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 2wli_1_B DATA FIRST_RESID 23 DATA SEQUENCE ITRLGXXXXX XLDDHYHDLL TVSWPVFITL ITGLYLVTNA LFALAYLACG DATA SEQUENCE DVIENARPGS FTDAFFFSVQ TMATIGYGKL IPIGPLANTL VTLEALCGML DATA SEQUENCE GLAVAASLIY ARFTRPTAGV LFSSRMVISD FEGKPTLMMR LANLRIEQII DATA SEQUENCE EADVHLVLVR SEXXXXXXXX RRFHDLTLTR SRSPIFSLSW TVMHPIDHHS DATA SEQUENCE PIYGETDETL RNSHSEFLVL FTGHHEAFAQ NVHARHAYSC DEIIWGGHFV DATA SEQUENCE DVFTTLPDGR RALDLGKFHE IAQHHHH 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.109 176.117 -0.013 0.000 1.063 23 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 23 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 24 T N 5.150 119.697 114.554 -0.012 0.000 2.738 24 T HA 0.276 4.627 4.350 0.002 0.000 0.294 24 T C 0.146 174.838 174.700 -0.013 0.000 0.914 24 T CA -0.314 61.779 62.100 -0.011 0.000 1.052 24 T CB -0.163 68.699 68.868 -0.010 0.000 0.897 24 T HN 0.310 nan 8.240 nan 0.000 0.522 25 R N 3.316 123.808 120.500 -0.014 0.000 2.242 25 R HA 0.270 4.611 4.340 0.002 0.000 0.334 25 R C -0.307 175.984 176.300 -0.016 0.000 1.071 25 R CA -0.308 55.782 56.100 -0.017 0.000 0.922 25 R CB 0.223 30.511 30.300 -0.019 0.000 1.023 25 R HN 0.557 nan 8.270 nan 0.000 0.458 26 L N 3.485 124.698 121.223 -0.015 0.000 2.288 26 L HA 0.545 4.886 4.340 0.002 0.000 0.283 26 L C 0.702 177.562 176.870 -0.016 0.000 1.072 26 L CA -0.301 54.531 54.840 -0.014 0.000 0.862 26 L CB 0.938 42.989 42.059 -0.012 0.000 1.245 26 L HN 0.855 nan 8.230 nan 0.000 0.432 35 D N -0.829 119.625 120.400 0.090 0.000 2.234 35 D HA 0.047 4.688 4.640 0.002 0.000 0.205 35 D C 0.358 176.681 176.300 0.038 0.000 0.962 35 D CA 1.350 55.389 54.000 0.065 0.000 0.855 35 D CB 0.032 40.848 40.800 0.028 0.000 0.951 35 D HN 0.527 nan 8.370 nan 0.000 0.500 36 D N -1.336 119.081 120.400 0.028 0.000 2.879 36 D HA 0.133 4.774 4.640 0.002 0.000 0.351 36 D C 0.953 177.250 176.300 -0.006 0.000 1.239 36 D CA -0.359 53.614 54.000 -0.045 0.000 0.771 36 D CB -0.396 40.360 40.800 -0.072 0.000 1.176 36 D HN 0.625 nan 8.370 nan 0.000 0.496 37 H N -0.821 118.321 119.070 0.120 0.000 2.299 37 H HA -0.133 4.424 4.556 0.002 0.000 0.302 37 H C 1.731 177.153 175.328 0.157 0.000 1.078 37 H CA 1.437 57.559 56.048 0.124 0.000 1.323 37 H CB -0.714 29.113 29.762 0.108 0.000 1.381 37 H HN 0.244 nan 8.280 nan 0.000 0.498 38 Y N 1.592 121.796 120.300 -0.160 0.000 2.165 38 Y HA -0.309 4.242 4.550 0.002 0.000 0.286 38 Y C 3.085 179.011 175.900 0.043 0.000 1.155 38 Y CA 2.127 60.265 58.100 0.063 0.000 1.164 38 Y CB -0.622 37.837 38.460 -0.002 0.000 0.978 38 Y HN 0.510 nan 8.280 nan 0.000 0.513 39 H N 0.153 119.203 119.070 -0.033 0.000 2.267 39 H HA -0.170 4.387 4.556 0.002 0.000 0.297 39 H C 1.492 176.754 175.328 -0.110 0.000 1.080 39 H CA 2.224 58.221 56.048 -0.084 0.000 1.278 39 H CB -0.435 29.305 29.762 -0.037 0.000 1.365 39 H HN 0.351 nan 8.280 nan 0.000 0.489 40 D N 0.947 121.400 120.400 0.088 0.000 2.123 40 D HA -0.138 4.503 4.640 0.002 0.000 0.196 40 D C 2.737 178.990 176.300 -0.078 0.000 0.992 40 D CA 0.860 54.870 54.000 0.018 0.000 0.833 40 D CB -0.493 40.389 40.800 0.137 0.000 0.954 40 D HN 0.380 nan 8.370 nan 0.000 0.455 41 L N -0.134 121.066 121.223 -0.037 0.000 2.012 41 L HA -0.208 4.133 4.340 0.002 0.000 0.210 41 L C 2.311 179.097 176.870 -0.140 0.000 1.073 41 L CA 0.701 55.548 54.840 0.012 0.000 0.748 41 L CB -0.290 41.809 42.059 0.067 0.000 0.891 41 L HN 0.058 nan 8.230 nan 0.000 0.431 42 L N -1.029 119.981 121.223 -0.355 0.000 2.072 42 L HA -0.126 4.215 4.340 0.002 0.000 0.205 42 L C 2.576 179.184 176.870 -0.437 0.000 1.079 42 L CA 1.825 56.389 54.840 -0.460 0.000 0.752 42 L CB -1.141 40.619 42.059 -0.499 0.000 0.906 42 L HN 0.185 nan 8.230 nan 0.000 0.436 43 T N -0.333 113.956 114.554 -0.441 0.000 2.737 43 T HA -0.050 4.301 4.350 0.002 0.000 0.265 43 T C 0.898 175.441 174.700 -0.262 0.000 1.038 43 T CA 0.850 62.716 62.100 -0.389 0.000 1.144 43 T CB -0.551 68.013 68.868 -0.507 0.000 0.866 43 T HN 0.215 nan 8.240 nan 0.000 0.434 44 V N 2.558 122.357 119.914 -0.191 0.000 2.953 44 V HA 0.194 4.315 4.120 0.002 0.000 0.304 44 V C 0.703 176.716 176.094 -0.136 0.000 1.138 44 V CA -1.230 61.010 62.300 -0.100 0.000 1.266 44 V CB -0.288 31.528 31.823 -0.011 0.000 0.923 44 V HN 0.514 nan 8.190 nan 0.000 0.505 45 S N 2.670 118.336 115.700 -0.057 0.000 2.569 45 S HA 0.042 4.513 4.470 0.002 0.000 0.274 45 S C 0.494 175.108 174.600 0.023 0.000 1.353 45 S CA 0.475 58.661 58.200 -0.024 0.000 1.023 45 S CB -0.094 63.138 63.200 0.052 0.000 0.876 45 S HN 0.888 nan 8.310 nan 0.000 0.540 46 W N 1.468 122.798 121.300 0.050 0.000 2.333 46 W HA 0.041 4.702 4.660 0.002 0.000 0.316 46 W C -0.832 175.773 176.519 0.144 0.000 1.215 46 W CA 1.464 58.859 57.345 0.085 0.000 1.278 46 W CB -1.723 27.769 29.460 0.053 0.000 1.154 46 W HN 0.614 nan 8.180 nan 0.000 0.486 47 P HA -0.215 nan 4.420 nan 0.000 0.215 47 P C 1.719 179.131 177.300 0.185 0.000 1.157 47 P CA 1.858 65.091 63.100 0.222 0.000 0.874 47 P CB -0.296 31.495 31.700 0.153 0.000 0.790 48 V N -1.181 118.826 119.914 0.154 0.000 2.343 48 V HA -0.250 3.872 4.120 0.002 0.000 0.247 48 V C 2.194 178.361 176.094 0.121 0.000 1.051 48 V CA 1.737 64.103 62.300 0.109 0.000 1.036 48 V CB -1.201 30.668 31.823 0.075 0.000 0.654 48 V HN 0.009 nan 8.190 nan 0.000 0.451 49 F N 0.528 120.485 119.950 0.013 0.000 2.069 49 F HA -0.222 4.306 4.527 0.002 0.000 0.298 49 F C 2.141 177.978 175.800 0.062 0.000 1.113 49 F CA 1.974 59.971 58.000 -0.005 0.000 1.214 49 F CB -0.247 38.692 39.000 -0.101 0.000 0.978 49 F HN 0.065 nan 8.300 nan 0.000 0.474 50 I N -0.286 120.431 120.570 0.245 0.000 2.335 50 I HA -0.332 3.839 4.170 0.002 0.000 0.251 50 I C 2.103 178.228 176.117 0.013 0.000 1.129 50 I CA 1.687 63.066 61.300 0.132 0.000 1.402 50 I CB -0.789 37.339 38.000 0.213 0.000 1.069 50 I HN 0.248 nan 8.210 nan 0.000 0.424 51 T N 1.157 115.728 114.554 0.029 0.000 2.698 51 T HA -0.102 4.250 4.350 0.002 0.000 0.260 51 T C 1.969 176.654 174.700 -0.025 0.000 1.044 51 T CA 1.014 63.125 62.100 0.018 0.000 1.149 51 T CB -0.488 68.402 68.868 0.037 0.000 0.864 51 T HN 0.222 nan 8.240 nan 0.000 0.419 52 L N 0.335 121.516 121.223 -0.070 0.000 2.137 52 L HA -0.142 4.199 4.340 0.002 0.000 0.213 52 L C 2.423 179.209 176.870 -0.140 0.000 1.085 52 L CA 1.294 56.072 54.840 -0.104 0.000 0.760 52 L CB -0.601 41.372 42.059 -0.142 0.000 0.893 52 L HN 0.312 nan 8.230 nan 0.000 0.434 53 I N -1.298 119.135 120.570 -0.228 0.000 2.339 53 I HA -0.190 3.981 4.170 0.002 0.000 0.245 53 I C 2.426 178.532 176.117 -0.019 0.000 1.096 53 I CA 1.225 62.414 61.300 -0.186 0.000 1.408 53 I CB -0.440 37.373 38.000 -0.312 0.000 1.092 53 I HN 0.215 nan 8.210 nan 0.000 0.423 54 T N 0.680 115.234 114.554 0.000 0.000 2.759 54 T HA -0.131 4.221 4.350 0.002 0.000 0.269 54 T C 1.916 176.714 174.700 0.164 0.000 1.042 54 T CA 1.443 63.602 62.100 0.099 0.000 1.140 54 T CB -0.803 68.112 68.868 0.079 0.000 0.864 54 T HN 0.551 nan 8.240 nan 0.000 0.455 55 G N 1.675 110.529 108.800 0.089 0.000 2.453 55 G HA2 -0.161 3.800 3.960 0.002 0.000 0.215 55 G HA3 -0.161 3.800 3.960 0.002 0.000 0.215 55 G C 1.515 176.474 174.900 0.098 0.000 1.201 55 G CA 0.927 46.078 45.100 0.085 0.000 0.784 55 G HN 0.453 nan 8.290 nan 0.000 0.545 56 L N -0.693 120.575 121.223 0.074 0.000 2.079 56 L HA -0.066 4.275 4.340 0.002 0.000 0.210 56 L C 2.513 179.463 176.870 0.133 0.000 1.081 56 L CA 2.042 56.927 54.840 0.076 0.000 0.752 56 L CB -0.586 41.497 42.059 0.040 0.000 0.896 56 L HN 0.365 nan 8.230 nan 0.000 0.433 57 Y N -0.364 119.958 120.300 0.037 0.000 2.109 57 Y HA -0.220 4.331 4.550 0.002 0.000 0.285 57 Y C 2.238 178.200 175.900 0.104 0.000 1.131 57 Y CA 2.086 60.218 58.100 0.054 0.000 1.121 57 Y CB -0.442 38.040 38.460 0.036 0.000 0.987 57 Y HN 0.132 nan 8.280 nan 0.000 0.495 58 L N -0.705 120.632 121.223 0.191 0.000 2.021 58 L HA -0.324 4.017 4.340 0.002 0.000 0.215 58 L C 2.382 179.382 176.870 0.217 0.000 1.074 58 L CA 1.706 56.679 54.840 0.222 0.000 0.760 58 L CB -1.073 41.159 42.059 0.287 0.000 0.889 58 L HN 0.196 nan 8.230 nan 0.000 0.433 59 V N -0.008 119.995 119.914 0.148 0.000 2.287 59 V HA -0.322 3.799 4.120 0.002 0.000 0.248 59 V C 2.746 178.904 176.094 0.107 0.000 1.053 59 V CA 2.515 64.889 62.300 0.123 0.000 1.027 59 V CB -1.101 30.765 31.823 0.072 0.000 0.646 59 V HN 0.725 nan 8.190 nan 0.000 0.447 60 T N -1.917 112.676 114.554 0.065 0.000 2.821 60 T HA -0.210 4.142 4.350 0.002 0.000 0.267 60 T C 1.594 176.379 174.700 0.142 0.000 1.046 60 T CA 1.943 64.087 62.100 0.072 0.000 1.139 60 T CB -0.775 68.156 68.868 0.105 0.000 0.871 60 T HN 0.524 nan 8.240 nan 0.000 0.454 61 N N 1.670 120.370 118.700 0.000 0.000 2.223 61 N HA 0.118 4.859 4.740 0.002 0.000 0.185 61 N C 2.129 177.703 175.510 0.106 0.000 1.016 61 N CA 0.995 53.968 53.050 -0.128 0.000 0.863 61 N CB -0.323 37.707 38.487 -0.762 0.000 0.983 61 N HN 0.589 nan 8.380 nan 0.000 0.429 62 A N 0.383 123.420 122.820 0.361 0.000 1.968 62 A HA -0.014 4.307 4.320 0.002 0.000 0.217 62 A C 2.018 179.810 177.584 0.348 0.000 1.169 62 A CA 0.836 53.214 52.037 0.567 0.000 0.638 62 A CB -0.421 18.860 19.000 0.468 0.000 0.812 62 A HN 0.180 nan 8.150 nan 0.000 0.446 63 L N -2.321 118.990 121.223 0.147 0.000 2.072 63 L HA -0.060 4.282 4.340 0.002 0.000 0.205 63 L C 2.295 179.114 176.870 -0.086 0.000 1.079 63 L CA 0.911 55.740 54.840 -0.017 0.000 0.752 63 L CB -0.481 41.482 42.059 -0.161 0.000 0.906 63 L HN 0.324 nan 8.230 nan 0.000 0.436 64 F N 0.200 120.152 119.950 0.004 0.000 2.293 64 F HA -0.135 4.393 4.527 0.002 0.000 0.300 64 F C 2.511 178.330 175.800 0.031 0.000 1.086 64 F CA 1.021 58.977 58.000 -0.074 0.000 1.375 64 F CB -0.620 38.366 39.000 -0.023 0.000 1.045 64 F HN 0.000 nan 8.300 nan 0.000 0.516 65 A N -0.183 122.835 122.820 0.331 0.000 1.930 65 A HA -0.088 4.233 4.320 0.002 0.000 0.217 65 A C 2.189 179.931 177.584 0.262 0.000 1.175 65 A CA 1.134 53.350 52.037 0.298 0.000 0.627 65 A CB -0.922 18.083 19.000 0.009 0.000 0.815 65 A HN 0.373 nan 8.150 nan 0.000 0.443 66 L N -0.970 120.394 121.223 0.236 0.000 2.291 66 L HA -0.108 4.233 4.340 0.002 0.000 0.214 66 L C 2.952 179.856 176.870 0.057 0.000 1.120 66 L CA 0.671 55.610 54.840 0.165 0.000 0.799 66 L CB -0.467 41.666 42.059 0.124 0.000 0.925 66 L HN 0.463 nan 8.230 nan 0.000 0.446 67 A N -0.266 122.540 122.820 -0.023 0.000 1.840 67 A HA -0.198 4.123 4.320 0.002 0.000 0.214 67 A C 1.984 179.527 177.584 -0.069 0.000 1.198 67 A CA 1.185 53.150 52.037 -0.120 0.000 0.608 67 A CB -0.841 17.997 19.000 -0.271 0.000 0.839 67 A HN 0.284 nan 8.150 nan 0.000 0.443 68 Y N -0.360 120.002 120.300 0.104 0.000 2.165 68 Y HA -0.188 4.363 4.550 0.002 0.000 0.286 68 Y C 2.201 178.109 175.900 0.013 0.000 1.155 68 Y CA 1.220 59.351 58.100 0.050 0.000 1.164 68 Y CB -0.735 37.740 38.460 0.025 0.000 0.978 68 Y HN 0.189 nan 8.280 nan 0.000 0.513 69 L N -0.306 121.027 121.223 0.183 0.000 2.079 69 L HA -0.161 4.180 4.340 0.002 0.000 0.210 69 L C 2.365 179.280 176.870 0.075 0.000 1.081 69 L CA 1.800 56.708 54.840 0.115 0.000 0.752 69 L CB -1.390 40.751 42.059 0.136 0.000 0.896 69 L HN 0.212 nan 8.230 nan 0.000 0.433 70 A N -2.638 120.217 122.820 0.060 0.000 2.239 70 A HA -0.098 4.223 4.320 0.002 0.000 0.209 70 A C 2.040 179.639 177.584 0.026 0.000 1.171 70 A CA 0.994 53.049 52.037 0.031 0.000 0.768 70 A CB -0.856 18.150 19.000 0.009 0.000 0.790 70 A HN 0.534 nan 8.150 nan 0.000 0.478 71 C N -1.379 117.945 119.300 0.040 0.000 2.906 71 C HA 0.541 5.002 4.460 0.002 0.000 0.274 71 C C 1.573 176.581 174.990 0.030 0.000 1.257 71 C CA 0.051 59.090 59.018 0.035 0.000 1.695 71 C CB -1.349 26.422 27.740 0.053 0.000 1.958 71 C HN 1.039 nan 8.230 nan 0.000 0.619 72 G N 1.181 109.999 108.800 0.031 0.000 2.587 72 G HA2 -0.137 3.824 3.960 0.002 0.000 0.212 72 G HA3 -0.137 3.824 3.960 0.002 0.000 0.212 72 G C -1.141 173.769 174.900 0.016 0.000 1.327 72 G CA -0.478 44.635 45.100 0.021 0.000 0.898 72 G HN 0.221 nan 8.290 nan 0.000 0.551 73 D N 1.569 121.971 120.400 0.003 0.000 2.598 73 D HA 0.232 4.873 4.640 0.002 0.000 0.231 73 D C 1.896 178.178 176.300 -0.031 0.000 1.127 73 D CA 0.747 54.737 54.000 -0.016 0.000 1.126 73 D CB 0.152 40.943 40.800 -0.015 0.000 1.124 73 D HN 0.900 nan 8.370 nan 0.000 0.485 74 V N -1.358 118.535 119.914 -0.035 0.000 3.608 74 V HA 0.183 4.305 4.120 0.002 0.000 0.269 74 V C 0.891 176.897 176.094 -0.147 0.000 1.245 74 V CA 0.039 62.312 62.300 -0.044 0.000 1.138 74 V CB -0.492 31.346 31.823 0.025 0.000 0.841 74 V HN 0.083 nan 8.190 nan 0.000 0.451 75 I N 0.921 121.349 120.570 -0.235 0.000 2.412 75 I HA 0.442 4.613 4.170 0.002 0.000 0.296 75 I C 0.158 176.136 176.117 -0.231 0.000 0.987 75 I CA -0.321 60.733 61.300 -0.411 0.000 1.180 75 I CB 1.850 39.420 38.000 -0.715 0.000 1.340 75 I HN 0.101 nan 8.210 nan 0.000 0.455 76 E N 4.950 125.038 120.200 -0.186 0.000 2.313 76 E HA 0.200 4.551 4.350 0.002 0.000 0.272 76 E C -0.119 176.441 176.600 -0.067 0.000 1.038 76 E CA -0.260 56.086 56.400 -0.090 0.000 0.863 76 E CB 0.523 30.193 29.700 -0.050 0.000 1.060 76 E HN 0.608 nan 8.360 nan 0.000 0.402 77 N N 0.296 118.974 118.700 -0.037 0.000 2.741 77 N HA -0.215 4.526 4.740 0.002 0.000 0.251 77 N C -1.377 174.127 175.510 -0.011 0.000 1.112 77 N CA 1.166 54.208 53.050 -0.015 0.000 0.750 77 N CB -1.299 37.190 38.487 0.002 0.000 1.119 77 N HN 0.448 nan 8.380 nan 0.000 0.561 78 A N 0.299 123.096 122.820 -0.037 0.000 2.330 78 A HA 0.649 4.970 4.320 0.002 0.000 0.327 78 A C 0.439 178.014 177.584 -0.014 0.000 1.155 78 A CA -0.604 51.418 52.037 -0.025 0.000 0.803 78 A CB 1.100 20.052 19.000 -0.081 0.000 1.208 78 A HN 0.208 nan 8.150 nan 0.000 0.477 79 R N 1.964 122.471 120.500 0.012 0.000 2.570 79 R HA 0.245 4.586 4.340 0.002 0.000 0.277 79 R C -2.423 173.885 176.300 0.014 0.000 1.039 79 R CA -1.097 55.013 56.100 0.017 0.000 1.065 79 R CB -0.055 30.264 30.300 0.032 0.000 0.964 79 R HN 0.437 nan 8.270 nan 0.000 0.428 80 P HA -0.047 nan 4.420 nan 0.000 0.263 80 P C 0.682 177.998 177.300 0.028 0.000 1.195 80 P CA 0.923 64.031 63.100 0.013 0.000 0.762 80 P CB 0.684 32.390 31.700 0.011 0.000 0.799 81 G N 2.529 111.350 108.800 0.035 0.000 2.304 81 G HA2 -0.315 3.646 3.960 0.002 0.000 0.252 81 G HA3 -0.315 3.646 3.960 0.002 0.000 0.252 81 G C 0.662 175.612 174.900 0.083 0.000 1.014 81 G CA 0.319 45.452 45.100 0.055 0.000 0.619 81 G HN 0.763 nan 8.290 nan 0.000 0.525 82 S N 0.666 116.410 115.700 0.074 0.000 2.589 82 S HA 0.309 4.780 4.470 0.002 0.000 0.306 82 S C 1.230 175.905 174.600 0.124 0.000 1.221 82 S CA 0.575 58.834 58.200 0.099 0.000 1.159 82 S CB -0.302 62.942 63.200 0.074 0.000 0.990 82 S HN 0.962 nan 8.310 nan 0.000 0.514 83 F N 5.112 125.080 119.950 0.029 0.000 2.134 83 F HA -0.098 4.430 4.527 0.002 0.000 0.299 83 F C 2.335 178.159 175.800 0.040 0.000 1.097 83 F CA 2.050 60.073 58.000 0.039 0.000 1.264 83 F CB -0.904 38.100 39.000 0.007 0.000 1.001 83 F HN 0.691 nan 8.300 nan 0.000 0.479 84 T N -2.426 112.130 114.554 0.002 0.000 2.962 84 T HA -0.160 4.192 4.350 0.002 0.000 0.270 84 T C 1.542 176.163 174.700 -0.131 0.000 1.088 84 T CA 1.308 63.298 62.100 -0.183 0.000 1.127 84 T CB -0.528 68.360 68.868 0.033 0.000 0.883 84 T HN 0.273 nan 8.240 nan 0.000 0.493 85 D N 1.485 121.889 120.400 0.008 0.000 2.194 85 D HA 0.167 4.809 4.640 0.002 0.000 0.204 85 D C 2.286 178.618 176.300 0.054 0.000 0.964 85 D CA 1.063 55.122 54.000 0.098 0.000 0.846 85 D CB -0.184 40.656 40.800 0.067 0.000 0.962 85 D HN 0.552 nan 8.370 nan 0.000 0.490 86 A N -0.281 122.503 122.820 -0.059 0.000 2.030 86 A HA -0.010 4.311 4.320 0.002 0.000 0.215 86 A C 1.915 179.488 177.584 -0.018 0.000 1.164 86 A CA 0.130 52.153 52.037 -0.024 0.000 0.697 86 A CB -0.585 18.418 19.000 0.004 0.000 0.827 86 A HN 0.160 nan 8.150 nan 0.000 0.457 87 F N 0.109 119.780 119.950 -0.466 0.000 2.051 87 F HA -0.166 4.362 4.527 0.002 0.000 0.296 87 F C 1.901 177.548 175.800 -0.255 0.000 1.122 87 F CA 2.003 59.687 58.000 -0.527 0.000 1.201 87 F CB -0.417 38.016 39.000 -0.945 0.000 0.978 87 F HN 0.237 nan 8.300 nan 0.000 0.472 88 F N -0.374 119.634 119.950 0.097 0.000 2.161 88 F HA -0.184 4.344 4.527 0.002 0.000 0.300 88 F C 2.285 178.075 175.800 -0.017 0.000 1.089 88 F CA 1.379 59.413 58.000 0.056 0.000 1.282 88 F CB -1.646 37.428 39.000 0.124 0.000 1.010 88 F HN 0.115 nan 8.300 nan 0.000 0.485 89 F N 0.508 120.480 119.950 0.038 0.000 2.046 89 F HA -0.267 4.261 4.527 0.002 0.000 0.297 89 F C 2.796 178.480 175.800 -0.194 0.000 1.123 89 F CA 1.944 59.887 58.000 -0.094 0.000 1.199 89 F CB -1.000 37.890 39.000 -0.184 0.000 0.972 89 F HN -0.043 nan 8.300 nan 0.000 0.474 90 S N -0.120 115.460 115.700 -0.200 0.000 2.374 90 S HA -0.197 4.274 4.470 0.002 0.000 0.227 90 S C 2.113 176.476 174.600 -0.396 0.000 1.037 90 S CA 1.708 59.745 58.200 -0.271 0.000 1.024 90 S CB -0.982 62.239 63.200 0.035 0.000 0.861 90 S HN 0.278 nan 8.310 nan 0.000 0.456 91 V N 3.212 122.885 119.914 -0.401 0.000 2.231 91 V HA -0.254 3.867 4.120 0.002 0.000 0.248 91 V C 2.636 178.600 176.094 -0.217 0.000 1.054 91 V CA 2.429 64.542 62.300 -0.313 0.000 1.015 91 V CB -0.978 30.736 31.823 -0.181 0.000 0.638 91 V HN 0.829 nan 8.190 nan 0.000 0.444 92 Q N -1.164 118.502 119.800 -0.223 0.000 2.515 92 Q HA -0.085 4.256 4.340 0.002 0.000 0.212 92 Q C 1.594 177.376 176.000 -0.365 0.000 0.970 92 Q CA 1.421 57.070 55.803 -0.256 0.000 0.941 92 Q CB -0.244 28.364 28.738 -0.216 0.000 0.998 92 Q HN 0.585 nan 8.270 nan 0.000 0.518 93 T N 0.512 114.790 114.554 -0.460 0.000 2.980 93 T HA 0.077 4.428 4.350 0.002 0.000 0.239 93 T C 1.636 176.142 174.700 -0.323 0.000 1.011 93 T CA 0.302 62.113 62.100 -0.482 0.000 1.171 93 T CB -0.063 68.384 68.868 -0.702 0.000 0.873 93 T HN 0.194 nan 8.240 nan 0.000 0.431 94 M N 1.333 120.742 119.600 -0.318 0.000 2.108 94 M HA -0.076 4.406 4.480 0.002 0.000 0.261 94 M C 2.184 178.409 176.300 -0.125 0.000 1.066 94 M CA 1.603 56.766 55.300 -0.230 0.000 1.107 94 M CB -0.286 32.175 32.600 -0.232 0.000 1.356 94 M HN 0.291 nan 8.290 nan 0.000 0.406 95 A N -0.292 122.462 122.820 -0.109 0.000 2.238 95 A HA 0.006 4.327 4.320 0.002 0.000 0.208 95 A C 1.133 178.646 177.584 -0.118 0.000 1.177 95 A CA 1.337 53.337 52.037 -0.062 0.000 0.804 95 A CB -1.018 17.974 19.000 -0.014 0.000 0.823 95 A HN 0.763 nan 8.150 nan 0.000 0.482 96 T N -2.695 111.761 114.554 -0.164 0.000 4.093 96 T HA -0.275 4.076 4.350 0.002 0.000 0.334 96 T C 0.879 175.458 174.700 -0.201 0.000 0.773 96 T CA 1.491 63.488 62.100 -0.172 0.000 1.900 96 T CB -2.877 65.917 68.868 -0.123 0.000 1.911 96 T HN 0.543 nan 8.240 nan 0.000 0.844 97 I N 0.856 121.267 120.570 -0.264 0.000 2.179 97 I HA 0.174 4.345 4.170 0.002 0.000 0.242 97 I C 2.583 178.442 176.117 -0.430 0.000 1.088 97 I CA 1.174 62.247 61.300 -0.378 0.000 1.357 97 I CB -0.991 36.684 38.000 -0.541 0.000 1.051 97 I HN 0.814 nan 8.210 nan 0.000 0.409 98 G N -0.145 108.420 108.800 -0.393 0.000 2.176 98 G HA2 -0.310 3.651 3.960 0.002 0.000 0.252 98 G HA3 -0.310 3.651 3.960 0.002 0.000 0.252 98 G C 0.510 175.325 174.900 -0.141 0.000 1.024 98 G CA 0.362 45.318 45.100 -0.240 0.000 0.755 98 G HN 0.436 nan 8.290 nan 0.000 0.507 99 Y N -0.536 119.735 120.300 -0.048 0.000 2.096 99 Y HA -0.054 4.497 4.550 0.002 0.000 0.276 99 Y C 2.838 178.728 175.900 -0.017 0.000 1.209 99 Y CA 2.023 60.105 58.100 -0.030 0.000 1.137 99 Y CB -0.082 38.362 38.460 -0.026 0.000 0.956 99 Y HN 1.210 nan 8.280 nan 0.000 0.506 100 G N -1.755 107.138 108.800 0.154 0.000 2.278 100 G HA2 -0.276 3.686 3.960 0.002 0.000 0.210 100 G HA3 -0.276 3.686 3.960 0.002 0.000 0.210 100 G C 1.183 176.142 174.900 0.098 0.000 1.000 100 G CA 0.312 45.471 45.100 0.098 0.000 0.635 100 G HN 0.174 nan 8.290 nan 0.000 0.495 101 K N 0.020 120.486 120.400 0.110 0.000 2.020 101 K HA -0.008 4.313 4.320 0.002 0.000 0.212 101 K C 0.783 177.433 176.600 0.083 0.000 1.050 101 K CA 1.238 57.568 56.287 0.072 0.000 0.929 101 K CB -0.414 32.115 32.500 0.049 0.000 0.714 101 K HN 0.447 nan 8.250 nan 0.000 0.443 102 L N 2.405 123.712 121.223 0.142 0.000 2.272 102 L HA 0.374 4.716 4.340 0.002 0.000 0.284 102 L C 0.193 177.211 176.870 0.246 0.000 1.045 102 L CA -0.239 54.693 54.840 0.154 0.000 0.842 102 L CB 0.432 42.624 42.059 0.221 0.000 1.224 102 L HN 0.039 nan 8.230 nan 0.000 0.430 103 I N 0.766 121.405 120.570 0.114 0.000 2.676 103 I HA 0.740 4.911 4.170 0.002 0.000 0.309 103 I C -2.289 173.840 176.117 0.021 0.000 0.990 103 I CA -2.438 58.950 61.300 0.146 0.000 1.168 103 I CB 1.284 39.329 38.000 0.075 0.000 1.343 103 I HN 0.267 nan 8.210 nan 0.000 0.482 104 P HA 0.393 nan 4.420 nan 0.000 0.274 104 P C -0.872 176.418 177.300 -0.016 0.000 1.237 104 P CA -0.102 62.987 63.100 -0.018 0.000 0.793 104 P CB 0.802 32.576 31.700 0.122 0.000 0.977 105 I N 0.257 120.810 120.570 -0.028 0.000 2.466 105 I HA 0.593 4.764 4.170 0.002 0.000 0.289 105 I C 0.842 176.968 176.117 0.014 0.000 1.026 105 I CA -0.464 60.831 61.300 -0.009 0.000 1.078 105 I CB 1.422 39.407 38.000 -0.025 0.000 1.249 105 I HN 0.662 nan 8.210 nan 0.000 0.429 106 G N 7.362 116.174 108.800 0.020 0.000 2.632 106 G HA2 -0.163 3.798 3.960 0.002 0.000 0.224 106 G HA3 -0.163 3.798 3.960 0.002 0.000 0.224 106 G C -2.342 172.580 174.900 0.036 0.000 1.341 106 G CA -0.096 45.019 45.100 0.025 0.000 0.880 106 G HN 0.499 nan 8.290 nan 0.000 0.566 107 P HA 0.196 nan 4.420 nan 0.000 0.232 107 P C 2.272 179.603 177.300 0.052 0.000 1.170 107 P CA 0.861 63.985 63.100 0.040 0.000 0.824 107 P CB 0.142 31.860 31.700 0.029 0.000 0.896 108 L N 0.103 121.358 121.223 0.054 0.000 1.988 108 L HA -0.106 4.235 4.340 0.002 0.000 0.207 108 L C 2.791 179.728 176.870 0.112 0.000 1.071 108 L CA 1.891 56.770 54.840 0.065 0.000 0.744 108 L CB -1.542 40.550 42.059 0.053 0.000 0.893 108 L HN -0.083 nan 8.230 nan 0.000 0.433 109 A N -0.008 122.898 122.820 0.143 0.000 1.883 109 A HA -0.225 4.096 4.320 0.002 0.000 0.217 109 A C 2.001 179.732 177.584 0.245 0.000 1.186 109 A CA 1.868 54.061 52.037 0.260 0.000 0.624 109 A CB -0.795 18.307 19.000 0.171 0.000 0.822 109 A HN 0.472 nan 8.150 nan 0.000 0.444 110 N N -0.667 118.121 118.700 0.147 0.000 2.635 110 N HA -0.073 4.668 4.740 0.002 0.000 0.191 110 N C 0.712 176.284 175.510 0.103 0.000 1.155 110 N CA 1.423 54.544 53.050 0.118 0.000 0.927 110 N CB -0.043 38.489 38.487 0.075 0.000 0.976 110 N HN 0.549 nan 8.380 nan 0.000 0.448 111 T N -0.386 114.235 114.554 0.111 0.000 2.990 111 T HA 0.228 4.579 4.350 0.002 0.000 0.249 111 T C 1.917 176.677 174.700 0.100 0.000 1.039 111 T CA -0.186 61.965 62.100 0.084 0.000 1.036 111 T CB 0.629 69.534 68.868 0.062 0.000 0.994 111 T HN 0.085 nan 8.240 nan 0.000 0.489 112 L N 0.832 122.138 121.223 0.140 0.000 2.341 112 L HA 0.104 4.445 4.340 0.002 0.000 0.214 112 L C 2.314 179.291 176.870 0.178 0.000 1.115 112 L CA 0.391 55.314 54.840 0.139 0.000 0.820 112 L CB -0.321 41.720 42.059 -0.031 0.000 0.944 112 L HN 0.121 nan 8.230 nan 0.000 0.452 113 V N -0.548 119.515 119.914 0.247 0.000 2.453 113 V HA -0.211 3.911 4.120 0.002 0.000 0.247 113 V C 2.488 178.599 176.094 0.027 0.000 1.048 113 V CA 2.063 64.450 62.300 0.145 0.000 1.049 113 V CB -0.355 31.556 31.823 0.147 0.000 0.672 113 V HN 0.443 nan 8.190 nan 0.000 0.457 114 T N 0.391 114.972 114.554 0.046 0.000 2.701 114 T HA -0.088 4.263 4.350 0.002 0.000 0.263 114 T C 1.913 176.619 174.700 0.009 0.000 1.040 114 T CA 1.412 63.523 62.100 0.019 0.000 1.147 114 T CB -0.242 68.644 68.868 0.031 0.000 0.865 114 T HN 0.232 nan 8.240 nan 0.000 0.426 115 L N 0.735 121.982 121.223 0.039 0.000 2.017 115 L HA -0.080 4.262 4.340 0.002 0.000 0.208 115 L C 2.837 179.720 176.870 0.021 0.000 1.073 115 L CA 1.499 56.378 54.840 0.065 0.000 0.745 115 L CB -0.596 41.544 42.059 0.135 0.000 0.894 115 L HN 0.371 nan 8.230 nan 0.000 0.432 116 E N 0.136 120.255 120.200 -0.136 0.000 2.153 116 E HA -0.227 4.125 4.350 0.002 0.000 0.194 116 E C 2.147 178.559 176.600 -0.314 0.000 0.988 116 E CA 1.142 57.194 56.400 -0.580 0.000 0.811 116 E CB 0.121 29.126 29.700 -1.158 0.000 0.746 116 E HN 0.472 nan 8.360 nan 0.000 0.466 117 A N 0.861 123.573 122.820 -0.181 0.000 1.930 117 A HA -0.151 4.171 4.320 0.002 0.000 0.217 117 A C 2.067 179.612 177.584 -0.065 0.000 1.175 117 A CA 0.806 52.771 52.037 -0.120 0.000 0.627 117 A CB -0.476 18.470 19.000 -0.090 0.000 0.815 117 A HN 0.295 nan 8.150 nan 0.000 0.443 118 L N -0.007 121.195 121.223 -0.035 0.000 2.042 118 L HA -0.192 4.149 4.340 0.002 0.000 0.210 118 L C 2.495 179.371 176.870 0.010 0.000 1.076 118 L CA 2.037 56.875 54.840 -0.003 0.000 0.749 118 L CB -0.947 41.122 42.059 0.017 0.000 0.893 118 L HN 0.502 nan 8.230 nan 0.000 0.432 119 C N -0.563 118.749 119.300 0.020 0.000 2.429 119 C HA -0.054 4.407 4.460 0.002 0.000 0.277 119 C C 2.796 177.807 174.990 0.034 0.000 1.262 119 C CA 0.477 59.529 59.018 0.057 0.000 1.733 119 C CB -1.953 25.875 27.740 0.145 0.000 2.010 119 C HN 0.742 nan 8.230 nan 0.000 0.483 120 G N 0.844 109.636 108.800 -0.014 0.000 2.476 120 G HA2 -0.370 3.592 3.960 0.002 0.000 0.218 120 G HA3 -0.370 3.592 3.960 0.002 0.000 0.218 120 G C 1.514 176.421 174.900 0.012 0.000 1.164 120 G CA 1.532 46.631 45.100 -0.001 0.000 0.768 120 G HN 0.613 nan 8.290 nan 0.000 0.560 121 M N 0.190 119.791 119.600 0.001 0.000 2.091 121 M HA 0.046 4.527 4.480 0.002 0.000 0.259 121 M C 2.488 178.802 176.300 0.023 0.000 1.076 121 M CA 1.651 56.955 55.300 0.007 0.000 1.111 121 M CB -0.524 32.076 32.600 0.001 0.000 1.291 121 M HN 0.132 nan 8.290 nan 0.000 0.417 122 L N 0.229 121.468 121.223 0.027 0.000 2.064 122 L HA -0.230 4.111 4.340 0.002 0.000 0.216 122 L C 2.667 179.566 176.870 0.048 0.000 1.077 122 L CA 1.668 56.530 54.840 0.037 0.000 0.766 122 L CB -2.033 40.050 42.059 0.039 0.000 0.890 122 L HN 0.727 nan 8.230 nan 0.000 0.435 123 G N 0.409 109.242 108.800 0.055 0.000 2.511 123 G HA2 -0.326 3.635 3.960 0.002 0.000 0.216 123 G HA3 -0.326 3.635 3.960 0.002 0.000 0.216 123 G C 1.519 176.457 174.900 0.063 0.000 1.218 123 G CA 1.016 46.158 45.100 0.070 0.000 0.788 123 G HN 0.256 nan 8.290 nan 0.000 0.560 124 L N 1.582 122.835 121.223 0.050 0.000 2.021 124 L HA -0.077 4.264 4.340 0.002 0.000 0.215 124 L C 3.123 180.025 176.870 0.053 0.000 1.074 124 L CA 2.592 57.456 54.840 0.041 0.000 0.760 124 L CB -0.903 41.169 42.059 0.022 0.000 0.889 124 L HN 0.295 nan 8.230 nan 0.000 0.433 125 A N -1.120 121.729 122.820 0.048 0.000 1.865 125 A HA -0.197 4.124 4.320 0.002 0.000 0.217 125 A C 2.263 179.894 177.584 0.078 0.000 1.191 125 A CA 2.452 54.521 52.037 0.052 0.000 0.623 125 A CB -1.309 17.715 19.000 0.038 0.000 0.826 125 A HN 0.342 nan 8.150 nan 0.000 0.444 126 V N 0.004 119.967 119.914 0.083 0.000 2.282 126 V HA -0.305 3.816 4.120 0.002 0.000 0.249 126 V C 3.058 179.239 176.094 0.146 0.000 1.057 126 V CA 2.147 64.514 62.300 0.111 0.000 1.032 126 V CB -1.528 30.351 31.823 0.094 0.000 0.645 126 V HN 0.670 nan 8.190 nan 0.000 0.447 127 A N 0.292 123.189 122.820 0.128 0.000 1.849 127 A HA -0.261 4.060 4.320 0.002 0.000 0.217 127 A C 2.481 180.191 177.584 0.210 0.000 1.202 127 A CA 2.884 55.022 52.037 0.168 0.000 0.629 127 A CB -1.202 17.863 19.000 0.109 0.000 0.834 127 A HN 0.652 nan 8.150 nan 0.000 0.447 128 A N -0.925 121.985 122.820 0.150 0.000 1.917 128 A HA -0.129 4.192 4.320 0.002 0.000 0.219 128 A C 2.455 180.155 177.584 0.193 0.000 1.182 128 A CA 2.336 54.464 52.037 0.151 0.000 0.633 128 A CB -1.040 18.018 19.000 0.097 0.000 0.819 128 A HN 0.498 nan 8.150 nan 0.000 0.448 129 S N -0.136 115.668 115.700 0.173 0.000 2.359 129 S HA -0.173 4.298 4.470 0.002 0.000 0.222 129 S C 1.861 176.614 174.600 0.257 0.000 1.038 129 S CA 1.739 60.057 58.200 0.197 0.000 1.051 129 S CB -0.558 62.748 63.200 0.177 0.000 0.944 129 S HN 0.530 nan 8.310 nan 0.000 0.433 130 L N 0.762 122.133 121.223 0.246 0.000 2.017 130 L HA -0.116 4.225 4.340 0.002 0.000 0.208 130 L C 2.257 179.171 176.870 0.073 0.000 1.073 130 L CA 1.156 56.105 54.840 0.182 0.000 0.745 130 L CB -0.712 41.548 42.059 0.336 0.000 0.894 130 L HN 0.269 nan 8.230 nan 0.000 0.432 131 I N -1.163 119.520 120.570 0.188 0.000 2.208 131 I HA -0.363 3.808 4.170 0.002 0.000 0.245 131 I C 2.564 178.816 176.117 0.226 0.000 1.097 131 I CA 1.691 63.097 61.300 0.177 0.000 1.363 131 I CB -0.405 37.728 38.000 0.221 0.000 1.051 131 I HN 0.192 nan 8.210 nan 0.000 0.413 132 Y N 1.327 121.706 120.300 0.132 0.000 2.200 132 Y HA -0.198 4.353 4.550 0.002 0.000 0.290 132 Y C 2.467 178.465 175.900 0.162 0.000 1.137 132 Y CA 1.325 59.522 58.100 0.162 0.000 1.163 132 Y CB -0.268 38.267 38.460 0.126 0.000 0.988 132 Y HN 0.097 nan 8.280 nan 0.000 0.518 133 A N 1.249 124.206 122.820 0.228 0.000 1.858 133 A HA -0.185 4.136 4.320 0.002 0.000 0.216 133 A C 2.266 179.813 177.584 -0.062 0.000 1.190 133 A CA 1.919 54.017 52.037 0.102 0.000 0.617 133 A CB -0.641 18.447 19.000 0.145 0.000 0.827 133 A HN 0.554 nan 8.150 nan 0.000 0.443 134 R N -2.151 118.266 120.500 -0.138 0.000 2.115 134 R HA -0.069 4.272 4.340 0.002 0.000 0.230 134 R C 1.927 178.253 176.300 0.042 0.000 1.111 134 R CA 1.420 57.372 56.100 -0.247 0.000 0.976 134 R CB -0.468 29.393 30.300 -0.732 0.000 0.870 134 R HN 0.530 nan 8.270 nan 0.000 0.445 135 F N 1.526 121.492 119.950 0.026 0.000 2.187 135 F HA -0.055 4.473 4.527 0.002 0.000 0.295 135 F C 1.959 177.724 175.800 -0.058 0.000 1.091 135 F CA 1.220 59.294 58.000 0.124 0.000 1.308 135 F CB -0.138 38.925 39.000 0.105 0.000 1.030 135 F HN -0.155 nan 8.300 nan 0.000 0.487 136 T N 2.991 117.454 114.554 -0.152 0.000 3.624 136 T HA 0.073 4.424 4.350 0.002 0.000 0.231 136 T C 0.175 174.758 174.700 -0.195 0.000 0.865 136 T CA -0.455 61.484 62.100 -0.269 0.000 0.926 136 T CB -0.974 67.542 68.868 -0.587 0.000 1.189 136 T HN -0.094 nan 8.240 nan 0.000 0.640 137 R N 3.571 123.960 120.500 -0.185 0.000 2.235 137 R HA 0.335 4.676 4.340 0.002 0.000 0.338 137 R C -2.515 173.632 176.300 -0.254 0.000 1.087 137 R CA -1.945 54.049 56.100 -0.178 0.000 0.948 137 R CB 0.593 30.808 30.300 -0.142 0.000 1.099 137 R HN 0.442 nan 8.270 nan 0.000 0.483 138 P HA 0.200 nan 4.420 nan 0.000 0.282 138 P C -0.526 176.379 177.300 -0.659 0.000 1.249 138 P CA -0.357 62.220 63.100 -0.872 0.000 0.806 138 P CB 1.048 31.955 31.700 -1.323 0.000 0.984 139 T N -1.703 112.463 114.554 -0.646 0.000 2.812 139 T HA 0.696 5.047 4.350 0.002 0.000 0.282 139 T C 0.030 174.612 174.700 -0.196 0.000 0.990 139 T CA -0.916 61.017 62.100 -0.279 0.000 0.960 139 T CB 1.117 69.916 68.868 -0.115 0.000 0.948 139 T HN 0.497 nan 8.240 nan 0.000 0.438 140 A N 2.036 124.838 122.820 -0.030 0.000 2.540 140 A HA 0.532 4.854 4.320 0.002 0.000 0.239 140 A C 1.361 179.010 177.584 0.108 0.000 1.061 140 A CA -0.078 52.044 52.037 0.142 0.000 0.758 140 A CB -0.359 18.780 19.000 0.233 0.000 0.991 140 A HN 1.332 nan 8.150 nan 0.000 0.502 141 G N 1.723 110.627 108.800 0.174 0.000 3.424 141 G HA2 0.402 4.363 3.960 0.002 0.000 0.263 141 G HA3 0.402 4.363 3.960 0.002 0.000 0.263 141 G C 0.071 174.959 174.900 -0.019 0.000 1.310 141 G CA -0.071 45.079 45.100 0.083 0.000 1.089 141 G HN 0.583 nan 8.290 nan 0.000 0.534 142 V N 0.999 120.864 119.914 -0.082 0.000 2.530 142 V HA 0.325 4.446 4.120 0.002 0.000 0.282 142 V C -0.007 175.892 176.094 -0.324 0.000 1.048 142 V CA -0.680 61.440 62.300 -0.300 0.000 0.997 142 V CB 1.562 32.998 31.823 -0.644 0.000 0.987 142 V HN 0.279 nan 8.190 nan 0.000 0.477 143 L N 6.333 127.320 121.223 -0.395 0.000 2.287 143 L HA 0.611 4.952 4.340 0.002 0.000 0.287 143 L C -0.737 175.916 176.870 -0.362 0.000 1.022 143 L CA 0.207 54.863 54.840 -0.307 0.000 0.814 143 L CB 0.868 42.707 42.059 -0.367 0.000 1.217 143 L HN 0.432 nan 8.230 nan 0.000 0.420 144 F N 2.637 122.502 119.950 -0.141 0.000 2.384 144 F HA 0.408 4.937 4.527 0.003 0.000 0.338 144 F C 1.056 176.823 175.800 -0.055 0.000 1.103 144 F CA -0.274 57.620 58.000 -0.178 0.000 1.157 144 F CB 1.262 39.913 39.000 -0.582 0.000 1.167 144 F HN 0.640 nan 8.300 nan 0.000 0.529 145 S N 0.551 116.334 115.700 0.138 0.000 2.552 145 S HA -0.003 4.468 4.470 0.002 0.000 0.289 145 S C 1.200 175.907 174.600 0.177 0.000 1.304 145 S CA -0.233 57.884 58.200 -0.139 0.000 1.063 145 S CB 1.002 63.931 63.200 -0.451 0.000 0.848 145 S HN 0.821 nan 8.310 nan 0.000 0.499 146 S N 2.818 118.693 115.700 0.291 0.000 2.442 146 S HA -0.029 4.442 4.470 0.002 0.000 0.236 146 S C 0.760 175.663 174.600 0.505 0.000 1.007 146 S CA 0.229 58.716 58.200 0.478 0.000 0.965 146 S CB -0.368 63.161 63.200 0.549 0.000 0.773 146 S HN 0.757 nan 8.310 nan 0.000 0.504 147 R N -0.563 120.154 120.500 0.362 0.000 2.869 147 R HA 0.655 4.996 4.340 0.002 0.000 0.263 147 R C -0.584 175.611 176.300 -0.175 0.000 1.066 147 R CA -0.687 55.496 56.100 0.139 0.000 0.960 147 R CB 1.202 31.534 30.300 0.053 0.000 1.221 147 R HN 0.291 nan 8.270 nan 0.000 0.474 148 M N 0.430 119.770 119.600 -0.434 0.000 2.821 148 M HA 0.620 5.101 4.480 0.002 0.000 0.304 148 M C -0.154 175.844 176.300 -0.502 0.000 1.233 148 M CA -1.174 53.818 55.300 -0.514 0.000 0.851 148 M CB 2.244 34.393 32.600 -0.751 0.000 1.723 148 M HN 0.450 nan 8.290 nan 0.000 0.493 149 V N -1.163 118.434 119.914 -0.529 0.000 3.159 149 V HA 0.702 4.824 4.120 0.002 0.000 0.308 149 V C -1.395 174.367 176.094 -0.554 0.000 1.190 149 V CA -0.787 61.165 62.300 -0.580 0.000 1.037 149 V CB 2.443 33.864 31.823 -0.671 0.000 1.060 149 V HN 0.813 nan 8.190 nan 0.000 0.437 150 I N 3.138 123.355 120.570 -0.588 0.000 2.468 150 I HA 0.702 4.873 4.170 0.002 0.000 0.284 150 I C -0.213 175.710 176.117 -0.323 0.000 1.038 150 I CA -0.086 60.916 61.300 -0.497 0.000 1.083 150 I CB 1.752 39.282 38.000 -0.784 0.000 1.223 150 I HN 1.063 nan 8.210 nan 0.000 0.443 151 S N 3.097 118.652 115.700 -0.242 0.000 2.638 151 S HA 0.537 5.008 4.470 0.002 0.000 0.274 151 S C -1.326 173.265 174.600 -0.016 0.000 1.157 151 S CA -1.106 56.980 58.200 -0.190 0.000 0.826 151 S CB 2.296 65.177 63.200 -0.530 0.000 1.139 151 S HN 0.362 nan 8.310 nan 0.000 0.474 152 D N 0.919 121.364 120.400 0.075 0.000 2.350 152 D HA 0.565 5.206 4.640 0.002 0.000 0.249 152 D C -0.954 175.484 176.300 0.231 0.000 1.119 152 D CA 0.357 54.433 54.000 0.126 0.000 0.886 152 D CB 0.490 41.346 40.800 0.095 0.000 1.195 152 D HN 0.472 nan 8.370 nan 0.000 0.437 153 F N 1.259 121.232 119.950 0.039 0.000 2.574 153 F HA 0.157 4.685 4.527 0.002 0.000 0.313 153 F C -0.197 175.620 175.800 0.028 0.000 1.130 153 F CA -0.790 57.236 58.000 0.044 0.000 0.936 153 F CB 1.199 40.225 39.000 0.043 0.000 1.219 153 F HN 0.262 nan 8.300 nan 0.000 0.445 154 E N 4.191 123.949 120.200 -0.738 0.000 2.328 154 E HA -0.267 4.084 4.350 0.002 0.000 0.233 154 E C 1.113 177.582 176.600 -0.219 0.000 1.219 154 E CA 1.231 57.294 56.400 -0.561 0.000 0.717 154 E CB -1.552 27.713 29.700 -0.725 0.000 1.210 154 E HN 1.420 nan 8.360 nan 0.000 0.381 155 G N -0.276 108.452 108.800 -0.120 0.000 2.458 155 G HA2 -0.384 3.577 3.960 0.002 0.000 0.237 155 G HA3 -0.384 3.577 3.960 0.002 0.000 0.237 155 G C 0.407 175.308 174.900 0.002 0.000 1.113 155 G CA 0.824 45.897 45.100 -0.045 0.000 0.655 155 G HN 0.301 nan 8.290 nan 0.000 0.513 156 K N 1.900 122.308 120.400 0.014 0.000 2.143 156 K HA 0.494 4.815 4.320 0.002 0.000 0.272 156 K C -2.568 174.081 176.600 0.082 0.000 1.001 156 K CA -1.965 54.355 56.287 0.054 0.000 0.915 156 K CB 1.492 34.021 32.500 0.048 0.000 1.047 156 K HN 0.036 nan 8.250 nan 0.000 0.458 157 P HA 0.001 nan 4.420 nan 0.000 0.266 157 P C -0.840 176.496 177.300 0.059 0.000 1.215 157 P CA 0.039 63.178 63.100 0.065 0.000 0.763 157 P CB 0.836 32.579 31.700 0.072 0.000 0.806 158 T N 3.857 118.432 114.554 0.034 0.000 2.848 158 T HA 0.433 4.784 4.350 0.002 0.000 0.285 158 T C -0.949 173.711 174.700 -0.067 0.000 0.995 158 T CA -0.640 61.478 62.100 0.030 0.000 0.970 158 T CB 0.400 69.330 68.868 0.104 0.000 0.976 158 T HN 0.096 nan 8.240 nan 0.000 0.441 159 L N 5.987 127.177 121.223 -0.055 0.000 2.319 159 L HA 0.680 5.021 4.340 0.002 0.000 0.280 159 L C -0.749 176.012 176.870 -0.182 0.000 1.099 159 L CA 0.433 55.151 54.840 -0.203 0.000 0.828 159 L CB 0.079 41.999 42.059 -0.231 0.000 1.150 159 L HN 0.727 nan 8.230 nan 0.000 0.442 160 M N 6.243 125.704 119.600 -0.232 0.000 2.572 160 M HA 0.671 5.152 4.480 0.002 0.000 0.299 160 M C -0.759 175.496 176.300 -0.076 0.000 1.205 160 M CA -0.663 54.563 55.300 -0.123 0.000 0.876 160 M CB 2.404 34.985 32.600 -0.032 0.000 1.728 160 M HN 0.756 nan 8.290 nan 0.000 0.458 161 M N 0.716 120.278 119.600 -0.064 0.000 2.880 161 M HA 0.784 5.266 4.480 0.002 0.000 0.269 161 M C -1.635 174.465 176.300 -0.334 0.000 1.248 161 M CA -0.709 54.525 55.300 -0.111 0.000 0.821 161 M CB 2.026 34.509 32.600 -0.195 0.000 1.650 161 M HN 0.616 nan 8.290 nan 0.000 0.479 162 R N 0.206 120.410 120.500 -0.493 0.000 2.680 162 R HA 0.944 5.286 4.340 0.002 0.000 0.269 162 R C -2.042 174.145 176.300 -0.187 0.000 1.026 162 R CA -0.988 54.819 56.100 -0.488 0.000 0.889 162 R CB 1.484 31.299 30.300 -0.808 0.000 1.241 162 R HN 0.815 nan 8.270 nan 0.000 0.463 163 L N 0.839 122.040 121.223 -0.037 0.000 2.323 163 L HA 0.946 5.287 4.340 0.002 0.000 0.265 163 L C -0.703 176.294 176.870 0.212 0.000 1.012 163 L CA -1.135 53.661 54.840 -0.073 0.000 0.820 163 L CB 2.374 44.123 42.059 -0.517 0.000 1.334 163 L HN 0.965 nan 8.230 nan 0.000 0.427 164 A N 1.034 123.801 122.820 -0.088 0.000 2.520 164 A HA 0.552 4.873 4.320 0.002 0.000 0.298 164 A C -1.475 176.019 177.584 -0.150 0.000 1.051 164 A CA -0.577 51.364 52.037 -0.161 0.000 0.690 164 A CB 1.582 20.008 19.000 -0.956 0.000 1.281 164 A HN 0.618 nan 8.150 nan 0.000 0.402 165 N N 2.320 120.868 118.700 -0.253 0.000 2.420 165 N HA 0.273 5.014 4.740 0.002 0.000 0.249 165 N C 0.389 175.757 175.510 -0.236 0.000 1.033 165 N CA -0.521 52.352 53.050 -0.295 0.000 0.944 165 N CB 0.283 38.385 38.487 -0.641 0.000 1.113 165 N HN 0.564 nan 8.380 nan 0.000 0.502 166 L N 1.744 122.870 121.223 -0.162 0.000 2.633 166 L HA 0.036 4.377 4.340 0.002 0.000 0.235 166 L C 0.943 177.768 176.870 -0.074 0.000 1.163 166 L CA 0.651 55.416 54.840 -0.127 0.000 0.859 166 L CB -0.279 41.724 42.059 -0.094 0.000 0.973 166 L HN 0.391 nan 8.230 nan 0.000 0.451 167 R N -1.218 119.254 120.500 -0.047 0.000 2.943 167 R HA 0.380 4.722 4.340 0.002 0.000 0.246 167 R C 0.785 177.054 176.300 -0.053 0.000 1.201 167 R CA -1.010 55.082 56.100 -0.014 0.000 1.056 167 R CB 1.096 31.445 30.300 0.082 0.000 1.243 167 R HN -0.237 nan 8.270 nan 0.000 0.498 168 I N 0.618 121.167 120.570 -0.035 0.000 2.339 168 I HA 0.017 4.189 4.170 0.002 0.000 0.245 168 I C 0.231 176.315 176.117 -0.055 0.000 1.096 168 I CA 0.890 62.159 61.300 -0.053 0.000 1.408 168 I CB -0.966 37.010 38.000 -0.040 0.000 1.092 168 I HN 0.537 nan 8.210 nan 0.000 0.423 169 E N 2.573 122.765 120.200 -0.013 0.000 2.502 169 E HA -0.006 4.345 4.350 0.002 0.000 0.261 169 E C 0.048 176.581 176.600 -0.112 0.000 0.974 169 E CA 0.292 56.685 56.400 -0.012 0.000 0.936 169 E CB 0.116 29.866 29.700 0.084 0.000 0.926 169 E HN 0.305 nan 8.360 nan 0.000 0.459 170 Q N 1.976 121.701 119.800 -0.125 0.000 2.227 170 Q HA 0.457 4.798 4.340 0.002 0.000 0.245 170 Q C -0.147 175.741 176.000 -0.187 0.000 0.926 170 Q CA -0.524 55.182 55.803 -0.162 0.000 0.895 170 Q CB 1.394 30.077 28.738 -0.092 0.000 1.230 170 Q HN 0.487 nan 8.270 nan 0.000 0.450 171 I N 3.023 123.528 120.570 -0.108 0.000 2.330 171 I HA 0.320 4.491 4.170 0.002 0.000 0.289 171 I C 0.073 176.269 176.117 0.132 0.000 1.001 171 I CA -0.766 60.542 61.300 0.013 0.000 1.193 171 I CB 0.773 38.911 38.000 0.230 0.000 1.345 171 I HN 0.518 nan 8.210 nan 0.000 0.461 172 I N 2.527 123.172 120.570 0.125 0.000 2.428 172 I HA 0.430 4.601 4.170 0.002 0.000 0.296 172 I C 0.280 176.452 176.117 0.092 0.000 0.985 172 I CA -0.288 61.072 61.300 0.100 0.000 1.260 172 I CB 1.107 39.154 38.000 0.080 0.000 1.389 172 I HN 0.708 nan 8.210 nan 0.000 0.484 173 E N 2.437 122.664 120.200 0.045 0.000 2.476 173 E HA -0.225 4.127 4.350 0.002 0.000 0.251 173 E C 0.233 176.837 176.600 0.008 0.000 1.130 173 E CA 0.371 56.783 56.400 0.020 0.000 0.736 173 E CB -1.072 28.636 29.700 0.013 0.000 1.298 173 E HN 0.893 nan 8.360 nan 0.000 0.400 174 A N 1.698 124.545 122.820 0.044 0.000 2.492 174 A HA 0.335 4.656 4.320 0.002 0.000 0.236 174 A C 0.319 177.904 177.584 0.002 0.000 1.078 174 A CA 0.855 52.876 52.037 -0.027 0.000 0.773 174 A CB 0.414 19.588 19.000 0.290 0.000 1.023 174 A HN 0.370 nan 8.150 nan 0.000 0.504 175 D N -1.320 118.994 120.400 -0.143 0.000 2.706 175 D HA 0.428 5.069 4.640 0.002 0.000 0.225 175 D C -1.614 174.673 176.300 -0.021 0.000 1.241 175 D CA -0.450 53.604 54.000 0.090 0.000 0.784 175 D CB 0.794 41.640 40.800 0.078 0.000 1.521 175 D HN 0.408 nan 8.370 nan 0.000 0.461 176 V N 1.245 121.192 119.914 0.056 0.000 2.715 176 V HA 0.529 4.651 4.120 0.002 0.000 0.310 176 V C -1.029 175.093 176.094 0.047 0.000 1.054 176 V CA -0.617 61.683 62.300 0.000 0.000 0.928 176 V CB 1.853 33.518 31.823 -0.264 0.000 1.007 176 V HN 0.728 nan 8.190 nan 0.000 0.437 177 H N 3.239 122.342 119.070 0.054 0.000 2.505 177 H HA 0.598 5.155 4.556 0.002 0.000 0.338 177 H C -0.986 174.396 175.328 0.090 0.000 1.057 177 H CA -0.515 55.579 56.048 0.076 0.000 1.202 177 H CB 1.619 31.434 29.762 0.089 0.000 1.466 177 H HN 0.448 nan 8.280 nan 0.000 0.499 178 L N 6.455 127.744 121.223 0.110 0.000 2.277 178 L HA 0.408 4.749 4.340 0.002 0.000 0.284 178 L C -1.392 175.605 176.870 0.212 0.000 1.028 178 L CA -0.458 54.475 54.840 0.154 0.000 0.835 178 L CB 0.569 42.675 42.059 0.079 0.000 1.215 178 L HN 0.436 nan 8.230 nan 0.000 0.425 179 V N 5.857 125.915 119.914 0.240 0.000 2.417 179 V HA 0.395 4.516 4.120 0.002 0.000 0.291 179 V C -0.193 175.947 176.094 0.076 0.000 1.024 179 V CA -0.775 61.642 62.300 0.196 0.000 0.861 179 V CB 1.771 33.730 31.823 0.226 0.000 0.985 179 V HN 0.656 nan 8.190 nan 0.000 0.436 180 L N 7.626 128.852 121.223 0.005 0.000 2.326 180 L HA 0.692 5.033 4.340 0.002 0.000 0.278 180 L C -0.420 176.223 176.870 -0.378 0.000 1.092 180 L CA 0.417 55.076 54.840 -0.301 0.000 0.810 180 L CB 1.481 43.431 42.059 -0.182 0.000 1.153 180 L HN 0.422 nan 8.230 nan 0.000 0.439 181 V N 5.570 125.156 119.914 -0.547 0.000 2.604 181 V HA 0.807 4.928 4.120 0.002 0.000 0.305 181 V C -0.222 175.670 176.094 -0.336 0.000 1.043 181 V CA -0.671 61.318 62.300 -0.518 0.000 0.888 181 V CB 1.417 32.856 31.823 -0.641 0.000 0.995 181 V HN 1.027 nan 8.190 nan 0.000 0.429 182 R N 1.630 122.017 120.500 -0.188 0.000 2.716 182 R HA 0.647 4.989 4.340 0.002 0.000 0.271 182 R C -1.215 175.080 176.300 -0.009 0.000 1.028 182 R CA -0.660 55.397 56.100 -0.071 0.000 0.883 182 R CB 1.573 31.856 30.300 -0.029 0.000 1.250 182 R HN 0.487 nan 8.270 nan 0.000 0.465 183 S N 0.462 116.177 115.700 0.025 0.000 2.565 183 S HA 0.353 4.824 4.470 0.002 0.000 0.274 183 S C -0.605 174.027 174.600 0.054 0.000 1.309 183 S CA -0.604 57.615 58.200 0.031 0.000 1.043 183 S CB 0.982 64.204 63.200 0.036 0.000 0.939 183 S HN 0.535 nan 8.310 nan 0.000 0.504 194 R N 2.476 123.003 120.500 0.045 0.000 2.589 194 R HA 0.544 4.885 4.340 0.002 0.000 0.293 194 R C -0.731 175.540 176.300 -0.049 0.000 0.963 194 R CA -0.499 55.621 56.100 0.033 0.000 0.905 194 R CB 1.163 31.449 30.300 -0.024 0.000 1.144 194 R HN 0.416 nan 8.270 nan 0.000 0.459 195 F N 3.645 123.414 119.950 -0.302 0.000 2.410 195 F HA 0.324 4.853 4.527 0.003 0.000 0.349 195 F C 0.421 175.956 175.800 -0.442 0.000 1.117 195 F CA -0.531 57.315 58.000 -0.257 0.000 1.104 195 F CB 1.035 39.948 39.000 -0.145 0.000 1.122 195 F HN 0.276 nan 8.300 nan 0.000 0.483 196 H N 2.088 121.221 119.070 0.105 0.000 2.505 196 H HA 0.113 4.669 4.556 0.001 0.000 0.338 196 H C -1.052 174.348 175.328 0.119 0.000 1.057 196 H CA -0.791 55.318 56.048 0.103 0.000 1.202 196 H CB 1.974 31.773 29.762 0.061 0.000 1.466 196 H HN 0.466 nan 8.280 nan 0.000 0.499 197 D N 4.404 124.954 120.400 0.249 0.000 2.453 197 D HA 0.116 4.757 4.640 0.002 0.000 0.223 197 D C -0.048 176.367 176.300 0.192 0.000 1.183 197 D CA -0.333 53.810 54.000 0.238 0.000 0.933 197 D CB 0.046 41.000 40.800 0.256 0.000 1.038 197 D HN 0.391 nan 8.370 nan 0.000 0.513 198 L N 3.143 124.464 121.223 0.163 0.000 2.477 198 L HA 0.091 4.432 4.340 0.002 0.000 0.272 198 L C 1.096 178.138 176.870 0.287 0.000 1.157 198 L CA -0.026 54.921 54.840 0.177 0.000 0.889 198 L CB 0.246 42.249 42.059 -0.092 0.000 1.158 198 L HN 0.176 nan 8.230 nan 0.000 0.473 199 T N 4.542 119.295 114.554 0.332 0.000 2.902 199 T HA 0.205 4.556 4.350 0.002 0.000 0.301 199 T C 0.041 174.827 174.700 0.144 0.000 1.012 199 T CA -0.211 61.982 62.100 0.155 0.000 1.151 199 T CB 0.329 69.231 68.868 0.056 0.000 0.946 199 T HN 0.115 nan 8.240 nan 0.000 0.542 200 L N 3.648 124.915 121.223 0.073 0.000 2.317 200 L HA 0.349 4.691 4.340 0.002 0.000 0.281 200 L C 1.779 178.681 176.870 0.053 0.000 1.024 200 L CA 0.143 55.022 54.840 0.064 0.000 0.810 200 L CB 1.191 43.281 42.059 0.052 0.000 1.240 200 L HN 0.682 nan 8.230 nan 0.000 0.427 201 T N 1.872 116.458 114.554 0.054 0.000 2.624 201 T HA -0.156 4.195 4.350 0.002 0.000 0.266 201 T C 0.683 175.449 174.700 0.109 0.000 1.050 201 T CA 1.645 63.794 62.100 0.081 0.000 1.163 201 T CB -0.102 68.825 68.868 0.098 0.000 0.861 201 T HN 0.294 nan 8.240 nan 0.000 0.443 202 R N 0.498 121.094 120.500 0.162 0.000 2.451 202 R HA 0.425 4.766 4.340 0.002 0.000 0.307 202 R C 0.707 177.177 176.300 0.284 0.000 0.965 202 R CA -0.151 56.084 56.100 0.224 0.000 0.865 202 R CB 1.563 32.039 30.300 0.294 0.000 1.174 202 R HN 0.126 nan 8.270 nan 0.000 0.455 203 S N 2.665 118.481 115.700 0.195 0.000 2.439 203 S HA 0.017 4.488 4.470 0.002 0.000 0.224 203 S C 0.610 175.376 174.600 0.277 0.000 1.029 203 S CA 0.547 58.841 58.200 0.157 0.000 0.946 203 S CB 0.357 63.592 63.200 0.059 0.000 0.797 203 S HN 0.613 nan 8.310 nan 0.000 0.504 204 R N 0.316 120.976 120.500 0.266 0.000 2.564 204 R HA 0.558 4.899 4.340 0.002 0.000 0.284 204 R C -1.495 174.789 176.300 -0.027 0.000 1.031 204 R CA -0.477 55.758 56.100 0.226 0.000 0.904 204 R CB 1.359 31.720 30.300 0.102 0.000 1.199 204 R HN 0.078 nan 8.270 nan 0.000 0.443 205 S N 3.972 119.492 115.700 -0.300 0.000 2.438 205 S HA 0.387 4.858 4.470 0.002 0.000 0.316 205 S C -1.851 172.623 174.600 -0.210 0.000 1.084 205 S CA -1.867 56.013 58.200 -0.532 0.000 1.107 205 S CB 1.479 63.926 63.200 -1.256 0.000 0.981 205 S HN 0.636 nan 8.310 nan 0.000 0.466 206 P HA 0.117 nan 4.420 nan 0.000 0.220 206 P C -0.170 177.111 177.300 -0.032 0.000 1.148 206 P CA 0.963 64.028 63.100 -0.060 0.000 0.803 206 P CB 0.114 31.780 31.700 -0.056 0.000 0.782 207 I N -1.118 119.423 120.570 -0.048 0.000 2.503 207 I HA 0.215 4.386 4.170 0.002 0.000 0.282 207 I C -1.086 175.053 176.117 0.037 0.000 1.059 207 I CA -1.021 60.278 61.300 -0.003 0.000 1.081 207 I CB 1.636 39.621 38.000 -0.025 0.000 1.210 207 I HN -0.223 nan 8.210 nan 0.000 0.450 208 F N 6.086 126.005 119.950 -0.052 0.000 2.385 208 F HA 0.430 4.958 4.527 0.002 0.000 0.360 208 F C 0.570 176.370 175.800 -0.000 0.000 1.122 208 F CA 0.246 58.242 58.000 -0.007 0.000 1.090 208 F CB 1.496 40.597 39.000 0.168 0.000 1.150 208 F HN 0.321 nan 8.300 nan 0.000 0.472 209 S N 4.408 119.825 115.700 -0.472 0.000 2.931 209 S HA 0.313 4.785 4.470 0.002 0.000 0.251 209 S C 1.090 175.365 174.600 -0.542 0.000 1.078 209 S CA 0.046 57.984 58.200 -0.436 0.000 0.835 209 S CB 0.258 63.344 63.200 -0.189 0.000 0.798 209 S HN 0.619 nan 8.310 nan 0.000 0.495 210 L N -0.810 120.157 121.223 -0.427 0.000 3.405 210 L HA 0.501 4.842 4.340 0.002 0.000 0.176 210 L C 0.515 177.284 176.870 -0.170 0.000 1.340 210 L CA 0.003 54.706 54.840 -0.228 0.000 0.975 210 L CB -0.096 41.996 42.059 0.055 0.000 1.509 210 L HN 0.086 nan 8.230 nan 0.000 0.646 211 S N -1.648 114.158 115.700 0.177 0.000 2.632 211 S HA 0.601 5.072 4.470 0.002 0.000 0.289 211 S C -2.388 172.598 174.600 0.642 0.000 1.115 211 S CA -0.370 58.067 58.200 0.394 0.000 0.889 211 S CB 1.879 65.225 63.200 0.244 0.000 1.116 211 S HN 0.243 nan 8.310 nan 0.000 0.486 212 W N 2.333 123.814 121.300 0.300 0.000 3.544 212 W HA 0.447 5.109 4.660 0.003 0.000 0.326 212 W C -1.690 174.818 176.519 -0.019 0.000 1.137 212 W CA -0.537 56.891 57.345 0.140 0.000 1.252 212 W CB 0.769 30.262 29.460 0.055 0.000 1.302 212 W HN 0.484 nan 8.180 nan 0.000 0.467 213 T N 5.134 119.876 114.554 0.312 0.000 2.744 213 T HA 0.464 4.815 4.350 0.002 0.000 0.291 213 T C -0.308 174.324 174.700 -0.115 0.000 0.957 213 T CA -0.238 61.836 62.100 -0.045 0.000 1.002 213 T CB 1.151 69.997 68.868 -0.037 0.000 0.919 213 T HN 0.172 nan 8.240 nan 0.000 0.468 214 V N 5.683 125.397 119.914 -0.332 0.000 2.567 214 V HA 0.536 4.657 4.120 0.002 0.000 0.289 214 V C 0.062 176.064 176.094 -0.154 0.000 1.049 214 V CA -0.458 61.648 62.300 -0.324 0.000 0.969 214 V CB 1.360 32.900 31.823 -0.471 0.000 0.995 214 V HN 0.844 nan 8.190 nan 0.000 0.471 215 M N 4.068 123.622 119.600 -0.076 0.000 2.386 215 M HA 0.405 4.886 4.480 0.002 0.000 0.293 215 M C -1.257 175.062 176.300 0.032 0.000 1.120 215 M CA -0.534 54.734 55.300 -0.053 0.000 0.909 215 M CB 2.229 34.759 32.600 -0.117 0.000 1.661 215 M HN 0.794 nan 8.290 nan 0.000 0.452 216 H N 3.370 122.404 119.070 -0.059 0.000 2.786 216 H HA 0.465 5.022 4.556 0.002 0.000 0.284 216 H C -2.688 172.641 175.328 0.001 0.000 1.104 216 H CA -1.585 54.451 56.048 -0.020 0.000 1.339 216 H CB 1.228 30.974 29.762 -0.027 0.000 1.427 216 H HN 0.201 nan 8.280 nan 0.000 0.497 217 P HA -0.059 nan 4.420 nan 0.000 0.260 217 P C -0.182 176.953 177.300 -0.275 0.000 1.185 217 P CA 0.550 63.562 63.100 -0.146 0.000 0.763 217 P CB 0.263 31.895 31.700 -0.113 0.000 0.776 218 I N 4.038 124.607 120.570 -0.002 0.000 2.278 218 I HA 0.083 4.254 4.170 0.002 0.000 0.300 218 I C 1.013 177.227 176.117 0.162 0.000 1.174 218 I CA -0.224 61.157 61.300 0.136 0.000 1.347 218 I CB -0.410 37.724 38.000 0.223 0.000 1.473 218 I HN 0.333 nan 8.210 nan 0.000 0.595 219 D N 3.554 123.965 120.400 0.018 0.000 2.564 219 D HA 0.078 4.720 4.640 0.002 0.000 0.273 219 D C 1.300 177.345 176.300 -0.426 0.000 1.192 219 D CA -0.494 53.433 54.000 -0.122 0.000 1.080 219 D CB 0.180 40.773 40.800 -0.343 0.000 1.160 219 D HN 0.462 nan 8.370 nan 0.000 0.607 220 H N -1.754 116.834 119.070 -0.804 0.000 2.560 220 H HA -0.036 4.521 4.556 0.002 0.000 0.283 220 H C 0.480 175.340 175.328 -0.780 0.000 1.028 220 H CA 1.045 56.203 56.048 -1.483 0.000 1.221 220 H CB -0.521 28.613 29.762 -1.047 0.000 1.363 220 H HN 0.528 nan 8.280 nan 0.000 0.594 221 H N 0.255 119.093 119.070 -0.386 0.000 2.592 221 H HA 0.126 4.683 4.556 0.002 0.000 0.265 221 H C 0.817 176.139 175.328 -0.009 0.000 0.955 221 H CA 0.107 56.074 56.048 -0.134 0.000 1.175 221 H CB 0.690 30.375 29.762 -0.129 0.000 1.433 221 H HN 0.138 nan 8.280 nan 0.000 0.537 222 S N 1.678 117.465 115.700 0.145 0.000 2.537 222 S HA -0.005 4.466 4.470 0.002 0.000 0.286 222 S C -1.525 173.217 174.600 0.236 0.000 1.299 222 S CA -1.336 57.047 58.200 0.305 0.000 1.067 222 S CB 0.709 64.198 63.200 0.481 0.000 0.864 222 S HN 0.082 nan 8.310 nan 0.000 0.494 223 P HA -0.078 nan 4.420 nan 0.000 0.222 223 P C 0.750 178.087 177.300 0.061 0.000 1.142 223 P CA 1.034 64.132 63.100 -0.005 0.000 0.788 223 P CB -0.170 31.452 31.700 -0.131 0.000 0.767 224 I N -6.975 113.691 120.570 0.161 0.000 3.877 224 I HA 0.267 4.438 4.170 0.002 0.000 0.332 224 I C -0.046 176.205 176.117 0.224 0.000 1.525 224 I CA -0.964 60.442 61.300 0.177 0.000 1.146 224 I CB -0.433 37.679 38.000 0.187 0.000 1.137 224 I HN -0.279 nan 8.210 nan 0.000 0.424 225 Y N 3.043 123.412 120.300 0.115 0.000 2.717 225 Y HA 0.330 4.882 4.550 0.003 0.000 0.330 225 Y C 1.624 177.580 175.900 0.093 0.000 1.217 225 Y CA 1.157 59.319 58.100 0.103 0.000 1.506 225 Y CB 0.634 39.147 38.460 0.088 0.000 1.268 225 Y HN 0.512 nan 8.280 nan 0.000 0.561 226 G N 3.847 112.355 108.800 -0.487 0.000 2.216 226 G HA2 -0.314 3.647 3.960 0.002 0.000 0.269 226 G HA3 -0.314 3.647 3.960 0.002 0.000 0.269 226 G C 0.431 175.284 174.900 -0.078 0.000 0.981 226 G CA 0.548 45.455 45.100 -0.321 0.000 0.658 226 G HN 0.627 nan 8.290 nan 0.000 0.539 227 E N 0.617 120.835 120.200 0.030 0.000 2.425 227 E HA 0.455 4.806 4.350 0.002 0.000 0.258 227 E C 0.925 177.598 176.600 0.122 0.000 1.151 227 E CA 1.110 57.567 56.400 0.095 0.000 0.958 227 E CB 0.891 30.690 29.700 0.165 0.000 0.968 227 E HN 0.737 nan 8.360 nan 0.000 0.451 228 T N -2.442 112.152 114.554 0.067 0.000 2.843 228 T HA 0.105 4.456 4.350 0.002 0.000 0.302 228 T C 0.725 175.326 174.700 -0.165 0.000 1.232 228 T CA -0.607 61.389 62.100 -0.172 0.000 1.009 228 T CB 1.627 70.325 68.868 -0.282 0.000 1.254 228 T HN 0.262 nan 8.240 nan 0.000 0.504 229 D N 0.650 120.700 120.400 -0.584 0.000 2.204 229 D HA -0.250 4.392 4.640 0.002 0.000 0.189 229 D C 1.420 177.672 176.300 -0.079 0.000 1.006 229 D CA 2.352 56.221 54.000 -0.218 0.000 0.855 229 D CB -0.143 40.357 40.800 -0.500 0.000 0.946 229 D HN 0.763 nan 8.370 nan 0.000 0.448 230 E N -0.937 119.172 120.200 -0.153 0.000 2.023 230 E HA -0.189 4.162 4.350 0.002 0.000 0.196 230 E C 2.136 178.709 176.600 -0.044 0.000 1.003 230 E CA 2.493 58.840 56.400 -0.089 0.000 0.809 230 E CB -0.269 29.369 29.700 -0.103 0.000 0.755 230 E HN 0.562 nan 8.360 nan 0.000 0.449 231 T N -0.016 114.515 114.554 -0.038 0.000 2.803 231 T HA -0.159 4.192 4.350 0.002 0.000 0.269 231 T C 2.152 176.872 174.700 0.032 0.000 1.052 231 T CA 1.016 63.114 62.100 -0.003 0.000 1.136 231 T CB -0.465 68.404 68.868 0.003 0.000 0.864 231 T HN 0.113 nan 8.240 nan 0.000 0.467 232 L N 0.501 121.769 121.223 0.075 0.000 2.017 232 L HA -0.085 4.256 4.340 0.002 0.000 0.208 232 L C 3.320 180.228 176.870 0.063 0.000 1.073 232 L CA 1.643 56.557 54.840 0.123 0.000 0.745 232 L CB -0.383 41.826 42.059 0.250 0.000 0.894 232 L HN 0.279 nan 8.230 nan 0.000 0.432 233 R N -0.295 120.224 120.500 0.031 0.000 2.081 233 R HA -0.129 4.212 4.340 0.002 0.000 0.235 233 R C 1.973 178.204 176.300 -0.115 0.000 1.131 233 R CA 1.352 57.426 56.100 -0.044 0.000 0.960 233 R CB -0.643 29.628 30.300 -0.049 0.000 0.856 233 R HN 0.443 nan 8.270 nan 0.000 0.436 234 N N 1.055 119.717 118.700 -0.064 0.000 2.137 234 N HA -0.138 4.603 4.740 0.002 0.000 0.190 234 N C 1.720 177.220 175.510 -0.017 0.000 1.017 234 N CA 1.976 54.993 53.050 -0.055 0.000 0.859 234 N CB -0.304 38.171 38.487 -0.020 0.000 1.002 234 N HN 0.291 nan 8.380 nan 0.000 0.428 235 S N -0.921 114.787 115.700 0.014 0.000 2.562 235 S HA 0.006 4.477 4.470 0.002 0.000 0.221 235 S C 0.307 174.990 174.600 0.139 0.000 0.975 235 S CA 0.010 58.251 58.200 0.067 0.000 0.918 235 S CB -0.225 63.004 63.200 0.049 0.000 0.772 235 S HN 0.331 nan 8.310 nan 0.000 0.531 236 H N 0.500 119.567 119.070 -0.005 0.000 2.969 236 H HA -0.123 4.433 4.556 0.001 0.000 0.269 236 H C -0.570 174.727 175.328 -0.052 0.000 1.230 236 H CA 0.713 56.750 56.048 -0.019 0.000 1.123 236 H CB -1.960 27.786 29.762 -0.026 0.000 1.289 236 H HN 0.464 nan 8.280 nan 0.000 0.364 237 S N 1.085 116.798 115.700 0.022 0.000 2.552 237 S HA 0.171 4.642 4.470 0.002 0.000 0.289 237 S C 0.781 175.292 174.600 -0.150 0.000 1.304 237 S CA 0.296 58.431 58.200 -0.108 0.000 1.063 237 S CB 1.417 64.552 63.200 -0.107 0.000 0.848 237 S HN 0.286 nan 8.310 nan 0.000 0.499 238 E N 0.537 120.541 120.200 -0.326 0.000 2.359 238 E HA 0.529 4.880 4.350 0.002 0.000 0.266 238 E C -1.446 174.801 176.600 -0.588 0.000 0.920 238 E CA -0.649 55.599 56.400 -0.255 0.000 0.788 238 E CB 1.375 30.995 29.700 -0.134 0.000 1.279 238 E HN 0.443 nan 8.360 nan 0.000 0.438 239 F N 1.472 121.436 119.950 0.024 0.000 2.477 239 F HA 0.360 4.887 4.527 0.001 0.000 0.335 239 F C -0.557 175.275 175.800 0.053 0.000 1.130 239 F CA -0.771 57.258 58.000 0.048 0.000 0.948 239 F CB 1.084 40.145 39.000 0.103 0.000 1.154 239 F HN 0.158 nan 8.300 nan 0.000 0.439 240 L N 4.397 125.703 121.223 0.140 0.000 2.309 240 L HA 0.766 5.107 4.340 0.002 0.000 0.282 240 L C -0.956 176.013 176.870 0.165 0.000 1.036 240 L CA -0.497 54.393 54.840 0.084 0.000 0.806 240 L CB 1.474 43.545 42.059 0.019 0.000 1.220 240 L HN 0.377 nan 8.230 nan 0.000 0.429 241 V N 6.306 126.297 119.914 0.128 0.000 2.444 241 V HA 0.465 4.586 4.120 0.002 0.000 0.294 241 V C -0.445 175.768 176.094 0.198 0.000 1.022 241 V CA -0.553 61.861 62.300 0.190 0.000 0.850 241 V CB 1.681 33.654 31.823 0.251 0.000 0.992 241 V HN 0.538 nan 8.190 nan 0.000 0.426 242 L N 5.528 126.902 121.223 0.252 0.000 2.333 242 L HA 0.620 4.961 4.340 0.002 0.000 0.280 242 L C -0.890 176.176 176.870 0.327 0.000 1.004 242 L CA -0.300 54.700 54.840 0.268 0.000 0.820 242 L CB 1.676 43.855 42.059 0.200 0.000 1.247 242 L HN 0.591 nan 8.230 nan 0.000 0.416 243 F N 2.917 122.998 119.950 0.218 0.000 2.495 243 F HA 0.762 5.290 4.527 0.002 0.000 0.327 243 F C -0.006 175.853 175.800 0.098 0.000 1.103 243 F CA -0.100 57.978 58.000 0.131 0.000 0.949 243 F CB 1.877 40.926 39.000 0.082 0.000 1.142 243 F HN 0.542 nan 8.300 nan 0.000 0.457 244 T N 2.015 116.043 114.554 -0.876 0.000 2.843 244 T HA 0.935 5.286 4.350 0.002 0.000 0.302 244 T C -0.686 173.470 174.700 -0.906 0.000 1.232 244 T CA -0.426 61.213 62.100 -0.768 0.000 1.009 244 T CB 1.503 70.087 68.868 -0.474 0.000 1.254 244 T HN 1.322 nan 8.240 nan 0.000 0.504 245 G N 0.015 108.537 108.800 -0.463 0.000 2.368 245 G HA2 0.453 4.414 3.960 0.002 0.000 0.293 245 G HA3 0.453 4.414 3.960 0.002 0.000 0.293 245 G C -1.962 172.940 174.900 0.004 0.000 1.467 245 G CA -0.950 44.035 45.100 -0.191 0.000 0.804 245 G HN 1.139 nan 8.290 nan 0.000 0.535 246 H N 0.450 119.522 119.070 0.003 0.000 2.646 246 H HA 0.492 5.049 4.556 0.002 0.000 0.325 246 H C -0.320 175.088 175.328 0.134 0.000 1.075 246 H CA -0.027 56.061 56.048 0.067 0.000 1.421 246 H CB 0.634 30.427 29.762 0.052 0.000 1.461 246 H HN 0.429 nan 8.280 nan 0.000 0.525 247 H N 5.005 123.909 119.070 -0.277 0.000 2.556 247 H HA 0.098 4.655 4.556 0.002 0.000 0.310 247 H C 0.611 175.922 175.328 -0.028 0.000 1.057 247 H CA -0.079 55.968 56.048 -0.003 0.000 1.264 247 H CB 0.742 30.619 29.762 0.193 0.000 1.404 247 H HN 0.916 nan 8.280 nan 0.000 0.462 248 E N 3.205 123.512 120.200 0.178 0.000 2.110 248 E HA -0.166 4.185 4.350 0.002 0.000 0.193 248 E C 1.885 178.594 176.600 0.181 0.000 0.988 248 E CA 1.102 57.614 56.400 0.187 0.000 0.804 248 E CB 0.309 30.072 29.700 0.105 0.000 0.745 248 E HN 0.738 nan 8.360 nan 0.000 0.458 249 A N 0.820 123.819 122.820 0.298 0.000 1.873 249 A HA -0.196 4.125 4.320 0.002 0.000 0.218 249 A C 1.834 179.271 177.584 -0.245 0.000 1.193 249 A CA 1.574 53.578 52.037 -0.055 0.000 0.629 249 A CB -0.800 18.033 19.000 -0.278 0.000 0.826 249 A HN 0.239 nan 8.150 nan 0.000 0.447 250 F N -1.581 118.365 119.950 -0.007 0.000 2.698 250 F HA 0.434 4.962 4.527 0.002 0.000 0.295 250 F C 1.616 177.406 175.800 -0.015 0.000 1.124 250 F CA 0.548 58.516 58.000 -0.054 0.000 1.426 250 F CB -0.006 38.918 39.000 -0.125 0.000 1.120 250 F HN 0.343 nan 8.300 nan 0.000 0.583 251 A N 0.691 123.594 122.820 0.138 0.000 2.791 251 A HA -0.226 4.096 4.320 0.002 0.000 0.292 251 A C 0.157 177.788 177.584 0.079 0.000 1.487 251 A CA 0.930 53.053 52.037 0.144 0.000 0.760 251 A CB -2.263 16.861 19.000 0.207 0.000 1.031 251 A HN 0.553 nan 8.150 nan 0.000 0.503 252 Q N -1.002 118.710 119.800 -0.146 0.000 2.626 252 Q HA 0.410 4.751 4.340 0.002 0.000 0.300 252 Q C -0.468 175.429 176.000 -0.172 0.000 0.988 252 Q CA -1.193 54.582 55.803 -0.047 0.000 0.761 252 Q CB 0.868 29.625 28.738 0.032 0.000 1.494 252 Q HN 0.518 nan 8.270 nan 0.000 0.439 253 N N 0.183 118.876 118.700 -0.012 0.000 2.381 253 N HA 0.431 5.172 4.740 0.002 0.000 0.254 253 N C -0.606 174.853 175.510 -0.084 0.000 1.264 253 N CA 0.173 53.201 53.050 -0.037 0.000 0.942 253 N CB 1.149 39.640 38.487 0.006 0.000 1.190 253 N HN 0.385 nan 8.380 nan 0.000 0.495 254 V N -1.634 118.187 119.914 -0.156 0.000 3.188 254 V HA 0.621 4.742 4.120 0.002 0.000 0.305 254 V C -1.450 174.490 176.094 -0.257 0.000 1.232 254 V CA -0.855 61.397 62.300 -0.081 0.000 1.043 254 V CB 2.066 33.913 31.823 0.040 0.000 1.068 254 V HN 0.732 nan 8.190 nan 0.000 0.439 255 H N 0.504 119.648 119.070 0.123 0.000 2.865 255 H HA 0.933 5.490 4.556 0.002 0.000 0.362 255 H C -0.207 175.269 175.328 0.248 0.000 1.114 255 H CA 0.438 56.590 56.048 0.173 0.000 1.208 255 H CB 2.016 31.831 29.762 0.088 0.000 1.727 255 H HN 1.297 nan 8.280 nan 0.000 0.534 256 A N 2.447 125.564 122.820 0.495 0.000 2.498 256 A HA 0.867 5.188 4.320 0.002 0.000 0.298 256 A C -0.842 177.012 177.584 0.450 0.000 1.075 256 A CA -0.707 51.617 52.037 0.479 0.000 0.714 256 A CB 1.813 21.159 19.000 0.577 0.000 1.299 256 A HN 0.677 nan 8.150 nan 0.000 0.407 257 R N 0.261 120.881 120.500 0.200 0.000 2.837 257 R HA 0.740 5.081 4.340 0.002 0.000 0.271 257 R C -1.378 174.665 176.300 -0.428 0.000 0.993 257 R CA -0.549 55.523 56.100 -0.047 0.000 0.931 257 R CB 1.820 32.109 30.300 -0.019 0.000 1.206 257 R HN 0.934 nan 8.270 nan 0.000 0.474 258 H N -0.146 118.546 119.070 -0.630 0.000 3.024 258 H HA 0.586 5.144 4.556 0.002 0.000 0.324 258 H C -2.134 172.891 175.328 -0.504 0.000 1.347 258 H CA -0.397 55.189 56.048 -0.771 0.000 1.182 258 H CB 2.141 31.011 29.762 -1.486 0.000 1.889 258 H HN 0.723 nan 8.280 nan 0.000 0.528 259 A N 3.082 125.477 122.820 -0.710 0.000 2.488 259 A HA 0.602 4.923 4.320 0.002 0.000 0.298 259 A C -2.029 175.328 177.584 -0.379 0.000 1.044 259 A CA -0.525 51.297 52.037 -0.358 0.000 0.693 259 A CB 1.136 20.002 19.000 -0.224 0.000 1.272 259 A HN 0.432 nan 8.150 nan 0.000 0.402 260 Y N 0.814 121.168 120.300 0.090 0.000 2.534 260 Y HA 0.680 5.231 4.550 0.001 0.000 0.329 260 Y C 1.106 177.090 175.900 0.141 0.000 1.154 260 Y CA -0.092 58.081 58.100 0.121 0.000 1.192 260 Y CB 2.045 40.591 38.460 0.143 0.000 1.275 260 Y HN 0.805 nan 8.280 nan 0.000 0.491 261 S N -1.548 114.329 115.700 0.295 0.000 2.689 261 S HA 0.305 4.776 4.470 0.002 0.000 0.306 261 S C 0.539 175.282 174.600 0.238 0.000 1.104 261 S CA -0.834 57.501 58.200 0.224 0.000 0.973 261 S CB 0.980 64.258 63.200 0.130 0.000 1.121 261 S HN 0.859 nan 8.310 nan 0.000 0.523 262 C N 0.824 120.254 119.300 0.217 0.000 2.363 262 C HA -0.145 4.316 4.460 0.002 0.000 0.274 262 C C 2.434 177.527 174.990 0.171 0.000 1.183 262 C CA 1.543 60.691 59.018 0.216 0.000 1.771 262 C CB -1.565 26.283 27.740 0.180 0.000 2.059 262 C HN 1.030 nan 8.230 nan 0.000 0.455 263 D N 0.403 120.883 120.400 0.134 0.000 2.263 263 D HA -0.163 4.478 4.640 0.002 0.000 0.193 263 D C 1.726 178.094 176.300 0.113 0.000 1.013 263 D CA 1.522 55.588 54.000 0.111 0.000 0.892 263 D CB -0.330 40.526 40.800 0.093 0.000 0.909 263 D HN 0.697 nan 8.370 nan 0.000 0.449 264 E N -0.999 119.278 120.200 0.127 0.000 2.501 264 E HA 0.193 4.544 4.350 0.002 0.000 0.200 264 E C 0.112 176.711 176.600 -0.001 0.000 1.016 264 E CA -0.230 56.242 56.400 0.119 0.000 0.921 264 E CB 0.871 30.719 29.700 0.248 0.000 1.034 264 E HN 0.299 nan 8.360 nan 0.000 0.468 265 I N 2.159 122.698 120.570 -0.051 0.000 2.331 265 I HA 0.153 4.324 4.170 0.002 0.000 0.292 265 I C -0.312 175.687 176.117 -0.197 0.000 0.998 265 I CA -0.882 60.267 61.300 -0.251 0.000 1.267 265 I CB 1.122 38.894 38.000 -0.380 0.000 1.386 265 I HN -0.073 nan 8.210 nan 0.000 0.476 266 I N 6.258 126.663 120.570 -0.275 0.000 2.282 266 I HA 0.139 4.310 4.170 0.002 0.000 0.290 266 I C -0.436 175.555 176.117 -0.210 0.000 1.090 266 I CA -1.118 60.085 61.300 -0.161 0.000 1.231 266 I CB -0.337 37.546 38.000 -0.195 0.000 1.434 266 I HN 0.454 nan 8.210 nan 0.000 0.487 267 W N 5.528 126.733 121.300 -0.158 0.000 2.347 267 W HA 0.411 5.072 4.660 0.002 0.000 0.333 267 W C 1.549 177.963 176.519 -0.175 0.000 1.383 267 W CA 1.093 58.345 57.345 -0.156 0.000 1.283 267 W CB 0.099 29.494 29.460 -0.110 0.000 1.253 267 W HN 0.870 nan 8.180 nan 0.000 0.563 268 G N 1.791 110.562 108.800 -0.048 0.000 2.179 268 G HA2 -0.224 3.737 3.960 0.002 0.000 0.260 268 G HA3 -0.224 3.737 3.960 0.002 0.000 0.260 268 G C 0.598 175.313 174.900 -0.309 0.000 0.977 268 G CA -0.251 44.771 45.100 -0.131 0.000 0.641 268 G HN 1.018 nan 8.290 nan 0.000 0.533 269 G N -0.445 108.149 108.800 -0.343 0.000 2.483 269 G HA2 0.531 4.492 3.960 0.002 0.000 0.248 269 G HA3 0.531 4.492 3.960 0.002 0.000 0.248 269 G C -0.568 173.965 174.900 -0.612 0.000 1.248 269 G CA -0.092 44.776 45.100 -0.385 0.000 0.838 269 G HN 0.587 nan 8.290 nan 0.000 0.566 270 H N 0.049 118.992 119.070 -0.210 0.000 2.529 270 H HA 0.347 4.905 4.556 0.002 0.000 0.348 270 H C -0.752 174.469 175.328 -0.179 0.000 1.079 270 H CA -0.549 55.399 56.048 -0.165 0.000 1.198 270 H CB 1.505 31.244 29.762 -0.039 0.000 1.521 270 H HN 0.367 nan 8.280 nan 0.000 0.514 271 F N 1.913 121.874 119.950 0.018 0.000 2.538 271 F HA 0.066 4.594 4.527 0.002 0.000 0.371 271 F C 0.447 176.246 175.800 -0.001 0.000 1.087 271 F CA -0.197 57.773 58.000 -0.049 0.000 1.250 271 F CB 0.447 39.366 39.000 -0.135 0.000 1.110 271 F HN 0.241 nan 8.300 nan 0.000 0.570 272 V N 3.793 123.831 119.914 0.206 0.000 2.585 272 V HA -0.072 4.049 4.120 0.002 0.000 0.296 272 V C 0.351 176.517 176.094 0.120 0.000 1.035 272 V CA -0.439 61.942 62.300 0.135 0.000 1.084 272 V CB 0.505 32.392 31.823 0.107 0.000 0.953 272 V HN 0.582 nan 8.190 nan 0.000 0.483 273 D N 3.790 124.262 120.400 0.120 0.000 2.533 273 D HA -0.039 4.602 4.640 0.002 0.000 0.236 273 D C 0.423 176.782 176.300 0.097 0.000 1.137 273 D CA 0.497 54.581 54.000 0.139 0.000 0.867 273 D CB 1.523 42.414 40.800 0.153 0.000 1.170 273 D HN 0.280 nan 8.370 nan 0.000 0.474 274 V N 4.577 124.518 119.914 0.045 0.000 3.578 274 V HA 0.210 4.331 4.120 0.002 0.000 0.290 274 V C -0.224 175.740 176.094 -0.217 0.000 1.376 274 V CA -0.149 62.095 62.300 -0.094 0.000 1.083 274 V CB -0.424 31.308 31.823 -0.152 0.000 0.911 274 V HN 0.359 nan 8.190 nan 0.000 0.433 275 F N 0.488 120.473 119.950 0.057 0.000 2.420 275 F HA 0.559 5.087 4.527 0.002 0.000 0.342 275 F C 0.743 176.565 175.800 0.036 0.000 1.113 275 F CA -0.319 57.706 58.000 0.042 0.000 1.059 275 F CB 1.726 40.748 39.000 0.036 0.000 1.128 275 F HN -0.114 nan 8.300 nan 0.000 0.475 276 T N 0.539 115.214 114.554 0.203 0.000 2.938 276 T HA 0.486 4.837 4.350 0.002 0.000 0.285 276 T C -0.530 174.235 174.700 0.108 0.000 1.028 276 T CA -0.821 61.354 62.100 0.125 0.000 1.005 276 T CB 1.589 70.504 68.868 0.079 0.000 1.157 276 T HN 0.384 nan 8.240 nan 0.000 0.550 277 T N 2.181 116.778 114.554 0.072 0.000 2.809 277 T HA 0.481 4.832 4.350 0.002 0.000 0.296 277 T C 0.474 175.198 174.700 0.040 0.000 1.015 277 T CA -0.541 61.590 62.100 0.052 0.000 0.954 277 T CB 0.133 69.023 68.868 0.038 0.000 0.950 277 T HN 0.306 nan 8.240 nan 0.000 0.450 278 L N 4.057 125.302 121.223 0.037 0.000 2.435 278 L HA 0.113 4.454 4.340 0.002 0.000 0.258 278 L C -0.761 176.122 176.870 0.022 0.000 1.257 278 L CA -1.294 53.562 54.840 0.028 0.000 0.823 278 L CB -0.145 41.928 42.059 0.024 0.000 1.111 278 L HN 0.395 nan 8.230 nan 0.000 0.543 279 P HA -0.162 nan 4.420 nan 0.000 0.215 279 P C 0.753 178.060 177.300 0.012 0.000 1.157 279 P CA 1.832 64.940 63.100 0.014 0.000 0.874 279 P CB -0.245 31.462 31.700 0.012 0.000 0.790 280 D N -1.599 118.808 120.400 0.012 0.000 2.348 280 D HA 0.228 4.869 4.640 0.002 0.000 0.248 280 D C 1.483 177.789 176.300 0.010 0.000 1.142 280 D CA 0.703 54.709 54.000 0.010 0.000 0.904 280 D CB -1.466 39.339 40.800 0.008 0.000 0.901 280 D HN 0.280 nan 8.370 nan 0.000 0.523 281 G N -1.713 107.095 108.800 0.012 0.000 2.196 281 G HA2 0.023 3.984 3.960 0.002 0.000 0.268 281 G HA3 0.023 3.984 3.960 0.002 0.000 0.268 281 G C 0.846 175.754 174.900 0.012 0.000 0.975 281 G CA 1.306 46.413 45.100 0.011 0.000 0.648 281 G HN 1.366 nan 8.290 nan 0.000 0.538 282 R N -0.426 120.083 120.500 0.015 0.000 2.528 282 R HA 0.926 5.267 4.340 0.002 0.000 0.271 282 R C 0.477 176.795 176.300 0.030 0.000 1.056 282 R CA 1.191 57.302 56.100 0.018 0.000 1.117 282 R CB -0.010 30.300 30.300 0.016 0.000 1.085 282 R HN 1.761 nan 8.270 nan 0.000 0.530 283 R N -0.200 120.320 120.500 0.034 0.000 2.500 283 R HA 0.819 5.160 4.340 0.002 0.000 0.275 283 R C 0.324 176.678 176.300 0.089 0.000 1.051 283 R CA 0.089 56.228 56.100 0.064 0.000 1.088 283 R CB 0.666 30.994 30.300 0.047 0.000 1.063 283 R HN 2.093 nan 8.270 nan 0.000 0.511 284 A N 0.329 123.230 122.820 0.134 0.000 2.593 284 A HA 0.766 5.087 4.320 0.002 0.000 0.290 284 A C -1.692 175.966 177.584 0.124 0.000 1.126 284 A CA -0.529 51.571 52.037 0.106 0.000 0.695 284 A CB 1.865 20.900 19.000 0.058 0.000 1.290 284 A HN 1.480 nan 8.150 nan 0.000 0.414 285 L N 0.795 122.030 121.223 0.019 0.000 2.372 285 L HA 0.688 5.029 4.340 0.002 0.000 0.274 285 L C -1.427 175.379 176.870 -0.107 0.000 0.988 285 L CA -0.136 54.627 54.840 -0.127 0.000 0.833 285 L CB 1.638 43.585 42.059 -0.187 0.000 1.236 285 L HN 0.625 nan 8.230 nan 0.000 0.410 286 D N 4.261 124.599 120.400 -0.103 0.000 2.454 286 D HA 0.259 4.900 4.640 0.002 0.000 0.225 286 D C 0.853 177.142 176.300 -0.018 0.000 1.081 286 D CA -0.094 53.881 54.000 -0.041 0.000 0.864 286 D CB 0.833 41.631 40.800 -0.003 0.000 1.040 286 D HN 0.672 nan 8.370 nan 0.000 0.517 287 L N 2.709 123.919 121.223 -0.021 0.000 2.376 287 L HA 0.094 4.435 4.340 0.002 0.000 0.219 287 L C 2.403 179.345 176.870 0.120 0.000 1.133 287 L CA 0.645 55.501 54.840 0.027 0.000 0.816 287 L CB -0.039 41.972 42.059 -0.080 0.000 0.933 287 L HN 0.520 nan 8.230 nan 0.000 0.449 288 G N 1.368 110.212 108.800 0.073 0.000 2.469 288 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 288 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 288 G C 1.342 176.320 174.900 0.130 0.000 1.136 288 G CA 0.815 45.965 45.100 0.083 0.000 0.759 288 G HN 0.546 nan 8.290 nan 0.000 0.562 289 K N -0.242 120.237 120.400 0.132 0.000 2.493 289 K HA 0.327 4.648 4.320 0.002 0.000 0.207 289 K C 1.293 178.007 176.600 0.189 0.000 1.033 289 K CA -0.636 55.737 56.287 0.143 0.000 1.161 289 K CB -0.022 32.533 32.500 0.092 0.000 0.873 289 K HN 0.201 nan 8.250 nan 0.000 0.491 290 F N 2.528 122.543 119.950 0.107 0.000 2.234 290 F HA -0.093 4.435 4.527 0.002 0.000 0.299 290 F C 1.432 177.238 175.800 0.009 0.000 1.087 290 F CA 1.328 59.332 58.000 0.007 0.000 1.340 290 F CB 0.117 39.083 39.000 -0.056 0.000 1.031 290 F HN 0.241 nan 8.300 nan 0.000 0.500 291 H N -0.725 118.401 119.070 0.093 0.000 2.505 291 H HA 0.207 4.764 4.556 0.002 0.000 0.289 291 H C -0.112 175.281 175.328 0.109 0.000 1.052 291 H CA -0.322 55.775 56.048 0.082 0.000 1.156 291 H CB -0.180 29.670 29.762 0.145 0.000 1.507 291 H HN 0.283 nan 8.280 nan 0.000 0.548 292 E N 1.987 122.314 120.200 0.212 0.000 2.316 292 E HA 0.297 4.648 4.350 0.002 0.000 0.275 292 E C -0.372 176.306 176.600 0.130 0.000 1.029 292 E CA -0.055 56.435 56.400 0.149 0.000 0.871 292 E CB 1.427 31.198 29.700 0.119 0.000 1.022 292 E HN 0.296 nan 8.360 nan 0.000 0.418 293 I N 2.418 123.019 120.570 0.052 0.000 2.478 293 I HA 0.336 4.507 4.170 0.002 0.000 0.287 293 I C -0.210 175.901 176.117 -0.010 0.000 1.042 293 I CA -0.791 60.475 61.300 -0.056 0.000 1.067 293 I CB 1.872 39.743 38.000 -0.215 0.000 1.233 293 I HN 0.470 nan 8.210 nan 0.000 0.431 294 A N 5.910 128.742 122.820 0.020 0.000 2.340 294 A HA 0.694 5.015 4.320 0.002 0.000 0.268 294 A C -0.479 177.155 177.584 0.084 0.000 1.100 294 A CA -0.097 51.986 52.037 0.078 0.000 0.803 294 A CB 1.285 20.351 19.000 0.111 0.000 1.043 294 A HN 0.780 nan 8.150 nan 0.000 0.488 295 Q N -0.002 119.865 119.800 0.113 0.000 2.472 295 Q HA 0.309 4.650 4.340 0.002 0.000 0.281 295 Q C -1.755 174.320 176.000 0.125 0.000 0.997 295 Q CA -0.746 55.097 55.803 0.067 0.000 0.828 295 Q CB 1.704 30.420 28.738 -0.035 0.000 1.443 295 Q HN 0.986 nan 8.270 nan 0.000 0.390 296 H N 2.749 121.797 119.070 -0.036 0.000 2.469 296 H HA 0.433 4.990 4.556 0.002 0.000 0.342 296 H C -1.486 173.788 175.328 -0.089 0.000 1.115 296 H CA -0.147 55.924 56.048 0.038 0.000 1.204 296 H CB 1.023 30.825 29.762 0.067 0.000 1.492 296 H HN 0.683 nan 8.280 nan 0.000 0.499 297 H N 4.067 122.841 119.070 -0.493 0.000 2.495 297 H HA 0.306 4.863 4.556 0.001 0.000 0.348 297 H C -0.610 174.477 175.328 -0.402 0.000 1.113 297 H CA -0.635 55.233 56.048 -0.302 0.000 1.195 297 H CB 1.828 31.481 29.762 -0.182 0.000 1.521 297 H HN 0.595 nan 8.280 nan 0.000 0.509 298 H N 0.990 120.005 119.070 -0.091 0.000 3.099 298 H HA 0.232 4.789 4.556 0.001 0.000 0.342 298 H C 0.346 175.692 175.328 0.028 0.000 1.054 298 H CA 0.801 56.835 56.048 -0.023 0.000 1.328 298 H CB 0.341 30.103 29.762 -0.000 0.000 1.876 298 H HN 1.177 nan 8.280 nan 0.000 0.495 299 H N 0.000 119.248 119.070 0.296 0.000 2.539 299 H HA 0.000 4.557 4.556 0.002 0.000 0.296 299 H CA 0.000 56.173 56.048 0.209 0.000 1.023 299 H CB 0.000 29.919 29.762 0.262 0.000 1.292 299 H HN 0.000 nan 8.280 nan 0.000 0.496