848 75 K HN 0.007 nan 8.250 nan 0.000 0.528 76 Y N 1.689 121.779 120.300 -0.349 0.000 2.496 76 Y HA 0.147 4.697 4.550 -0.001 0.000 0.331 76 Y C 0.022 175.573 175.900 -0.582 0.000 1.140 76 Y CA -1.188 56.641 58.100 -0.452 0.000 1.166 76 Y CB 1.366 39.505 38.460 -0.536 0.000 1.249 76 Y HN 0.020 nan 8.280 nan 0.000 0.479 77 E N 1.411 121.278 120.200 -0.555 0.000 2.238 77 E HA 0.557 4.906 4.350 -0.001 0.000 0.267 77 E C -1.967 174.252 176.600 -0.635 0.000 0.887 77 E CA -0.768 55.376 56.400 -0.428 0.000 0.769 77 E CB 1.614 31.195 29.700 -0.199 0.000 1.187 77 E HN 0.416 nan 8.360 nan 0.000 0.416 78 F N 1.895 121.842 119.950 -0.005 0.000 2.660 78 F HA 0.397 4.923 4.527 -0.001 0.000 0.352 78 F C -0.550 175.243 175.800 -0.012 0.000 1.257 78 F CA -0.897 57.107 58.000 0.007 0.000 1.200 78 F CB 0.656 39.664 39.000 0.013 0.000 1.473 78 F HN 0.293 nan 8.300 nan 0.000 0.561 79 N N 0.711 119.463 118.700 0.087 0.000 2.417 79 N HA 0.586 5.325 4.740 -0.001 0.000 0.300 79 N C -0.868 174.659 175.510 0.029 0.000 1.102 79 N CA -0.590 52.494 53.050 0.057 0.000 0.886 79 N CB 2.776 41.282 38.487 0.031 0.000 1.203 79 N HN 0.041 nan 8.380 nan 0.000 0.496 80 V N 0.888 120.823 119.914 0.034 0.000 2.370 80 V HA 0.336 4.455 4.120 -0.001 0.000 0.283 80 V C 0.105 176.232 176.094 0.055 0.000 1.023 80 V CA -0.570 61.751 62.300 0.035 0.000 0.857 80 V CB 1.153 33.006 31.823 0.051 0.000 0.985 80 V HN 0.607 nan 8.190 nan 0.000 0.443 81 E N 4.384 124.621 120.200 0.061 0.000 2.218 81 E HA 0.349 4.699 4.350 -0.001 0.000 0.263 81 E C -0.397 176.263 176.600 0.100 0.000 0.879 81 E CA -0.657 55.784 56.400 0.068 0.000 0.762 81 E CB 0.779 30.503 29.700 0.040 0.000 1.166 81 E HN 0.689 nan 8.360 nan 0.000 0.415 82 N N 4.434 123.212 118.700 0.130 0.000 2.714 82 N HA -0.244 4.496 4.740 -0.001 0.000 0.252 82 N C -0.581 175.088 175.510 0.265 0.000 1.014 82 N CA 1.634 54.779 53.050 0.158 0.000 0.735 82 N CB -1.547 36.982 38.487 0.070 0.000 0.924 82 N HN 0.876 nan 8.380 nan 0.000 0.540 83 H N -3.321 115.797 119.070 0.080 0.000 3.211 83 H HA -0.200 4.356 4.556 -0.001 0.000 0.240 83 H C -0.357 175.060 175.328 0.148 0.000 1.148 83 H CA 1.325 57.448 56.048 0.124 0.000 1.160 83 H CB -0.873 28.943 29.762 0.090 0.000 1.232 83 H HN 0.429 nan 8.280 nan 0.000 0.321 84 K N 1.222 121.732 120.400 0.183 0.000 2.316 84 K HA 0.335 4.655 4.320 -0.001 0.000 0.267 84 K C -0.319 176.307 176.600 0.042 0.000 1.025 84 K CA -0.745 55.608 56.287 0.110 0.000 0.896 84 K CB 1.921 34.459 32.500 0.064 0.000 1.124 84 K HN -0.050 nan 8.250 nan 0.000 0.451 85 L N 3.943 125.145 121.223 -0.035 0.000 2.283 85 L HA 0.203 4.542 4.340 -0.001 0.000 0.287 85 L C -0.899 175.921 176.870 -0.085 0.000 1.073 85 L CA 0.159 54.897 54.840 -0.169 0.000 0.822 85 L CB 0.157 41.851 42.059 -0.608 0.000 1.186 85 L HN 0.400 nan 8.230 nan 0.000 0.436 86 K N 7.056 127.434 120.400 -0.037 0.000 2.367 86 K HA 0.471 4.791 4.320 -0.001 0.000 0.263 86 K C -0.941 175.649 176.600 -0.016 0.000 1.000 86 K CA -0.331 55.942 56.287 -0.023 0.000 0.891 86 K CB 1.371 33.854 32.500 -0.029 0.000 1.117 86 K HN 0.577 nan 8.250 nan 0.000 0.443 87 I N 5.627 126.211 120.570 0.023 0.000 2.291 87 I HA 0.292 4.462 4.170 -0.001 0.000 0.290 87 I C 0.138 176.289 176.117 0.056 0.000 1.050 87 I CA -0.359 60.975 61.300 0.057 0.000 1.245 87 I CB 0.273 38.410 38.000 0.227 0.000 1.405 87 I HN 0.604 nan 8.210 nan 0.000 0.478 88 R N 5.348 125.791 120.500 -0.095 0.000 2.733 88 R HA 0.612 4.951 4.340 -0.001 0.000 0.272 88 R C -3.307 172.493 176.300 -0.834 0.000 1.029 88 R CA -1.953 53.968 56.100 -0.299 0.000 0.888 88 R CB 0.805 30.985 30.300 -0.200 0.000 1.251 88 R HN 0.002 nan 8.270 nan 0.000 0.464 89 P HA 0.080 nan 4.420 nan 0.000 0.269 89 P C -0.822 176.256 177.300 -0.371 0.000 1.209 89 P CA -0.214 62.375 63.100 -0.852 0.000 0.776 89 P CB 0.500 31.894 31.700 -0.509 0.000 0.876 90 K N 1.693 121.975 120.400 -0.197 0.000 2.336 90 K HA -0.045 4.274 4.320 -0.001 0.000 0.262 90 K C 1.399 177.986 176.600 -0.021 0.000 0.992 90 K CA -0.041 56.216 56.287 -0.049 0.000 0.927 90 K CB 0.200 32.762 32.500 0.103 0.000 0.956 90 K HN 0.225 nan 8.250 nan 0.000 0.495 91 K N 2.037 122.409 120.400 -0.048 0.000 2.160 91 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 91 K C 0.966 177.508 176.600 -0.097 0.000 1.047 91 K CA 1.812 58.060 56.287 -0.065 0.000 0.930 91 K CB 0.045 32.508 32.500 -0.062 0.000 0.720 91 K HN 0.492 nan 8.250 nan 0.000 0.450 92 E N -1.326 118.781 120.200 -0.155 0.000 2.358 92 E HA -0.019 4.331 4.350 -0.001 0.000 0.195 92 E C 0.436 176.719 176.600 -0.528 0.000 1.010 92 E CA 0.729 56.902 56.400 -0.379 0.000 0.856 92 E CB 0.015 29.373 29.700 -0.569 0.000 0.795 92 E HN 0.302 nan 8.360 nan 0.000 0.504 93 F N -0.330 119.583 119.950 -0.062 0.000 2.708 93 F HA 0.332 4.859 4.527 -0.001 0.000 0.300 93 F C 1.382 177.154 175.800 -0.046 0.000 1.118 93 F CA -0.414 57.561 58.000 -0.041 0.000 1.307 93 F CB 0.377 39.341 39.000 -0.059 0.000 0.986 93 F HN -0.154 nan 8.300 nan 0.000 0.522 94 R N -0.063 120.462 120.500 0.043 0.000 2.148 94 R HA -0.084 4.256 4.340 -0.001 0.000 0.223 94 R C 2.107 178.422 176.300 0.025 0.000 1.088 94 R CA 0.834 56.939 56.100 0.008 0.000 0.985 94 R CB -0.127 30.155 30.300 -0.031 0.000 0.880 94 R HN 0.089 nan 8.270 nan 0.000 0.451 95 K N -0.560 119.857 120.400 0.029 0.000 1.975 95 K HA -0.036 4.283 4.320 -0.001 0.000 0.210 95 K C 1.710 178.357 176.600 0.077 0.000 1.041 95 K CA 1.508 57.815 56.287 0.033 0.000 0.942 95 K CB -1.338 31.169 32.500 0.012 0.000 0.729 95 K HN 0.622 nan 8.250 nan 0.000 0.439 99 F N 1.570 121.567 119.950 0.078 0.000 2.411 99 F HA 0.531 5.058 4.527 -0.001 0.000 0.350 99 F C 1.554 177.410 175.800 0.093 0.000 1.114 99 F CA -0.519 57.529 58.000 0.080 0.000 1.135 99 F CB 1.517 40.566 39.000 0.082 0.000 1.120 99 F HN 0.695 nan 8.300 nan 0.000 0.495 100 R N 2.588 123.199 120.500 0.184 0.000 2.196 100 R HA 0.517 4.857 4.340 -0.001 0.000 0.340 100 R C -3.181 173.224 176.300 0.176 0.000 1.043 100 R CA -2.093 54.096 56.100 0.148 0.000 0.883 100 R CB -0.264 30.083 30.300 0.078 0.000 1.078 100 R HN 0.331 nan 8.270 nan 0.000 0.462 101 P HA 0.261 nan 4.420 nan 0.000 0.275 101 P C 0.408 177.788 177.300 0.133 0.000 1.228 101 P CA -0.295 62.920 63.100 0.191 0.000 0.786 101 P CB 0.898 32.771 31.700 0.288 0.000 0.927 102 T N -0.309 114.306 114.554 0.101 0.000 2.904 102 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 102 T C 0.465 175.208 174.700 0.071 0.000 1.059 102 T CA 1.235 63.377 62.100 0.071 0.000 1.137 102 T CB -0.118 68.779 68.868 0.047 0.000 0.879 102 T HN 0.556 nan 8.240 nan 0.000 0.467 103 E N -1.153 119.099 120.200 0.086 0.000 2.380 103 E HA 0.491 4.841 4.350 -0.001 0.000 0.281 103 E C -2.029 174.659 176.600 0.146 0.000 0.999 103 E CA -0.646 55.810 56.400 0.093 0.000 0.800 103 E CB 1.493 31.217 29.700 0.040 0.000 1.228 103 E HN 0.028 nan 8.360 nan 0.000 0.436 107 T N 4.495 119.122 114.554 0.121 0.000 2.772 107 T HA 0.857 5.207 4.350 -0.001 0.000 0.288 107 T C 0.067 174.841 174.700 0.124 0.000 0.994 107 T CA 0.156 62.322 62.100 0.110 0.000 0.951 107 T CB 1.665 70.567 68.868 0.058 0.000 0.933 107 T HN 1.116 nan 8.240 nan 0.000 0.447 108 A N 3.796 126.722 122.820 0.176 0.000 2.485 108 A HA 0.961 5.281 4.320 -0.001 0.000 0.292 108 A C -0.971 176.694 177.584 0.135 0.000 1.147 108 A CA -0.994 51.187 52.037 0.239 0.000 0.750 108 A CB 1.507 20.747 19.000 0.400 0.000 1.331 108 A HN 0.860 nan 8.150 nan 0.000 0.419 109 N N -0.613 118.190 118.700 0.172 0.000 2.555 109 N HA 0.565 5.305 4.740 -0.001 0.000 0.265 109 N C -1.228 174.302 175.510 0.033 0.000 1.135 109 N CA 0.191 53.192 53.050 -0.082 0.000 0.925 109 N CB 1.809 40.219 38.487 -0.128 0.000 1.662 109 N HN 1.168 nan 8.380 nan 0.000 0.489 110 S N 0.503 116.173 115.700 -0.050 0.000 2.656 110 S HA 0.507 4.976 4.470 -0.001 0.000 0.273 110 S C 0.346 174.905 174.600 -0.068 0.000 1.168 110 S CA -0.844 57.257 58.200 -0.165 0.000 0.817 110 S CB 2.597 65.510 63.200 -0.478 0.000 1.146 110 S HN 0.621 nan 8.310 nan 0.000 0.475 111 R N 0.326 120.772 120.500 -0.089 0.000 2.127 111 R HA 0.297 4.637 4.340 -0.001 0.000 0.217 111 R C 0.061 176.376 176.300 0.025 0.000 1.074 111 R CA 0.655 56.740 56.100 -0.026 0.000 0.991 111 R CB -0.098 30.185 30.300 -0.029 0.000 0.895 111 R HN 0.546 nan 8.270 nan 0.000 0.450 112 N N -0.106 118.609 118.700 0.025 0.000 2.357 112 N HA 0.397 5.137 4.740 -0.001 0.000 0.284 112 N C -1.854 173.724 175.510 0.113 0.000 1.236 112 N CA -0.614 52.488 53.050 0.086 0.000 0.774 112 N CB 2.704 41.236 38.487 0.075 0.000 1.534 112 N HN -0.153 nan 8.380 nan 0.000 0.478 113 L N 1.456 122.786 121.223 0.179 0.000 2.676 113 L HA 0.289 4.629 4.340 -0.001 0.000 0.262 113 L C 0.007 177.000 176.870 0.205 0.000 0.932 113 L CA -0.304 54.638 54.840 0.170 0.000 0.932 113 L CB 1.357 43.519 42.059 0.172 0.000 1.355 113 L HN 0.692 nan 8.230 nan 0.000 0.421 114 K N 2.619 122.991 120.400 -0.047 0.000 2.402 114 K HA 0.397 4.717 4.320 -0.001 0.000 0.204 114 K C -0.015 176.146 176.600 -0.732 0.000 1.056 114 K CA -0.386 55.773 56.287 -0.213 0.000 1.069 114 K CB 0.884 33.343 32.500 -0.068 0.000 0.888 114 K HN 0.343 nan 8.250 nan 0.000 0.546 115 K N 1.081 121.013 120.400 -0.780 0.000 2.570 115 K HA 0.312 4.632 4.320 -0.001 0.000 0.256 115 K C -2.298 174.047 176.600 -0.425 0.000 0.939 115 K CA -0.723 55.138 56.287 -0.710 0.000 0.833 115 K CB 1.930 34.230 32.500 -0.334 0.000 1.318 115 K HN 0.154 nan 8.250 nan 0.000 0.433 116 L N 3.552 124.598 121.223 -0.295 0.000 2.446 116 L HA 0.756 5.096 4.340 -0.001 0.000 0.268 116 L C -1.574 175.305 176.870 0.015 0.000 0.975 116 L CA -0.362 54.458 54.840 -0.032 0.000 0.848 116 L CB 1.738 43.889 42.059 0.154 0.000 1.225 116 L HN 0.856 nan 8.230 nan 0.000 0.410 117 A N 4.156 126.977 122.820 0.002 0.000 2.343 117 A HA 0.930 5.250 4.320 -0.001 0.000 0.316 117 A C -0.890 176.706 177.584 0.020 0.000 1.104 117 A CA -0.233 51.808 52.037 0.007 0.000 0.768 117 A CB 1.676 20.664 19.000 -0.020 0.000 1.213 117 A HN 0.820 nan 8.150 nan 0.000 0.456 118 A N 1.372 124.207 122.820 0.025 0.000 2.356 118 A HA 0.854 5.174 4.320 -0.001 0.000 0.310 118 A C -0.175 177.414 177.584 0.008 0.000 1.075 118 A CA 0.077 52.128 52.037 0.022 0.000 0.746 118 A CB 1.208 20.230 19.000 0.036 0.000 1.221 118 A HN 2.265 nan 8.150 nan 0.000 0.443 119 A N 1.538 124.357 122.820 -0.001 0.000 2.355 119 A HA 0.950 5.270 4.320 -0.001 0.000 0.317 119 A C 0.635 178.213 177.584 -0.010 0.000 1.094 119 A CA 0.331 52.364 52.037 -0.006 0.000 0.764 119 A CB 0.934 19.927 19.000 -0.011 0.000 1.230 119 A HN 2.834 nan 8.150 nan 0.000 0.448 120 G N 0.562 109.358 108.800 -0.007 0.000 2.659 120 G HA2 0.106 4.066 3.960 -0.001 0.000 0.214 120 G HA3 0.106 4.066 3.960 -0.001 0.000 0.214 120 G C -0.149 174.750 174.900 -0.002 0.000 1.191 120 G CA -0.012 45.084 45.100 -0.006 0.000 1.141 120 G HN 1.604 nan 8.290 nan 0.000 0.581 121 S N 1.190 116.887 115.700 -0.004 0.000 2.707 121 S HA 0.761 5.230 4.470 -0.001 0.000 0.312 121 S C -0.110 174.496 174.600 0.011 0.000 1.116 121 S CA 0.391 58.596 58.200 0.009 0.000 1.078 121 S CB 1.396 64.605 63.200 0.016 0.000 0.997 121 S HN 1.592 nan 8.310 nan 0.000 0.477 122 T N 0.053 114.625 114.554 0.030 0.000 2.900 122 T HA 0.576 4.926 4.350 -0.001 0.000 0.303 122 T C -1.308 173.452 174.700 0.100 0.000 1.142 122 T CA -0.767 61.364 62.100 0.052 0.000 1.007 122 T CB 1.612 70.498 68.868 0.030 0.000 1.156 122 T HN 0.586 nan 8.240 nan 0.000 0.490 123 H N 0.911 120.007 119.070 0.043 0.000 2.887 123 H HA 0.639 5.194 4.556 -0.001 0.000 0.300 123 H C -1.333 174.048 175.328 0.088 0.000 1.038 123 H CA -0.609 55.474 56.048 0.059 0.000 1.352 123 H CB 0.834 30.634 29.762 0.062 0.000 1.473 123 H HN 0.607 nan 8.280 nan 0.000 0.503 124 V N 5.583 125.520 119.914 0.039 0.000 2.370 124 V HA 0.228 4.347 4.120 -0.001 0.000 0.279 124 V C -0.180 176.010 176.094 0.159 0.000 1.029 124 V CA -0.769 61.616 62.300 0.142 0.000 0.870 124 V CB 1.044 32.943 31.823 0.126 0.000 0.984 124 V HN 0.809 nan 8.190 nan 0.000 0.451 125 N N 5.078 123.961 118.700 0.306 0.000 2.446 125 N HA 0.440 5.179 4.740 -0.001 0.000 0.265 125 N C -0.888 174.865 175.510 0.405 0.000 0.975 125 N CA -0.540 52.746 53.050 0.394 0.000 0.928 125 N CB 2.191 40.956 38.487 0.463 0.000 1.160 125 N HN 0.399 nan 8.380 nan 0.000 0.495 126 I N 2.899 123.724 120.570 0.426 0.000 2.287 126 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 126 I C 0.967 177.300 176.117 0.359 0.000 1.069 126 I CA -0.268 61.273 61.300 0.401 0.000 1.237 126 I CB 0.265 38.460 38.000 0.326 0.000 1.418 126 I HN 0.272 nan 8.210 nan 0.000 0.481 127 N N 3.060 121.912 118.700 0.253 0.000 2.392 127 N HA -0.023 4.717 4.740 -0.001 0.000 0.177 127 N C 0.779 176.341 175.510 0.087 0.000 1.066 127 N CA 0.203 53.344 53.050 0.152 0.000 0.895 127 N CB 0.542 39.064 38.487 0.059 0.000 0.988 127 N HN 0.621 nan 8.380 nan 0.000 0.457 128 S N 0.037 115.774 115.700 0.062 0.000 2.739 128 S HA 0.666 5.136 4.470 -0.001 0.000 0.306 128 S C -2.883 171.729 174.600 0.020 0.000 1.115 128 S CA -1.456 56.756 58.200 0.019 0.000 0.985 128 S CB 1.975 65.156 63.200 -0.032 0.000 1.133 128 S HN -0.226 nan 8.310 nan 0.000 0.541 129 P HA 0.399 nan 4.420 nan 0.000 0.269 129 P C -1.215 176.048 177.300 -0.063 0.000 1.215 129 P CA -0.336 62.745 63.100 -0.032 0.000 0.780 129 P CB 0.301 31.980 31.700 -0.035 0.000 0.898 130 L N 2.381 123.517 121.223 -0.145 0.000 2.410 130 L HA 0.542 4.882 4.340 -0.001 0.000 0.270 130 L C -1.158 175.536 176.870 -0.293 0.000 0.983 130 L CA -0.322 54.411 54.840 -0.178 0.000 0.822 130 L CB 1.799 43.676 42.059 -0.304 0.000 1.285 130 L HN 0.217 nan 8.230 nan 0.000 0.409 131 Q N 3.804 123.514 119.800 -0.149 0.000 2.305 131 Q HA 0.863 5.202 4.340 -0.001 0.000 0.271 131 Q C -2.056 173.975 176.000 0.051 0.000 1.046 131 Q CA -0.466 55.238 55.803 -0.166 0.000 0.798 131 Q CB 2.236 30.910 28.738 -0.107 0.000 1.286 131 Q HN 0.919 nan 8.270 nan 0.000 0.435 132 A N 2.817 125.738 122.820 0.170 0.000 2.594 132 A HA 0.389 4.709 4.320 -0.001 0.000 0.296 132 A C 0.065 177.854 177.584 0.343 0.000 1.061 132 A CA -0.225 52.008 52.037 0.327 0.000 0.689 132 A CB 1.458 20.773 19.000 0.525 0.000 1.280 132 A HN 0.730 nan 8.150 nan 0.000 0.406 133 E N 0.894 121.226 120.200 0.220 0.000 2.077 133 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 133 E C 0.530 177.253 176.600 0.205 0.000 0.989 133 E CA 2.148 58.654 56.400 0.175 0.000 0.800 133 E CB 0.163 29.927 29.700 0.106 0.000 0.746 133 E HN 0.650 nan 8.360 nan 0.000 0.452 134 E N -1.332 118.980 120.200 0.187 0.000 2.292 134 E HA 0.391 4.740 4.350 -0.001 0.000 0.272 134 E C -1.760 174.904 176.600 0.107 0.000 0.881 134 E CA -0.670 55.801 56.400 0.117 0.000 0.754 134 E CB 0.939 30.664 29.700 0.043 0.000 1.201 134 E HN 0.058 nan 8.360 nan 0.000 0.425 135 F N 2.323 122.153 119.950 -0.200 0.000 2.578 135 F HA 0.388 4.915 4.527 -0.001 0.000 0.311 135 F C -1.222 174.438 175.800 -0.234 0.000 1.094 135 F CA -0.549 57.286 58.000 -0.276 0.000 0.923 135 F CB 1.917 40.522 39.000 -0.658 0.000 1.230 135 F HN 0.431 nan 8.300 nan 0.000 0.450 136 E N 4.138 124.065 120.200 -0.456 0.000 2.220 136 E HA 0.653 5.003 4.350 -0.001 0.000 0.256 136 E C -1.765 174.743 176.600 -0.153 0.000 0.881 136 E CA -0.828 55.443 56.400 -0.216 0.000 0.766 136 E CB 1.374 30.945 29.700 -0.215 0.000 1.187 136 E HN 0.744 nan 8.360 nan 0.000 0.419 137 A N 3.545 126.439 122.820 0.124 0.000 2.252 137 A HA 0.684 5.004 4.320 -0.001 0.000 0.309 137 A C 0.055 177.675 177.584 0.060 0.000 1.285 137 A CA -0.073 52.101 52.037 0.228 0.000 0.900 137 A CB 1.104 20.331 19.000 0.379 0.000 1.157 137 A HN 0.568 nan 8.150 nan 0.000 0.536 138 G N 0.777 109.604 108.800 0.046 0.000 2.461 138 G HA2 0.581 4.541 3.960 -0.001 0.000 0.323 138 G HA3 0.581 4.541 3.960 -0.001 0.000 0.323 138 G C -1.485 173.432 174.900 0.028 0.000 1.229 138 G CA -0.386 44.720 45.100 0.010 0.000 0.941 138 G HN 0.882 nan 8.290 nan 0.000 0.477 139 L N 2.170 123.402 121.223 0.016 0.000 2.504 139 L HA 0.768 5.108 4.340 -0.001 0.000 0.265 139 L C -0.178 176.694 176.870 0.005 0.000 0.975 139 L CA -0.566 54.285 54.840 0.017 0.000 0.864 139 L CB 1.490 43.564 42.059 0.026 0.000 1.212 139 L HN 0.766 nan 8.230 nan 0.000 0.416 140 A N 3.298 126.119 122.820 0.001 0.000 2.318 140 A HA 0.935 5.255 4.320 -0.001 0.000 0.324 140 A C 0.667 178.250 177.584 -0.002 0.000 1.170 140 A CA 0.368 52.403 52.037 -0.003 0.000 0.810 140 A CB 0.942 19.937 19.000 -0.008 0.000 1.198 140 A HN 1.732 nan 8.150 nan 0.000 0.484 141 G N 1.133 109.932 108.800 -0.002 0.000 2.936 141 G HA2 0.017 3.977 3.960 -0.001 0.000 0.237 141 G HA3 0.017 3.977 3.960 -0.001 0.000 0.237 141 G C 0.106 175.008 174.900 0.003 0.000 1.403 141 G CA 0.081 45.181 45.100 0.000 0.000 1.011 141 G HN 1.640 nan 8.290 nan 0.000 0.568 142 S N 0.246 115.949 115.700 0.006 0.000 2.568 142 S HA 0.936 5.406 4.470 -0.001 0.000 0.293 142 S C 0.451 175.058 174.600 0.012 0.000 1.089 142 S CA 0.772 58.978 58.200 0.009 0.000 0.945 142 S CB 1.549 64.757 63.200 0.013 0.000 1.077 142 S HN 2.596 nan 8.310 nan 0.000 0.485 143 G N 0.664 109.469 108.800 0.009 0.000 2.278 143 G HA2 0.271 4.230 3.960 -0.001 0.000 0.265 143 G HA3 0.271 4.230 3.960 -0.001 0.000 0.265 143 G C -1.933 172.943 174.900 -0.040 0.000 1.329 143 G CA -0.305 44.798 45.100 0.004 0.000 1.017 143 G HN 1.004 nan 8.290 nan 0.000 0.472 144 I N -0.572 119.932 120.570 -0.110 0.000 2.775 144 I HA 0.712 4.881 4.170 -0.001 0.000 0.295 144 I C -1.377 174.588 176.117 -0.254 0.000 1.287 144 I CA -1.336 59.847 61.300 -0.196 0.000 1.029 144 I CB 1.823 39.656 38.000 -0.279 0.000 1.282 144 I HN 0.605 nan 8.210 nan 0.000 0.426 145 I N 6.365 126.806 120.570 -0.216 0.000 2.389 145 I HA 0.407 4.577 4.170 -0.001 0.000 0.288 145 I C -0.770 175.033 176.117 -0.523 0.000 0.999 145 I CA -0.435 60.728 61.300 -0.227 0.000 1.129 145 I CB 1.865 39.844 38.000 -0.035 0.000 1.288 145 I HN 0.567 nan 8.210 nan 0.000 0.444 146 Q N 6.037 125.559 119.800 -0.463 0.000 2.321 146 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 146 Q C -1.762 174.023 176.000 -0.359 0.000 1.032 146 Q CA -0.660 54.752 55.803 -0.651 0.000 0.784 146 Q CB 1.731 30.070 28.738 -0.666 0.000 1.264 146 Q HN 0.414 nan 8.270 nan 0.000 0.448 147 F N 4.053 123.716 119.950 -0.479 0.000 2.368 147 F HA 0.245 4.771 4.527 -0.001 0.000 0.362 147 F C 1.060 176.754 175.800 -0.177 0.000 1.137 147 F CA -0.494 57.380 58.000 -0.211 0.000 1.161 147 F CB 0.405 39.349 39.000 -0.094 0.000 1.265 147 F HN 0.681 nan 8.300 nan 0.000 0.530 148 H N -0.024 119.153 119.070 0.179 0.000 2.546 148 H HA -0.016 4.539 4.556 -0.001 0.000 0.277 148 H C 0.366 175.768 175.328 0.123 0.000 1.004 148 H CA 0.886 57.012 56.048 0.131 0.000 1.231 148 H CB 0.439 30.267 29.762 0.110 0.000 1.382 148 H HN 0.441 nan 8.280 nan 0.000 0.580 149 D N -0.657 119.872 120.400 0.215 0.000 2.732 149 D HA 0.115 4.755 4.640 -0.001 0.000 0.292 149 D C -0.437 175.937 176.300 0.123 0.000 1.135 149 D CA -0.533 53.556 54.000 0.148 0.000 1.071 149 D CB 1.271 42.133 40.800 0.105 0.000 1.457 149 D HN -0.189 nan 8.370 nan 0.000 0.547 150 T N 0.579 115.197 114.554 0.106 0.000 2.849 150 T HA 0.465 4.814 4.350 -0.001 0.000 0.289 150 T C -0.152 174.552 174.700 0.006 0.000 1.010 150 T CA 0.222 62.395 62.100 0.121 0.000 1.161 150 T CB 0.125 69.042 68.868 0.083 0.000 0.989 150 T HN 0.415 nan 8.240 nan 0.000 0.523 151 A N 3.087 125.911 122.820 0.006 0.000 2.457 151 A HA 0.624 4.944 4.320 -0.001 0.000 0.283 151 A C 0.005 177.285 177.584 -0.506 0.000 1.166 151 A CA -0.688 51.167 52.037 -0.303 0.000 0.740 151 A CB 1.458 20.407 19.000 -0.085 0.000 1.181 151 A HN 0.663 nan 8.150 nan 0.000 0.446 152 S N 2.128 117.323 115.700 -0.841 0.000 2.473 152 S HA 0.934 5.404 4.470 -0.001 0.000 0.307 152 S C -0.954 173.100 174.600 -0.910 0.000 1.094 152 S CA -0.308 57.542 58.200 -0.583 0.000 1.070 152 S CB 0.178 63.241 63.200 -0.229 0.000 1.019 152 S HN 0.541 nan 8.310 nan 0.000 0.480 153 F N 0.617 120.622 119.950 0.091 0.000 2.715 153 F HA 0.443 4.970 4.527 -0.001 0.000 0.318 153 F C 1.349 177.194 175.800 0.076 0.000 1.141 153 F CA -1.003 57.046 58.000 0.082 0.000 0.950 153 F CB 0.921 39.983 39.000 0.102 0.000 1.374 153 F HN 0.390 nan 8.300 nan 0.000 0.477 154 T N -0.821 113.900 114.554 0.278 0.000 2.901 154 T HA 0.102 4.452 4.350 -0.001 0.000 0.252 154 T C 0.046 174.836 174.700 0.150 0.000 1.035 154 T CA 0.888 63.088 62.100 0.167 0.000 1.142 154 T CB -0.142 68.794 68.868 0.114 0.000 0.869 154 T HN 0.275 nan 8.240 nan 0.000 0.442 155 N N 1.347 120.133 118.700 0.142 0.000 2.399 155 N HA 0.514 5.254 4.740 -0.001 0.000 0.284 155 N C -1.753 173.760 175.510 0.006 0.000 1.025 155 N CA -0.557 52.530 53.050 0.062 0.000 0.885 155 N CB 1.989 40.489 38.487 0.021 0.000 1.339 155 N HN 0.090 nan 8.380 nan 0.000 0.487 156 L N 1.363 122.560 121.223 -0.043 0.000 2.313 156 L HA 0.537 4.877 4.340 -0.001 0.000 0.283 156 L C -0.415 176.366 176.870 -0.149 0.000 1.013 156 L CA -0.320 54.419 54.840 -0.168 0.000 0.816 156 L CB 0.866 42.828 42.059 -0.162 0.000 1.236 156 L HN 0.357 nan 8.230 nan 0.000 0.419 157 K N 5.593 125.910 120.400 -0.138 0.000 2.323 157 K HA 0.625 4.945 4.320 -0.001 0.000 0.259 157 K C -1.362 175.139 176.600 -0.165 0.000 0.947 157 K CA -0.458 55.742 56.287 -0.146 0.000 0.819 157 K CB 1.153 33.585 32.500 -0.114 0.000 1.109 157 K HN 0.656 nan 8.250 nan 0.000 0.429 158 I N 3.670 124.104 120.570 -0.228 0.000 2.382 158 I HA 0.232 4.402 4.170 -0.001 0.000 0.286 158 I C -0.627 175.393 176.117 -0.162 0.000 1.002 158 I CA -0.545 60.594 61.300 -0.267 0.000 1.135 158 I CB 1.767 39.460 38.000 -0.511 0.000 1.288 158 I HN 0.483 nan 8.210 nan 0.000 0.448 159 E N 7.585 127.723 120.200 -0.104 0.000 2.145 159 E HA 0.563 4.912 4.350 -0.001 0.000 0.262 159 E C -1.009 175.568 176.600 -0.039 0.000 0.883 159 E CA -0.460 55.900 56.400 -0.065 0.000 0.748 159 E CB 2.373 32.040 29.700 -0.056 0.000 1.140 159 E HN 0.470 nan 8.360 nan 0.000 0.417 160 I N 2.150 122.702 120.570 -0.029 0.000 2.436 160 I HA 0.533 4.703 4.170 -0.001 0.000 0.289 160 I C -0.472 175.638 176.117 -0.011 0.000 1.010 160 I CA -0.848 60.445 61.300 -0.012 0.000 1.098 160 I CB 1.845 39.844 38.000 -0.002 0.000 1.266 160 I HN 0.449 nan 8.210 nan 0.000 0.434 161 A N 4.902 127.717 122.820 -0.009 0.000 2.363 161 A HA 0.893 5.213 4.320 -0.001 0.000 0.296 161 A C 0.201 177.782 177.584 -0.006 0.000 1.237 161 A CA 0.182 52.214 52.037 -0.009 0.000 0.773 161 A CB 0.883 19.877 19.000 -0.011 0.000 1.153 161 A HN 1.075 nan 8.150 nan 0.000 0.473 162 G N 0.696 109.493 108.800 -0.005 0.000 2.254 162 G HA2 0.123 4.083 3.960 -0.001 0.000 0.193 162 G HA3 0.123 4.083 3.960 -0.001 0.000 0.193 162 G C -0.130 174.769 174.900 -0.002 0.000 1.233 162 G CA 0.001 45.099 45.100 -0.003 0.000 1.290 162 G HN 1.327 nan 8.290 nan 0.000 0.517 163 S N 1.386 117.085 115.700 -0.001 0.000 2.060 163 S HA 0.665 5.135 4.470 -0.001 0.000 0.156 163 S C 0.276 174.876 174.600 -0.000 0.000 1.690 163 S CA 0.248 58.447 58.200 -0.001 0.000 1.238 163 S CB 0.643 63.844 63.200 0.001 0.000 1.150 163 S HN 1.403 nan 8.310 nan 0.000 0.437 164 G N 0.857 109.656 108.800 -0.001 0.000 2.537 164 G HA2 0.728 4.687 3.960 -0.001 0.000 0.308 164 G HA3 0.728 4.687 3.960 -0.001 0.000 0.308 164 G C -1.622 173.277 174.900 -0.002 0.000 1.237 164 G CA -0.568 44.531 45.100 -0.002 0.000 0.968 164 G HN 0.308 nan 8.290 nan 0.000 0.481 165 D N -0.803 119.590 120.400 -0.013 0.000 2.527 165 D HA 0.543 5.182 4.640 -0.001 0.000 0.233 165 D C -1.524 174.777 176.300 0.002 0.000 1.063 165 D CA -0.198 53.795 54.000 -0.013 0.000 0.880 165 D CB 2.663 43.434 40.800 -0.048 0.000 1.457 165 D HN 0.221 nan 8.370 nan 0.000 0.475 166 F N 1.185 121.042 119.950 -0.155 0.000 2.539 166 F HA 0.509 5.036 4.527 -0.001 0.000 0.318 166 F C -1.598 174.049 175.800 -0.254 0.000 1.135 166 F CA -0.535 57.330 58.000 -0.224 0.000 0.915 166 F CB 1.317 40.189 39.000 -0.213 0.000 1.176 166 F HN 0.048 nan 8.300 nan 0.000 0.440 167 V N 4.742 124.077 119.914 -0.965 0.000 2.487 167 V HA 0.806 4.926 4.120 -0.001 0.000 0.298 167 V C -0.115 175.353 176.094 -1.043 0.000 1.028 167 V CA -0.541 61.295 62.300 -0.773 0.000 0.860 167 V CB 1.544 33.053 31.823 -0.525 0.000 0.991 167 V HN 1.022 nan 8.190 nan 0.000 0.427 168 G N 2.068 110.455 108.800 -0.688 0.000 3.025 168 G HA2 0.301 4.261 3.960 -0.001 0.000 0.305 168 G HA3 0.301 4.261 3.960 -0.001 0.000 0.305 168 G C 0.057 174.851 174.900 -0.178 0.000 1.568 168 G CA -0.386 44.496 45.100 -0.362 0.000 0.916 168 G HN 0.745 nan 8.290 nan 0.000 0.502 169 H N 1.041 120.094 119.070 -0.029 0.000 2.546 169 H HA 0.049 4.605 4.556 -0.001 0.000 0.277 169 H C 0.512 175.830 175.328 -0.017 0.000 1.004 169 H CA 0.794 56.837 56.048 -0.007 0.000 1.231 169 H CB 0.740 30.505 29.762 0.005 0.000 1.382 169 H HN 0.385 nan 8.280 nan 0.000 0.580 170 K N 1.100 121.554 120.400 0.090 0.000 3.084 170 K HA 0.314 4.633 4.320 -0.001 0.000 0.172 170 K C -1.004 175.545 176.600 -0.084 0.000 1.078 170 K CA -0.145 56.148 56.287 0.010 0.000 0.875 170 K CB 1.965 34.575 32.500 0.183 0.000 1.064 170 K HN -0.166 nan 8.250 nan 0.000 0.597 171 V N 1.742 121.515 119.914 -0.235 0.000 2.427 171 V HA 0.396 4.516 4.120 -0.001 0.000 0.286 171 V C -0.958 174.891 176.094 -0.409 0.000 1.034 171 V CA -0.585 61.668 62.300 -0.078 0.000 0.893 171 V CB 0.726 32.650 31.823 0.168 0.000 0.982 171 V HN 0.350 nan 8.190 nan 0.000 0.452 172 Y N 3.794 124.163 120.300 0.115 0.000 2.329 172 Y HA 0.663 5.213 4.550 -0.001 0.000 0.328 172 Y C 0.107 176.071 175.900 0.106 0.000 0.992 172 Y CA -0.742 57.404 58.100 0.078 0.000 1.151 172 Y CB 1.904 40.372 38.460 0.014 0.000 1.150 172 Y HN 0.872 nan 8.280 nan 0.000 0.450 173 C N -0.432 119.012 119.300 0.240 0.000 3.321 173 C HA 0.474 4.934 4.460 -0.001 0.000 0.329 173 C C 0.779 175.856 174.990 0.145 0.000 1.394 173 C CA -0.902 58.246 59.018 0.218 0.000 1.291 173 C CB 1.733 29.645 27.740 0.288 0.000 1.606 173 C HN 0.899 nan 8.230 nan 0.000 0.463 174 E N 0.318 120.589 120.200 0.119 0.000 2.122 174 E HA 0.051 4.401 4.350 -0.001 0.000 0.190 174 E C 0.009 176.640 176.600 0.051 0.000 0.977 174 E CA 0.949 57.396 56.400 0.079 0.000 0.820 174 E CB 0.262 30.002 29.700 0.066 0.000 0.770 174 E HN 0.740 nan 8.360 nan 0.000 0.462 175 E N 0.635 120.860 120.200 0.043 0.000 2.275 175 E HA 0.417 4.767 4.350 -0.001 0.000 0.270 175 E C -1.416 175.163 176.600 -0.035 0.000 0.882 175 E CA -0.346 56.050 56.400 -0.006 0.000 0.758 175 E CB 2.629 32.319 29.700 -0.017 0.000 1.195 175 E HN -0.038 nan 8.360 nan 0.000 0.419 176 L N 3.301 124.464 121.223 -0.100 0.000 2.362 176 L HA 0.517 4.857 4.340 -0.001 0.000 0.275 176 L C -1.271 175.414 176.870 -0.308 0.000 0.998 176 L CA -0.599 54.136 54.840 -0.176 0.000 0.820 176 L CB 1.362 43.321 42.059 -0.166 0.000 1.270 176 L HN 0.442 nan 8.230 nan 0.000 0.415 177 N N 3.503 122.027 118.700 -0.294 0.000 2.483 177 N HA 0.445 5.185 4.740 -0.001 0.000 0.267 177 N C -0.926 174.388 175.510 -0.328 0.000 0.998 177 N CA -0.278 52.580 53.050 -0.320 0.000 0.918 177 N CB 2.127 40.495 38.487 -0.198 0.000 1.215 177 N HN 0.804 nan 8.380 nan 0.000 0.500 178 G N 2.139 110.690 108.800 -0.415 0.000 2.370 178 G HA2 0.264 4.223 3.960 -0.001 0.000 0.317 178 G HA3 0.264 4.223 3.960 -0.001 0.000 0.317 178 G C -0.621 174.247 174.900 -0.052 0.000 1.162 178 G CA -0.339 44.651 45.100 -0.184 0.000 0.922 178 G HN 0.592 nan 8.290 nan 0.000 0.454 182 G N 0.751 109.547 108.800 -0.006 0.000 2.637 182 G HA2 0.327 4.286 3.960 -0.001 0.000 0.211 182 G HA3 0.327 4.286 3.960 -0.001 0.000 0.211 182 G C -0.099 174.797 174.900 -0.007 0.000 1.213 182 G CA 0.038 45.134 45.100 -0.006 0.000 1.207 182 G HN 1.824 nan 8.290 nan 0.000 0.559 183 S N 2.392 118.088 115.700 -0.007 0.000 2.667 183 S HA 0.688 5.157 4.470 -0.001 0.000 0.304 183 S C -0.640 173.955 174.600 -0.010 0.000 1.135 183 S CA -0.755 57.439 58.200 -0.009 0.000 1.125 183 S CB 0.800 63.996 63.200 -0.007 0.000 0.996 183 S HN 0.626 nan 8.310 nan 0.000 0.474 184 N N 1.405 120.097 118.700 -0.014 0.000 2.242 184 N HA 0.512 5.251 4.740 -0.001 0.000 0.292 184 N C -1.247 174.250 175.510 -0.022 0.000 1.125 184 N CA -0.539 52.503 53.050 -0.012 0.000 0.783 184 N CB 2.227 40.711 38.487 -0.005 0.000 1.558 184 N HN 0.287 nan 8.380 nan 0.000 0.472 185 T N 1.256 115.800 114.554 -0.018 0.000 2.848 185 T HA 0.568 4.917 4.350 -0.001 0.000 0.285 185 T C -0.026 174.670 174.700 -0.007 0.000 0.995 185 T CA -0.393 61.688 62.100 -0.032 0.000 0.970 185 T CB 1.086 69.933 68.868 -0.035 0.000 0.976 185 T HN 0.273 nan 8.240 nan 0.000 0.441 186 I N 3.218 123.773 120.570 -0.025 0.000 2.411 186 I HA 0.396 4.566 4.170 -0.001 0.000 0.284 186 I C -0.618 175.496 176.117 -0.005 0.000 1.012 186 I CA -0.972 60.355 61.300 0.045 0.000 1.119 186 I CB 1.714 39.747 38.000 0.056 0.000 1.261 186 I HN 0.264 nan 8.210 nan 0.000 0.448 187 V N 7.700 127.614 119.914 -0.000 0.000 2.394 187 V HA 0.501 4.621 4.120 -0.001 0.000 0.282 187 V C -0.002 176.050 176.094 -0.070 0.000 1.031 187 V CA -0.386 61.866 62.300 -0.080 0.000 0.881 187 V CB 1.737 33.461 31.823 -0.164 0.000 0.982 187 V HN 0.501 nan 8.190 nan 0.000 0.451 188 L N 3.757 124.964 121.223 -0.027 0.000 2.388 188 L HA 0.955 5.295 4.340 -0.001 0.000 0.264 188 L C 0.223 177.113 176.870 0.034 0.000 0.998 188 L CA -0.413 54.441 54.840 0.024 0.000 0.817 188 L CB 2.561 44.684 42.059 0.105 0.000 1.338 188 L HN 0.781 nan 8.230 nan 0.000 0.414 189 G N 0.003 108.820 108.800 0.027 0.000 2.706 189 G HA2 0.712 4.671 3.960 -0.001 0.000 0.297 189 G HA3 0.712 4.671 3.960 -0.001 0.000 0.297 189 G C -0.577 174.272 174.900 -0.085 0.000 1.403 189 G CA 0.053 45.177 45.100 0.041 0.000 0.954 189 G HN 1.005 nan 8.290 nan 0.000 0.500 190 G N -0.478 108.250 108.800 -0.120 0.000 2.301 190 G HA2 0.384 4.344 3.960 -0.001 0.000 0.194 190 G HA3 0.384 4.344 3.960 -0.001 0.000 0.194 190 G C -0.558 174.250 174.900 -0.152 0.000 1.266 190 G CA 0.106 44.996 45.100 -0.349 0.000 1.210 190 G HN 1.331 nan 8.290 nan 0.000 0.524 191 T N 0.168 114.625 114.554 -0.162 0.000 2.881 191 T HA 0.670 5.019 4.350 -0.001 0.000 0.290 191 T C -0.741 174.012 174.700 0.088 0.000 1.000 191 T CA -0.229 61.917 62.100 0.076 0.000 0.978 191 T CB 1.927 70.936 68.868 0.234 0.000 0.997 191 T HN 1.164 nan 8.240 nan 0.000 0.443 192 V N 1.991 121.963 119.914 0.096 0.000 2.841 192 V HA 0.611 4.731 4.120 -0.001 0.000 0.310 192 V C 1.133 177.280 176.094 0.089 0.000 1.090 192 V CA -0.654 61.701 62.300 0.093 0.000 0.930 192 V CB 2.107 33.975 31.823 0.075 0.000 1.014 192 V HN 0.977 nan 8.190 nan 0.000 0.425 193 G N 3.687 112.531 108.800 0.075 0.000 2.547 193 G HA2 0.106 4.065 3.960 -0.001 0.000 0.214 193 G HA3 0.106 4.065 3.960 -0.001 0.000 0.214 193 G C 0.366 175.291 174.900 0.043 0.000 1.254 193 G CA 0.539 45.675 45.100 0.060 0.000 0.817 193 G HN 0.545 nan 8.290 nan 0.000 0.551 194 I N 1.056 121.637 120.570 0.018 0.000 2.418 194 I HA 0.556 4.726 4.170 -0.001 0.000 0.287 194 I C -0.448 175.639 176.117 -0.051 0.000 1.008 194 I CA -0.765 60.531 61.300 -0.007 0.000 1.104 194 I CB 2.244 40.234 38.000 -0.017 0.000 1.264 194 I HN 0.203 nan 8.210 nan 0.000 0.438 195 A N 5.772 128.556 122.820 -0.059 0.000 2.273 195 A HA 0.539 4.858 4.320 -0.001 0.000 0.315 195 A C -0.499 176.921 177.584 -0.273 0.000 1.256 195 A CA -0.457 51.461 52.037 -0.199 0.000 0.851 195 A CB 0.835 19.801 19.000 -0.057 0.000 1.172 195 A HN 0.768 nan 8.150 nan 0.000 0.508 196 E N 2.648 122.585 120.200 -0.439 0.000 2.158 196 E HA 0.606 4.955 4.350 -0.001 0.000 0.271 196 E C -1.755 174.527 176.600 -0.530 0.000 0.911 196 E CA -0.349 55.859 56.400 -0.319 0.000 0.767 196 E CB 0.774 30.363 29.700 -0.186 0.000 1.120 196 E HN 0.488 nan 8.360 nan 0.000 0.405 197 F N 1.803 121.727 119.950 -0.044 0.000 2.495 197 F HA 0.399 4.926 4.527 -0.001 0.000 0.327 197 F C -0.042 175.732 175.800 -0.044 0.000 1.103 197 F CA -0.684 57.285 58.000 -0.052 0.000 0.949 197 F CB 2.407 41.376 39.000 -0.051 0.000 1.142 197 F HN 0.224 nan 8.300 nan 0.000 0.457 198 S N 3.943 119.720 115.700 0.128 0.000 2.659 198 S HA 0.648 5.118 4.470 -0.001 0.000 0.312 198 S C -0.678 173.956 174.600 0.056 0.000 1.114 198 S CA -0.510 57.727 58.200 0.062 0.000 1.063 198 S CB 0.759 63.968 63.200 0.014 0.000 0.996 198 S HN 0.387 nan 8.310 nan 0.000 0.478 199 I N 2.734 123.327 120.570 0.039 0.000 2.378 199 I HA 0.612 4.781 4.170 -0.001 0.000 0.291 199 I C -0.093 176.028 176.117 0.006 0.000 0.992 199 I CA -0.686 60.625 61.300 0.018 0.000 1.154 199 I CB 1.625 39.628 38.000 0.004 0.000 1.315 199 I HN 0.663 nan 8.210 nan 0.000 0.448 200 A N 5.094 127.915 122.820 0.002 0.000 2.409 200 A HA 0.842 5.161 4.320 -0.001 0.000 0.300 200 A C 0.256 177.838 177.584 -0.005 0.000 1.273 200 A CA 0.198 52.234 52.037 -0.002 0.000 0.774 200 A CB 0.671 19.669 19.000 -0.004 0.000 1.144 200 A HN 1.062 nan 8.150 nan 0.000 0.472 201 G N 0.862 109.658 108.800 -0.006 0.000 2.541 201 G HA2 0.093 4.052 3.960 -0.001 0.000 0.208 201 G HA3 0.093 4.052 3.960 -0.001 0.000 0.208 201 G C -0.180 174.714 174.900 -0.010 0.000 1.191 201 G CA -0.088 45.007 45.100 -0.008 0.000 1.217 201 G HN 1.364 nan 8.290 nan 0.000 0.566 202 S N 0.789 116.482 115.700 -0.012 0.000 2.530 202 S HA 0.712 5.182 4.470 -0.001 0.000 0.322 202 S C 0.153 174.739 174.600 -0.023 0.000 1.085 202 S CA 0.208 58.398 58.200 -0.017 0.000 1.096 202 S CB 1.347 64.538 63.200 -0.015 0.000 0.988 202 S HN 1.679 nan 8.310 nan 0.000 0.466 203 G N 1.596 110.376 108.800 -0.033 0.000 2.617 203 G HA2 0.610 4.570 3.960 -0.001 0.000 0.306 203 G HA3 0.610 4.570 3.960 -0.001 0.000 0.306 203 G C -1.059 173.796 174.900 -0.075 0.000 1.360 203 G CA -0.524 44.548 45.100 -0.047 0.000 0.983 203 G HN 0.494 nan 8.290 nan 0.000 0.496 204 T N 1.066 115.567 114.554 -0.089 0.000 2.812 204 T HA 0.496 4.845 4.350 -0.001 0.000 0.282 204 T C -0.555 174.042 174.700 -0.173 0.000 0.990 204 T CA -0.354 61.676 62.100 -0.117 0.000 0.960 204 T CB 1.783 70.600 68.868 -0.084 0.000 0.948 204 T HN 0.338 nan 8.240 nan 0.000 0.438 205 V N 4.694 124.455 119.914 -0.254 0.000 2.350 205 V HA 0.426 4.546 4.120 -0.001 0.000 0.285 205 V C 0.160 176.068 176.094 -0.311 0.000 1.014 205 V CA -0.794 61.291 62.300 -0.358 0.000 0.831 205 V CB 1.213 32.635 31.823 -0.667 0.000 1.000 205 V HN 0.710 nan 8.190 nan 0.000 0.433 206 R N 3.848 124.210 120.500 -0.229 0.000 2.369 206 R HA 0.619 4.958 4.340 -0.001 0.000 0.310 206 R C 0.288 176.491 176.300 -0.161 0.000 1.141 206 R CA -0.110 55.862 56.100 -0.213 0.000 1.116 206 R CB 1.174 31.408 30.300 -0.109 0.000 1.135 206 R HN 0.772 nan 8.270 nan 0.000 0.529 207 A N 2.562 125.252 122.820 -0.218 0.000 2.674 207 A HA 0.201 4.520 4.320 -0.001 0.000 0.286 207 A C 0.268 177.894 177.584 0.070 0.000 0.980 207 A CA -0.418 51.588 52.037 -0.052 0.000 1.028 207 A CB 0.004 18.993 19.000 -0.018 0.000 1.199 207 A HN 0.530 nan 8.150 nan 0.000 0.499 208 F N 0.443 120.450 119.950 0.094 0.000 2.234 208 F HA -0.054 4.473 4.527 -0.001 0.000 0.299 208 F C 1.268 177.139 175.800 0.119 0.000 1.087 208 F CA 1.210 59.293 58.000 0.138 0.000 1.340 208 F CB 0.133 39.199 39.000 0.109 0.000 1.031 208 F HN 0.297 nan 8.300 nan 0.000 0.500 209 D N -1.152 119.402 120.400 0.257 0.000 2.319 209 D HA 0.012 4.651 4.640 -0.001 0.000 0.230 209 D C -0.045 176.305 176.300 0.084 0.000 1.094 209 D CA 0.363 54.444 54.000 0.135 0.000 0.856 209 D CB -0.176 40.702 40.800 0.129 0.000 0.915 209 D HN 0.085 nan 8.370 nan 0.000 0.517 210 C N 1.310 120.683 119.300 0.122 0.000 2.293 210 C HA 0.435 4.895 4.460 -0.001 0.000 0.323 210 C C 0.745 175.827 174.990 0.153 0.000 1.240 210 C CA -0.331 58.743 59.018 0.094 0.000 1.497 210 C CB -0.305 27.495 27.740 0.101 0.000 2.171 210 C HN 0.096 nan 8.230 nan 0.000 0.465 214 E N 0.183 120.407 120.200 0.041 0.000 2.340 214 E HA 0.613 4.962 4.350 -0.001 0.000 0.273 214 E C -1.432 175.186 176.600 0.030 0.000 0.891 214 E CA -0.970 55.440 56.400 0.016 0.000 0.757 214 E CB 3.208 32.911 29.700 0.005 0.000 1.231 214 E HN -0.077 nan 8.360 nan 0.000 0.439 215 L N 1.423 122.659 121.223 0.020 0.000 2.441 215 L HA 0.396 4.736 4.340 -0.001 0.000 0.270 215 L C -1.463 175.433 176.870 0.043 0.000 0.973 215 L CA -0.086 54.791 54.840 0.061 0.000 0.842 215 L CB 1.577 43.682 42.059 0.076 0.000 1.239 215 L HN 0.494 nan 8.230 nan 0.000 0.406 216 E N 4.801 125.031 120.200 0.051 0.000 2.176 216 E HA 0.653 5.002 4.350 -0.001 0.000 0.267 216 E C -1.227 175.426 176.600 0.089 0.000 0.893 216 E CA -0.741 55.682 56.400 0.038 0.000 0.761 216 E CB 1.746 31.445 29.700 -0.002 0.000 1.133 216 E HN 0.768 nan 8.360 nan 0.000 0.409 217 C N 1.152 120.503 119.300 0.085 0.000 2.698 217 C HA 0.660 5.120 4.460 -0.001 0.000 0.309 217 C C -0.923 174.102 174.990 0.058 0.000 1.186 217 C CA -1.162 57.925 59.018 0.114 0.000 1.474 217 C CB 0.839 28.657 27.740 0.129 0.000 2.020 217 C HN 0.689 nan 8.230 nan 0.000 0.474 218 K N 3.032 123.465 120.400 0.054 0.000 2.413 218 K HA 0.716 5.035 4.320 -0.001 0.000 0.257 218 K C -1.236 175.379 176.600 0.025 0.000 0.946 218 K CA -0.363 55.941 56.287 0.028 0.000 0.823 218 K CB 1.930 34.440 32.500 0.017 0.000 1.109 218 K HN 0.718 nan 8.250 nan 0.000 0.427 219 I N 2.105 122.684 120.570 0.014 0.000 2.389 219 I HA 0.368 4.538 4.170 -0.001 0.000 0.288 219 I C -0.440 175.679 176.117 0.003 0.000 0.999 219 I CA -0.804 60.500 61.300 0.007 0.000 1.129 219 I CB 1.920 39.920 38.000 0.000 0.000 1.288 219 I HN 0.657 nan 8.210 nan 0.000 0.444 220 A N 5.115 127.936 122.820 0.001 0.000 2.536 220 A HA 0.829 5.148 4.320 -0.001 0.000 0.329 220 A C 0.341 177.923 177.584 -0.003 0.000 1.321 220 A CA 0.213 52.250 52.037 -0.001 0.000 0.804 220 A CB 0.388 19.387 19.000 -0.001 0.000 1.126 220 A HN 1.055 nan 8.150 nan 0.000 0.480 221 G N 0.512 109.310 108.800 -0.004 0.000 2.214 221 G HA2 0.135 4.095 3.960 -0.001 0.000 0.200 221 G HA3 0.135 4.095 3.960 -0.001 0.000 0.200 221 G C -0.239 174.657 174.900 -0.008 0.000 1.126 221 G CA 0.029 45.126 45.100 -0.006 0.000 1.284 221 G HN 1.254 nan 8.290 nan 0.000 0.493 222 S N 0.502 116.196 115.700 -0.011 0.000 2.605 222 S HA 0.735 5.205 4.470 -0.001 0.000 0.308 222 S C -0.008 174.579 174.600 -0.022 0.000 1.113 222 S CA 0.151 58.342 58.200 -0.015 0.000 1.049 222 S CB 1.526 64.718 63.200 -0.014 0.000 1.001 222 S HN 1.698 nan 8.310 nan 0.000 0.480 223 G N 1.193 109.978 108.800 -0.026 0.000 2.662 223 G HA2 0.588 4.547 3.960 -0.001 0.000 0.302 223 G HA3 0.588 4.547 3.960 -0.001 0.000 0.302 223 G C -1.997 172.872 174.900 -0.051 0.000 1.389 223 G CA -0.453 44.622 45.100 -0.042 0.000 0.998 223 G HN 0.500 nan 8.290 nan 0.000 0.502 224 D N 2.037 122.392 120.400 -0.076 0.000 2.473 224 D HA 0.395 5.035 4.640 -0.001 0.000 0.253 224 D C -0.467 175.751 176.300 -0.137 0.000 1.233 224 D CA -0.287 53.662 54.000 -0.084 0.000 0.908 224 D CB 1.119 41.877 40.800 -0.069 0.000 1.170 224 D HN 0.257 nan 8.370 nan 0.000 0.558 225 I N 2.559 123.045 120.570 -0.140 0.000 2.404 225 I HA 0.325 4.494 4.170 -0.001 0.000 0.293 225 I C 0.111 176.098 176.117 -0.217 0.000 0.992 225 I CA -0.705 60.469 61.300 -0.210 0.000 1.149 225 I CB 1.910 39.794 38.000 -0.194 0.000 1.315 225 I HN 0.145 nan 8.210 nan 0.000 0.446 226 E N 5.145 125.123 120.200 -0.371 0.000 2.210 226 E HA 0.798 5.148 4.350 -0.001 0.000 0.266 226 E C -1.088 175.160 176.600 -0.587 0.000 0.883 226 E CA -0.693 55.310 56.400 -0.661 0.000 0.761 226 E CB 2.712 31.674 29.700 -1.229 0.000 1.156 226 E HN 0.720 nan 8.360 nan 0.000 0.412 227 A N 2.427 125.105 122.820 -0.238 0.000 2.610 227 A HA 0.593 4.912 4.320 -0.001 0.000 0.291 227 A C -2.055 175.786 177.584 0.429 0.000 1.086 227 A CA -0.717 51.378 52.037 0.097 0.000 0.677 227 A CB 1.042 20.087 19.000 0.075 0.000 1.278 227 A HN 0.533 nan 8.150 nan 0.000 0.414 228 F N 1.814 121.928 119.950 0.272 0.000 2.375 228 F HA 0.613 5.140 4.527 -0.001 0.000 0.361 228 F C -0.692 175.209 175.800 0.169 0.000 1.117 228 F CA -0.488 57.663 58.000 0.252 0.000 1.037 228 F CB 1.331 40.457 39.000 0.210 0.000 1.192 228 F HN 0.370 nan 8.300 nan 0.000 0.452 229 V N 7.168 127.048 119.914 -0.057 0.000 2.513 229 V HA 0.278 4.397 4.120 -0.001 0.000 0.299 229 V C 0.445 176.470 176.094 -0.115 0.000 1.035 229 V CA -0.526 61.760 62.300 -0.023 0.000 0.889 229 V CB 1.384 33.142 31.823 -0.108 0.000 0.988 229 V HN 0.716 nan 8.190 nan 0.000 0.440 230 V N 2.618 122.557 119.914 0.042 0.000 2.492 230 V HA 0.025 4.145 4.120 -0.001 0.000 0.241 230 V C 1.414 177.508 176.094 0.001 0.000 1.041 230 V CA 1.331 63.670 62.300 0.063 0.000 1.057 230 V CB -0.197 31.718 31.823 0.152 0.000 0.711 230 V HN 0.903 nan 8.190 nan 0.000 0.468 231 N N -0.711 117.985 118.700 -0.007 0.000 2.672 231 N HA 0.204 4.944 4.740 -0.001 0.000 0.229 231 N C 0.357 175.834 175.510 -0.055 0.000 1.043 231 N CA 0.445 53.483 53.050 -0.021 0.000 0.932 231 N CB 0.656 39.145 38.487 0.004 0.000 1.500 231 N HN 0.371 nan 8.380 nan 0.000 0.445 232 K N 0.489 120.855 120.400 -0.057 0.000 2.426 232 K HA 0.595 4.915 4.320 -0.001 0.000 0.251 232 K C -1.001 175.544 176.600 -0.091 0.000 0.941 232 K CA -0.423 55.821 56.287 -0.071 0.000 0.808 232 K CB 2.874 35.351 32.500 -0.039 0.000 1.265 232 K HN -0.086 nan 8.250 nan 0.000 0.432 233 I N 2.078 122.580 120.570 -0.113 0.000 2.569 233 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 233 I C -1.054 175.025 176.117 -0.064 0.000 1.088 233 I CA -0.817 60.419 61.300 -0.107 0.000 1.047 233 I CB 2.180 40.059 38.000 -0.203 0.000 1.237 233 I HN 0.360 nan 8.210 nan 0.000 0.421 234 K N 4.981 125.362 120.400 -0.032 0.000 2.507 234 K HA 0.806 5.125 4.320 -0.001 0.000 0.252 234 K C -1.224 175.376 176.600 -0.001 0.000 0.943 234 K CA -0.545 55.732 56.287 -0.017 0.000 0.808 234 K CB 2.670 35.163 32.500 -0.012 0.000 1.142 234 K HN 0.665 nan 8.250 nan 0.000 0.426 235 A N 3.201 126.021 122.820 0.000 0.000 2.356 235 A HA 0.493 4.812 4.320 -0.001 0.000 0.310 235 A C -1.134 176.455 177.584 0.008 0.000 1.075 235 A CA -0.696 51.347 52.037 0.010 0.000 0.746 235 A CB 1.005 20.012 19.000 0.011 0.000 1.221 235 A HN 0.725 nan 8.150 nan 0.000 0.443 236 E N 1.913 122.119 120.200 0.010 0.000 2.218 236 E HA 0.536 4.886 4.350 -0.001 0.000 0.263 236 E C -1.375 175.229 176.600 0.007 0.000 0.879 236 E CA -0.293 56.111 56.400 0.007 0.000 0.762 236 E CB 2.148 31.851 29.700 0.005 0.000 1.166 236 E HN 0.608 nan 8.360 nan 0.000 0.415 237 I N 1.837 122.410 120.570 0.005 0.000 2.436 237 I HA 0.475 4.645 4.170 -0.001 0.000 0.289 237 I C -0.465 175.653 176.117 0.002 0.000 1.010 237 I CA -0.815 60.487 61.300 0.003 0.000 1.098 237 I CB 1.903 39.905 38.000 0.004 0.000 1.266 237 I HN 0.485 nan 8.210 nan 0.000 0.434 238 A N 4.978 127.798 122.820 0.001 0.000 2.664 238 A HA 0.834 5.154 4.320 -0.001 0.000 0.338 238 A C 0.334 177.917 177.584 -0.001 0.000 1.280 238 A CA 0.211 52.248 52.037 -0.000 0.000 0.809 238 A CB 0.342 19.341 19.000 -0.001 0.000 1.114 238 A HN 1.084 nan 8.150 nan 0.000 0.479 239 G N 0.402 109.201 108.800 -0.001 0.000 1.954 239 G HA2 0.147 4.107 3.960 -0.001 0.000 0.169 239 G HA3 0.147 4.107 3.960 -0.001 0.000 0.169 239 G C -0.210 174.689 174.900 -0.002 0.000 1.013 239 G CA 0.056 45.155 45.100 -0.002 0.000 1.258 239 G HN 1.205 nan 8.290 nan 0.000 0.442 240 S N 0.246 115.943 115.700 -0.004 0.000 2.521 240 S HA 0.795 5.265 4.470 -0.001 0.000 0.295 240 S C -0.026 174.570 174.600 -0.007 0.000 1.098 240 S CA 0.169 58.366 58.200 -0.004 0.000 0.999 240 S CB 1.641 64.838 63.200 -0.005 0.000 1.034 240 S HN 1.867 nan 8.310 nan 0.000 0.483 241 G N 0.613 109.410 108.800 -0.005 0.000 2.759 241 G HA2 0.578 4.537 3.960 -0.001 0.000 0.297 241 G HA3 0.578 4.537 3.960 -0.001 0.000 0.297 241 G C -1.541 173.356 174.900 -0.004 0.000 1.434 241 G CA -0.483 44.612 45.100 -0.008 0.000 0.980 241 G HN 0.600 nan 8.290 nan 0.000 0.531 242 S N 0.263 115.957 115.700 -0.010 0.000 2.672 242 S HA 0.591 5.061 4.470 -0.001 0.000 0.291 242 S C -0.862 173.736 174.600 -0.004 0.000 1.145 242 S CA -0.493 57.707 58.200 -0.001 0.000 1.013 242 S CB 1.504 64.701 63.200 -0.004 0.000 1.017 242 S HN 0.838 nan 8.310 nan 0.000 0.487 243 V N 6.452 126.383 119.914 0.027 0.000 2.284 243 V HA 0.413 4.533 4.120 -0.001 0.000 0.274 243 V C -0.282 175.882 176.094 0.116 0.000 1.023 243 V CA -0.702 61.627 62.300 0.049 0.000 0.808 243 V CB 0.879 32.740 31.823 0.063 0.000 1.035 243 V HN 0.763 nan 8.190 nan 0.000 0.445 244 K N 5.118 125.570 120.400 0.086 0.000 2.248 244 K HA 0.574 4.893 4.320 -0.001 0.000 0.281 244 K C -0.874 175.884 176.600 0.263 0.000 1.054 244 K CA -0.460 55.907 56.287 0.134 0.000 0.903 244 K CB 1.261 33.853 32.500 0.152 0.000 1.077 244 K HN 0.723 nan 8.250 nan 0.000 0.474 245 Y N -0.080 120.316 120.300 0.160 0.000 2.512 245 Y HA 0.535 5.084 4.550 -0.001 0.000 0.348 245 Y C -0.827 175.128 175.900 0.093 0.000 0.990 245 Y CA -1.330 56.868 58.100 0.163 0.000 1.033 245 Y CB 1.300 39.780 38.460 0.034 0.000 1.259 245 Y HN 0.256 nan 8.280 nan 0.000 0.461 246 K N 2.001 122.534 120.400 0.221 0.000 2.185 246 K HA 0.777 5.096 4.320 -0.001 0.000 0.240 246 K C -0.216 176.133 176.600 -0.418 0.000 0.983 246 K CA -0.510 55.736 56.287 -0.069 0.000 0.873 246 K CB 1.660 34.209 32.500 0.082 0.000 1.118 246 K HN 1.230 nan 8.250 nan 0.000 0.441 247 G N 0.834 109.296 108.800 -0.563 0.000 2.631 247 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.504 247 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.504 247 G C -1.363 173.461 174.900 -0.127 0.000 1.306 247 G CA -0.756 43.944 45.100 -0.668 0.000 0.897 247 G HN 0.611 nan 8.290 nan 0.000 0.520 248 D N 1.537 121.887 120.400 -0.084 0.000 2.886 248 D HA 0.337 4.976 4.640 -0.001 0.000 0.355 248 D C -2.278 174.011 176.300 -0.019 0.000 1.274 248 D CA -0.687 53.321 54.000 0.014 0.000 0.836 248 D CB 1.068 41.880 40.800 0.021 0.000 1.109 248 D HN 0.360 nan 8.370 nan 0.000 0.488 249 P HA 0.051 nan 4.420 nan 0.000 0.268 249 P C 0.623 177.874 177.300 -0.083 0.000 1.204 249 P CA -0.012 63.014 63.100 -0.123 0.000 0.768 249 P CB 1.598 33.141 31.700 -0.263 0.000 0.842 250 Q N 0.582 120.351 119.800 -0.052 0.000 2.391 250 Q HA 0.044 4.384 4.340 -0.001 0.000 0.211 250 Q C 0.115 176.094 176.000 -0.036 0.000 0.908 250 Q CA 0.869 56.655 55.803 -0.028 0.000 0.920 250 Q CB 0.140 28.871 28.738 -0.011 0.000 1.056 250 Q HN 0.517 nan 8.270 nan 0.000 0.523 251 D N 0.795 121.164 120.400 -0.052 0.000 2.454 251 D HA 0.343 4.983 4.640 -0.001 0.000 0.225 251 D C -0.921 175.336 176.300 -0.071 0.000 1.081 251 D CA -0.231 53.741 54.000 -0.047 0.000 0.864 251 D CB 0.090 40.869 40.800 -0.036 0.000 1.040 251 D HN -0.024 nan 8.370 nan 0.000 0.517 252 I N 3.047 123.580 120.570 -0.062 0.000 2.447 252 I HA 0.284 4.454 4.170 -0.001 0.000 0.287 252 I C -0.241 175.854 176.117 -0.036 0.000 1.023 252 I CA -0.694 60.563 61.300 -0.072 0.000 1.083 252 I CB 1.878 39.826 38.000 -0.086 0.000 1.245 252 I HN 0.136 nan 8.210 nan 0.000 0.434 253 Q N 6.368 126.149 119.800 -0.032 0.000 2.347 253 Q HA 0.602 4.941 4.340 -0.001 0.000 0.271 253 Q C -1.310 174.684 176.000 -0.010 0.000 1.064 253 Q CA -1.091 54.703 55.803 -0.016 0.000 0.800 253 Q CB 3.510 32.239 28.738 -0.015 0.000 1.304 253 Q HN 0.584 nan 8.270 nan 0.000 0.438 254 K N 0.372 120.770 120.400 -0.003 0.000 2.508 254 K HA 0.675 4.994 4.320 -0.001 0.000 0.260 254 K C -1.483 175.119 176.600 0.002 0.000 0.949 254 K CA -1.110 55.178 56.287 0.002 0.000 0.834 254 K CB 2.581 35.086 32.500 0.008 0.000 1.365 254 K HN 0.299 nan 8.250 nan 0.000 0.437 255 K N 2.214 122.616 120.400 0.003 0.000 2.541 255 K HA 0.434 4.753 4.320 -0.001 0.000 0.250 255 K C -1.544 175.058 176.600 0.003 0.000 0.950 255 K CA -0.710 55.578 56.287 0.002 0.000 0.805 255 K CB 1.961 34.461 32.500 0.001 0.000 1.166 255 K HN 0.556 nan 8.250 nan 0.000 0.430 259 S N -0.044 115.657 115.700 0.002 0.000 2.594 259 S HA 0.747 5.217 4.470 -0.001 0.000 0.296 259 S C -0.294 174.309 174.600 0.004 0.000 1.124 259 S CA 0.024 58.226 58.200 0.003 0.000 1.011 259 S CB 1.579 64.780 63.200 0.002 0.000 1.016 259 S HN 1.401 nan 8.310 nan 0.000 0.485 260 G N 0.910 109.714 108.800 0.006 0.000 2.682 260 G HA2 0.722 4.682 3.960 -0.001 0.000 0.300 260 G HA3 0.722 4.682 3.960 -0.001 0.000 0.300 260 G C -1.377 173.532 174.900 0.015 0.000 1.391 260 G CA -0.754 44.352 45.100 0.010 0.000 0.990 260 G HN 0.802 nan 8.290 nan 0.000 0.501 261 K N 1.744 122.156 120.400 0.019 0.000 2.637 261 K HA 0.671 4.990 4.320 -0.001 0.000 0.248 261 K C -0.892 175.734 176.600 0.045 0.000 0.971 261 K CA -0.621 55.682 56.287 0.027 0.000 0.858 261 K CB 1.067 33.578 32.500 0.019 0.000 1.170 261 K HN 0.640 nan 8.250 nan 0.000 0.443 262 I N 3.898 124.508 120.570 0.066 0.000 2.347 262 I HA 0.251 4.420 4.170 -0.001 0.000 0.283 262 I C 0.289 176.498 176.117 0.153 0.000 1.058 262 I CA -0.632 60.742 61.300 0.123 0.000 1.202 262 I CB 1.107 39.180 38.000 0.121 0.000 1.386 262 I HN 0.848 nan 8.210 nan 0.000 0.475 263 E N 5.811 126.070 120.200 0.098 0.000 2.320 263 E HA 0.491 4.840 4.350 -0.001 0.000 0.264 263 E C -1.017 175.382 176.600 -0.334 0.000 0.923 263 E CA -1.257 55.127 56.400 -0.028 0.000 0.796 263 E CB 2.417 32.094 29.700 -0.040 0.000 1.262 263 E HN 0.274 nan 8.360 nan 0.000 0.428 264 K N 1.925 122.019 120.400 -0.509 0.000 2.263 264 K HA 0.284 4.604 4.320 -0.001 0.000 0.272 264 K C -0.458 175.896 176.600 -0.409 0.000 1.033 264 K CA -0.652 55.108 56.287 -0.878 0.000 0.884 264 K CB 1.130 33.209 32.500 -0.703 0.000 1.107 264 K HN 0.519 nan 8.250 nan 0.000 0.460 265 V N 0.154 119.864 119.914 -0.339 0.000 2.975 265 V HA 0.715 4.835 4.120 -0.001 0.000 0.318 265 V C -0.400 175.577 176.094 -0.195 0.000 1.077 265 V CA -0.369 61.817 62.300 -0.190 0.000 1.000 265 V CB 1.432 33.192 31.823 -0.104 0.000 1.066 265 V HN 1.045 nan 8.190 nan 0.000 0.452 266 E N 0.000 120.108 120.200 -0.154 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 266 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 266 E CB 0.000 29.637 29.700 -0.104 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440