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 1gzb_1_A DATA FIRST_RESID 9 DATA SEQUENCE SVTcPGGQST SNSQccVWFD VLDDLQTNFY QGSKcESPVR KILRIVFHDA DATA SEQUENCE IGFSPALTAA GQFGGGGADG SIIAHSNIEL AFPANGGLTD TIEALRAVGI DATA SEQUENCE NHGVSFGDLI QFATAVGMSN cPGSPRLEFL TGRSNSSQPS PPSLIPGPGN DATA SEQUENCE TVTAILDRMG DAGFSPDEVV DLLAAHSLAS QEGLNSAIFR SPLDSTPQVF DATA SEQUENCE DTQFYIETLL KGTTQPGPSL GFAEELSPFP GEFRMRSDAL LARDSRTAcR DATA SEQUENCE WQSMTSSNEV MGQRYRAAMA KMSVLGFDRN ALTDcSDVIP SAVSNNAAPV DATA SEQUENCE IPGGLTVDDI EVScPSEPFP EIATASGPLP SLAPAP 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.613 174.600 0.022 0.000 1.055 9 S CA 0.000 58.211 58.200 0.018 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 10 V N 2.663 122.596 119.914 0.032 0.000 2.387 10 V HA 0.449 4.571 4.120 0.003 0.000 0.260 10 V C 0.425 176.546 176.094 0.045 0.000 1.054 10 V CA -0.206 62.120 62.300 0.042 0.000 0.967 10 V CB -0.184 31.675 31.823 0.061 0.000 1.036 10 V HN 0.938 nan 8.190 nan 0.000 0.481 11 T N 1.937 116.508 114.554 0.028 0.000 2.855 11 T HA 0.566 4.918 4.350 0.003 0.000 0.281 11 T C -0.073 174.637 174.700 0.017 0.000 1.007 11 T CA -0.625 61.480 62.100 0.008 0.000 1.009 11 T CB 1.308 70.171 68.868 -0.008 0.000 0.983 11 T HN 0.548 nan 8.240 nan 0.000 0.455 12 c N 3.215 121.815 118.600 0.000 0.000 2.345 12 c HA 0.409 4.981 4.570 0.003 0.000 0.369 12 c C -0.581 173.503 174.090 -0.011 0.000 1.273 12 c CA -1.192 55.154 56.329 0.028 0.000 2.310 12 c CB 0.767 43.324 42.510 0.077 0.000 2.219 12 c HN 0.728 nan 8.230 nan 0.000 0.587 13 P HA -0.045 nan 4.420 nan 0.000 0.218 13 P C 1.159 178.444 177.300 -0.024 0.000 1.146 13 P CA 1.487 64.586 63.100 -0.001 0.000 0.813 13 P CB 0.023 31.733 31.700 0.016 0.000 0.778 14 G N -2.303 106.465 108.800 -0.054 0.000 3.042 14 G HA2 0.296 4.258 3.960 0.003 0.000 0.212 14 G HA3 0.296 4.258 3.960 0.003 0.000 0.212 14 G C 1.102 175.931 174.900 -0.118 0.000 1.166 14 G CA 0.396 45.446 45.100 -0.083 0.000 0.767 14 G HN 0.386 nan 8.290 nan 0.000 0.546 15 G N -0.891 107.842 108.800 -0.112 0.000 2.195 15 G HA2 -0.254 3.708 3.960 0.003 0.000 0.246 15 G HA3 -0.254 3.708 3.960 0.003 0.000 0.246 15 G C 0.353 175.168 174.900 -0.143 0.000 0.984 15 G CA 0.289 45.328 45.100 -0.101 0.000 0.633 15 G HN 0.622 nan 8.290 nan 0.000 0.525 16 Q N 0.784 120.424 119.800 -0.268 0.000 2.312 16 Q HA 0.673 5.015 4.340 0.003 0.000 0.236 16 Q C 0.096 175.988 176.000 -0.180 0.000 0.965 16 Q CA 0.181 55.786 55.803 -0.331 0.000 0.894 16 Q CB 1.245 29.490 28.738 -0.821 0.000 1.225 16 Q HN 0.281 nan 8.270 nan 0.000 0.478 17 S N 0.440 116.096 115.700 -0.073 0.000 2.437 17 S HA 0.644 5.116 4.470 0.003 0.000 0.305 17 S C -0.540 174.134 174.600 0.122 0.000 1.109 17 S CA -0.785 57.428 58.200 0.023 0.000 1.099 17 S CB 1.604 64.816 63.200 0.020 0.000 1.004 17 S HN 0.582 nan 8.310 nan 0.000 0.475 18 T N 0.295 114.945 114.554 0.160 0.000 2.864 18 T HA 0.434 4.786 4.350 0.003 0.000 0.289 18 T C 1.325 176.095 174.700 0.118 0.000 1.082 18 T CA -0.244 61.974 62.100 0.197 0.000 1.009 18 T CB 1.106 70.170 68.868 0.327 0.000 1.234 18 T HN 0.521 nan 8.240 nan 0.000 0.526 19 S N 1.728 117.487 115.700 0.097 0.000 2.406 19 S HA 0.084 4.556 4.470 0.003 0.000 0.228 19 S C 0.809 175.441 174.600 0.053 0.000 1.020 19 S CA 0.388 58.623 58.200 0.059 0.000 0.965 19 S CB -0.262 62.962 63.200 0.040 0.000 0.798 19 S HN 0.701 nan 8.310 nan 0.000 0.488 20 N N -0.092 118.648 118.700 0.066 0.000 2.494 20 N HA 0.217 4.958 4.740 0.003 0.000 0.270 20 N C 0.420 175.974 175.510 0.074 0.000 1.285 20 N CA 0.329 53.411 53.050 0.053 0.000 0.812 20 N CB 1.962 40.467 38.487 0.030 0.000 1.557 20 N HN 0.129 nan 8.380 nan 0.000 0.487 21 S N 1.383 117.119 115.700 0.061 0.000 2.423 21 S HA -0.140 4.332 4.470 0.003 0.000 0.231 21 S C 1.296 175.940 174.600 0.073 0.000 1.014 21 S CA 0.944 59.185 58.200 0.067 0.000 0.965 21 S CB -0.205 63.021 63.200 0.044 0.000 0.785 21 S HN 0.679 nan 8.310 nan 0.000 0.495 22 Q N -0.121 119.720 119.800 0.068 0.000 2.437 22 Q HA 0.011 4.353 4.340 0.003 0.000 0.210 22 Q C 1.705 177.807 176.000 0.171 0.000 0.972 22 Q CA 1.078 56.934 55.803 0.089 0.000 0.903 22 Q CB -0.515 28.268 28.738 0.075 0.000 0.967 22 Q HN 0.701 nan 8.270 nan 0.000 0.486 23 c N -1.278 117.420 118.600 0.164 0.000 2.495 23 c HA -0.017 4.555 4.570 0.003 0.000 0.275 23 c C 2.587 176.767 174.090 0.150 0.000 1.392 23 c CA -0.469 55.987 56.329 0.212 0.000 1.766 23 c CB -0.779 41.797 42.510 0.109 0.000 1.933 23 c HN 0.641 nan 8.230 nan 0.000 0.519 24 c N 0.167 118.872 118.600 0.175 0.000 2.401 24 c HA -0.133 4.439 4.570 0.003 0.000 0.276 24 c C 2.782 176.940 174.090 0.113 0.000 1.233 24 c CA 1.387 57.867 56.329 0.253 0.000 1.753 24 c CB -1.527 41.100 42.510 0.195 0.000 2.029 24 c HN 0.546 nan 8.230 nan 0.000 0.478 25 V N -0.395 119.464 119.914 -0.093 0.000 2.469 25 V HA -0.227 3.895 4.120 0.003 0.000 0.251 25 V C 1.939 177.759 176.094 -0.456 0.000 1.064 25 V CA 1.949 64.079 62.300 -0.283 0.000 1.066 25 V CB -0.436 31.110 31.823 -0.461 0.000 0.667 25 V HN 0.786 nan 8.190 nan 0.000 0.461 26 W N -0.880 120.211 121.300 -0.348 0.000 2.392 26 W HA -0.075 4.587 4.660 0.003 0.000 0.279 26 W C 2.098 178.349 176.519 -0.448 0.000 1.225 26 W CA 0.823 57.781 57.345 -0.646 0.000 1.233 26 W CB -0.599 28.383 29.460 -0.796 0.000 1.122 26 W HN 0.282 nan 8.180 nan 0.000 0.561 27 F N 0.563 120.566 119.950 0.088 0.000 2.216 27 F HA -0.214 4.315 4.527 0.003 0.000 0.300 27 F C 1.965 177.785 175.800 0.032 0.000 1.085 27 F CA 1.304 59.362 58.000 0.097 0.000 1.326 27 F CB -0.904 38.141 39.000 0.074 0.000 1.027 27 F HN -0.139 nan 8.300 nan 0.000 0.497 28 D N -0.310 120.137 120.400 0.078 0.000 2.137 28 D HA -0.113 4.529 4.640 0.003 0.000 0.202 28 D C 2.574 178.756 176.300 -0.196 0.000 0.970 28 D CA 1.438 55.431 54.000 -0.011 0.000 0.837 28 D CB -0.724 40.069 40.800 -0.012 0.000 0.981 28 D HN 0.279 nan 8.370 nan 0.000 0.475 29 V N 0.804 120.460 119.914 -0.429 0.000 2.667 29 V HA -0.071 4.050 4.120 0.003 0.000 0.252 29 V C 1.995 178.114 176.094 0.042 0.000 1.065 29 V CA 0.774 62.771 62.300 -0.505 0.000 1.083 29 V CB -0.273 31.173 31.823 -0.629 0.000 0.692 29 V HN 0.122 nan 8.190 nan 0.000 0.468 30 L N 0.713 122.090 121.223 0.256 0.000 2.012 30 L HA -0.150 4.192 4.340 0.003 0.000 0.210 30 L C 2.345 179.329 176.870 0.190 0.000 1.073 30 L CA 2.911 57.956 54.840 0.342 0.000 0.748 30 L CB -1.256 41.035 42.059 0.385 0.000 0.891 30 L HN 0.379 nan 8.230 nan 0.000 0.431 31 D N -0.051 120.438 120.400 0.148 0.000 2.117 31 D HA -0.204 4.438 4.640 0.003 0.000 0.197 31 D C 1.887 178.257 176.300 0.116 0.000 0.987 31 D CA 1.314 55.389 54.000 0.125 0.000 0.829 31 D CB -0.241 40.626 40.800 0.112 0.000 0.961 31 D HN 0.411 nan 8.370 nan 0.000 0.460 32 D N 0.555 121.016 120.400 0.103 0.000 2.092 32 D HA -0.123 4.519 4.640 0.003 0.000 0.193 32 D C 2.320 178.690 176.300 0.116 0.000 0.994 32 D CA 0.673 54.745 54.000 0.120 0.000 0.828 32 D CB -0.302 40.597 40.800 0.166 0.000 0.963 32 D HN 0.160 nan 8.370 nan 0.000 0.450 33 L N 0.152 121.443 121.223 0.113 0.000 2.012 33 L HA -0.198 4.144 4.340 0.003 0.000 0.210 33 L C 2.796 179.787 176.870 0.202 0.000 1.073 33 L CA 1.102 56.010 54.840 0.113 0.000 0.748 33 L CB -0.457 41.672 42.059 0.118 0.000 0.891 33 L HN 0.125 nan 8.230 nan 0.000 0.431 34 Q N -0.594 119.350 119.800 0.239 0.000 2.050 34 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 34 Q C 2.218 178.324 176.000 0.177 0.000 0.980 34 Q CA 2.118 58.071 55.803 0.251 0.000 0.840 34 Q CB -0.620 28.218 28.738 0.167 0.000 0.898 34 Q HN 0.483 nan 8.270 nan 0.000 0.424 35 T N 1.080 115.712 114.554 0.131 0.000 2.777 35 T HA -0.074 4.278 4.350 0.003 0.000 0.266 35 T C 1.351 176.104 174.700 0.088 0.000 1.040 35 T CA 1.658 63.816 62.100 0.097 0.000 1.141 35 T CB -0.064 68.855 68.868 0.084 0.000 0.868 35 T HN 0.351 nan 8.240 nan 0.000 0.444 36 N N -0.246 118.511 118.700 0.096 0.000 2.638 36 N HA 0.232 4.974 4.740 0.003 0.000 0.220 36 N C 1.369 176.917 175.510 0.064 0.000 1.031 36 N CA -0.008 53.088 53.050 0.077 0.000 1.062 36 N CB -0.339 38.198 38.487 0.083 0.000 1.406 36 N HN 0.093 nan 8.380 nan 0.000 0.495 37 F N 0.938 120.811 119.950 -0.128 0.000 2.120 37 F HA -0.187 4.342 4.527 0.003 0.000 0.300 37 F C 0.973 176.580 175.800 -0.320 0.000 1.095 37 F CA 1.569 59.403 58.000 -0.276 0.000 1.249 37 F CB -0.141 38.589 39.000 -0.450 0.000 0.995 37 F HN 0.153 nan 8.300 nan 0.000 0.480 38 Y N 0.820 121.149 120.300 0.049 0.000 2.470 38 Y HA 0.196 4.748 4.550 0.003 0.000 0.284 38 Y C 0.620 176.491 175.900 -0.048 0.000 1.188 38 Y CA -0.305 57.761 58.100 -0.057 0.000 1.269 38 Y CB -1.229 37.246 38.460 0.026 0.000 1.094 38 Y HN 0.192 nan 8.280 nan 0.000 0.518 39 Q N 0.125 119.965 119.800 0.066 0.000 2.439 39 Q HA -0.232 4.110 4.340 0.003 0.000 0.325 39 Q C 0.939 176.974 176.000 0.057 0.000 1.372 39 Q CA 0.798 56.626 55.803 0.040 0.000 0.909 39 Q CB -1.896 26.844 28.738 0.003 0.000 1.167 39 Q HN 0.741 nan 8.270 nan 0.000 0.418 40 G N -0.628 108.219 108.800 0.079 0.000 2.270 40 G HA2 -0.211 3.751 3.960 0.003 0.000 0.224 40 G HA3 -0.211 3.751 3.960 0.003 0.000 0.224 40 G C 0.151 175.089 174.900 0.063 0.000 1.079 40 G CA -0.098 45.039 45.100 0.063 0.000 0.807 40 G HN 0.880 nan 8.290 nan 0.000 0.492 41 S N -1.338 114.424 115.700 0.102 0.000 3.631 41 S HA -0.197 4.275 4.470 0.003 0.000 0.366 41 S C 0.855 175.453 174.600 -0.003 0.000 0.993 41 S CA 1.897 60.134 58.200 0.062 0.000 1.167 41 S CB -0.685 62.534 63.200 0.031 0.000 0.909 41 S HN 1.015 nan 8.310 nan 0.000 0.478 42 K N -0.156 120.257 120.400 0.021 0.000 2.090 42 K HA 0.502 4.824 4.320 0.003 0.000 0.249 42 K C 0.276 176.833 176.600 -0.073 0.000 0.995 42 K CA -0.494 55.784 56.287 -0.016 0.000 0.914 42 K CB 1.221 33.727 32.500 0.010 0.000 1.057 42 K HN 0.348 nan 8.250 nan 0.000 0.462 43 c N 2.829 121.389 118.600 -0.068 0.000 2.717 43 c HA 0.343 4.915 4.570 0.003 0.000 0.306 43 c C -0.388 173.671 174.090 -0.051 0.000 1.225 43 c CA -0.148 56.127 56.329 -0.089 0.000 1.658 43 c CB -1.595 40.867 42.510 -0.081 0.000 1.714 43 c HN 0.729 nan 8.230 nan 0.000 0.463 44 E N 0.414 120.592 120.200 -0.036 0.000 2.475 44 E HA 0.267 4.619 4.350 0.003 0.000 0.221 44 E C 0.871 177.449 176.600 -0.036 0.000 0.793 44 E CA -0.467 55.914 56.400 -0.032 0.000 0.922 44 E CB 0.738 30.423 29.700 -0.025 0.000 1.778 44 E HN 0.196 nan 8.360 nan 0.000 0.392 45 S N 0.415 116.087 115.700 -0.047 0.000 2.389 45 S HA -0.143 4.329 4.470 0.003 0.000 0.231 45 S C -1.039 173.524 174.600 -0.061 0.000 1.052 45 S CA 2.256 60.421 58.200 -0.059 0.000 1.053 45 S CB -1.021 62.146 63.200 -0.055 0.000 0.886 45 S HN 0.217 nan 8.310 nan 0.000 0.456 46 P HA -0.053 nan 4.420 nan 0.000 0.216 46 P C 1.530 178.888 177.300 0.097 0.000 1.150 46 P CA 0.972 63.930 63.100 -0.236 0.000 0.843 46 P CB -0.071 31.244 31.700 -0.642 0.000 0.787 47 V N -0.333 119.684 119.914 0.172 0.000 2.427 47 V HA -0.198 3.924 4.120 0.003 0.000 0.248 47 V C 2.403 178.549 176.094 0.086 0.000 1.051 47 V CA 1.668 64.064 62.300 0.161 0.000 1.048 47 V CB -0.931 30.870 31.823 -0.038 0.000 0.666 47 V HN 0.090 nan 8.190 nan 0.000 0.456 48 R N 0.114 120.632 120.500 0.030 0.000 2.075 48 R HA -0.090 4.252 4.340 0.003 0.000 0.232 48 R C 2.410 178.721 176.300 0.018 0.000 1.126 48 R CA 0.978 57.079 56.100 0.002 0.000 0.963 48 R CB -0.307 29.969 30.300 -0.040 0.000 0.858 48 R HN 0.397 nan 8.270 nan 0.000 0.435 49 K N 0.777 121.197 120.400 0.033 0.000 2.057 49 K HA -0.058 4.264 4.320 0.003 0.000 0.206 49 K C 2.056 178.707 176.600 0.085 0.000 1.050 49 K CA 0.707 57.022 56.287 0.046 0.000 0.935 49 K CB -0.318 32.216 32.500 0.057 0.000 0.715 49 K HN 0.147 nan 8.250 nan 0.000 0.439 50 I N 1.521 122.189 120.570 0.162 0.000 2.286 50 I HA -0.209 3.963 4.170 0.003 0.000 0.248 50 I C 2.147 178.321 176.117 0.096 0.000 1.115 50 I CA 1.009 62.412 61.300 0.170 0.000 1.392 50 I CB -0.488 37.699 38.000 0.312 0.000 1.065 50 I HN 0.095 nan 8.210 nan 0.000 0.418 51 L N -0.223 121.048 121.223 0.079 0.000 2.141 51 L HA -0.201 4.141 4.340 0.003 0.000 0.209 51 L C 2.662 179.559 176.870 0.046 0.000 1.094 51 L CA 1.083 55.962 54.840 0.064 0.000 0.763 51 L CB -0.458 41.633 42.059 0.054 0.000 0.908 51 L HN 0.172 nan 8.230 nan 0.000 0.437 52 R N -0.141 120.350 120.500 -0.014 0.000 2.073 52 R HA -0.081 4.261 4.340 0.003 0.000 0.229 52 R C 2.282 178.393 176.300 -0.314 0.000 1.120 52 R CA 1.165 57.160 56.100 -0.175 0.000 0.967 52 R CB -0.268 29.902 30.300 -0.217 0.000 0.862 52 R HN 0.285 nan 8.270 nan 0.000 0.436 53 I N -0.046 120.456 120.570 -0.112 0.000 2.179 53 I HA -0.279 3.893 4.170 0.003 0.000 0.242 53 I C 2.424 178.559 176.117 0.030 0.000 1.088 53 I CA 1.110 62.388 61.300 -0.036 0.000 1.357 53 I CB -0.281 37.733 38.000 0.024 0.000 1.051 53 I HN 0.043 nan 8.210 nan 0.000 0.409 54 V N 0.562 120.516 119.914 0.067 0.000 2.407 54 V HA -0.307 3.815 4.120 0.003 0.000 0.248 54 V C 2.258 178.454 176.094 0.171 0.000 1.055 54 V CA 1.865 64.229 62.300 0.106 0.000 1.049 54 V CB -0.417 31.461 31.823 0.091 0.000 0.662 54 V HN 0.411 nan 8.190 nan 0.000 0.455 55 F N 1.397 121.359 119.950 0.019 0.000 2.084 55 F HA -0.128 4.401 4.527 0.003 0.000 0.296 55 F C 2.325 178.251 175.800 0.210 0.000 1.111 55 F CA 2.225 60.272 58.000 0.078 0.000 1.224 55 F CB -1.067 37.964 39.000 0.051 0.000 0.991 55 F HN 0.412 nan 8.300 nan 0.000 0.471 56 H N -1.615 117.392 119.070 -0.106 0.000 2.491 56 H HA -0.125 4.433 4.556 0.003 0.000 0.290 56 H C 1.640 176.949 175.328 -0.032 0.000 1.050 56 H CA 0.793 56.736 56.048 -0.175 0.000 1.309 56 H CB 0.010 29.751 29.762 -0.035 0.000 1.392 56 H HN 0.317 nan 8.280 nan 0.000 0.554 57 D N 0.741 121.228 120.400 0.146 0.000 2.110 57 D HA -0.066 4.576 4.640 0.003 0.000 0.202 57 D C 2.345 178.736 176.300 0.152 0.000 0.975 57 D CA 1.198 55.286 54.000 0.146 0.000 0.839 57 D CB -0.136 40.744 40.800 0.133 0.000 0.996 57 D HN 0.271 nan 8.370 nan 0.000 0.464 58 A N 0.036 122.947 122.820 0.151 0.000 1.930 58 A HA -0.041 4.281 4.320 0.003 0.000 0.217 58 A C 2.197 179.894 177.584 0.189 0.000 1.175 58 A CA 0.828 52.967 52.037 0.170 0.000 0.627 58 A CB -0.704 18.411 19.000 0.191 0.000 0.815 58 A HN 0.345 nan 8.150 nan 0.000 0.443 59 I N 0.376 121.026 120.570 0.134 0.000 3.083 59 I HA -0.007 4.165 4.170 0.003 0.000 0.273 59 I C 1.515 177.712 176.117 0.134 0.000 1.297 59 I CA 0.334 61.714 61.300 0.133 0.000 1.452 59 I CB -0.380 37.547 38.000 -0.121 0.000 1.078 59 I HN 0.188 nan 8.210 nan 0.000 0.484 60 G N 0.742 109.626 108.800 0.139 0.000 2.985 60 G HA2 0.250 4.212 3.960 0.003 0.000 0.282 60 G HA3 0.250 4.212 3.960 0.003 0.000 0.282 60 G C -0.839 174.171 174.900 0.184 0.000 0.791 60 G CA -0.059 45.119 45.100 0.129 0.000 1.934 60 G HN 0.155 nan 8.290 nan 0.000 0.563 61 F N 1.749 121.681 119.950 -0.030 0.000 2.722 61 F HA 0.557 5.086 4.527 0.003 0.000 0.336 61 F C -0.849 174.910 175.800 -0.068 0.000 1.216 61 F CA -1.208 56.752 58.000 -0.067 0.000 1.065 61 F CB 1.989 40.987 39.000 -0.003 0.000 1.325 61 F HN 0.140 nan 8.300 nan 0.000 0.524 62 S N 7.883 123.206 115.700 -0.628 0.000 2.789 62 S HA 0.461 4.932 4.470 0.003 0.000 0.286 62 S C -2.342 171.934 174.600 -0.539 0.000 1.153 62 S CA -1.323 56.592 58.200 -0.475 0.000 1.084 62 S CB 1.522 64.568 63.200 -0.256 0.000 1.036 62 S HN 0.436 nan 8.310 nan 0.000 0.484 63 P HA -0.102 nan 4.420 nan 0.000 0.216 63 P C 1.476 178.649 177.300 -0.211 0.000 1.153 63 P CA 1.641 64.535 63.100 -0.343 0.000 0.858 63 P CB 0.156 31.719 31.700 -0.229 0.000 0.789 64 A N -1.251 121.469 122.820 -0.167 0.000 1.940 64 A HA -0.186 4.136 4.320 0.003 0.000 0.219 64 A C 2.073 179.589 177.584 -0.113 0.000 1.176 64 A CA 1.503 53.473 52.037 -0.111 0.000 0.631 64 A CB -1.560 17.389 19.000 -0.084 0.000 0.814 64 A HN 0.092 nan 8.150 nan 0.000 0.446 65 L N -0.550 120.585 121.223 -0.148 0.000 2.072 65 L HA -0.084 4.258 4.340 0.003 0.000 0.205 65 L C 2.720 179.519 176.870 -0.119 0.000 1.079 65 L CA 2.345 57.108 54.840 -0.127 0.000 0.752 65 L CB -1.072 40.892 42.059 -0.159 0.000 0.906 65 L HN 0.369 nan 8.230 nan 0.000 0.436 66 T N -0.507 113.948 114.554 -0.165 0.000 2.684 66 T HA -0.245 4.107 4.350 0.003 0.000 0.267 66 T C 1.911 176.566 174.700 -0.075 0.000 1.036 66 T CA 1.507 63.533 62.100 -0.123 0.000 1.148 66 T CB -0.439 68.324 68.868 -0.175 0.000 0.863 66 T HN 0.436 nan 8.240 nan 0.000 0.436 67 A N 1.252 124.022 122.820 -0.083 0.000 1.972 67 A HA 0.215 4.537 4.320 0.003 0.000 0.219 67 A C 2.256 179.816 177.584 -0.041 0.000 1.169 67 A CA 1.550 53.554 52.037 -0.055 0.000 0.635 67 A CB -0.725 18.241 19.000 -0.056 0.000 0.810 67 A HN 0.511 nan 8.150 nan 0.000 0.446 68 A N -1.248 121.545 122.820 -0.044 0.000 2.310 68 A HA 0.434 4.756 4.320 0.003 0.000 0.230 68 A C 1.602 179.174 177.584 -0.020 0.000 1.294 68 A CA 0.934 52.953 52.037 -0.030 0.000 0.898 68 A CB -1.388 17.591 19.000 -0.034 0.000 0.917 68 A HN 1.859 nan 8.150 nan 0.000 0.491 69 G N -1.035 107.755 108.800 -0.017 0.000 2.168 69 G HA2 -0.266 3.696 3.960 0.003 0.000 0.257 69 G HA3 -0.266 3.696 3.960 0.003 0.000 0.257 69 G C 0.043 174.950 174.900 0.012 0.000 0.997 69 G CA 0.614 45.714 45.100 -0.001 0.000 0.708 69 G HN 0.663 nan 8.290 nan 0.000 0.520 70 Q N -1.316 118.487 119.800 0.006 0.000 2.248 70 Q HA 0.604 4.946 4.340 0.003 0.000 0.263 70 Q C -0.146 175.897 176.000 0.071 0.000 1.007 70 Q CA -1.190 54.633 55.803 0.033 0.000 0.877 70 Q CB 1.551 30.293 28.738 0.006 0.000 1.315 70 Q HN 0.248 nan 8.270 nan 0.000 0.454 71 F N 0.769 120.701 119.950 -0.030 0.000 2.578 71 F HA 0.168 4.697 4.527 0.003 0.000 0.381 71 F C 0.927 176.701 175.800 -0.043 0.000 1.069 71 F CA 0.294 58.277 58.000 -0.029 0.000 1.231 71 F CB 0.635 39.626 39.000 -0.015 0.000 1.086 71 F HN 0.644 nan 8.300 nan 0.000 0.564 72 G N 3.180 111.580 108.800 -0.667 0.000 3.126 72 G HA2 0.442 4.404 3.960 0.003 0.000 0.224 72 G HA3 0.442 4.404 3.960 0.003 0.000 0.224 72 G C 0.420 174.850 174.900 -0.783 0.000 1.142 72 G CA 0.200 44.937 45.100 -0.605 0.000 0.759 72 G HN 1.433 nan 8.290 nan 0.000 0.550 73 G N -1.766 106.180 108.800 -1.424 0.000 2.674 73 G HA2 0.329 4.291 3.960 0.003 0.000 0.686 73 G HA3 0.329 4.291 3.960 0.003 0.000 0.686 73 G C 0.616 175.409 174.900 -0.177 0.000 1.195 73 G CA -0.252 44.464 45.100 -0.639 0.000 0.776 73 G HN 0.878 nan 8.290 nan 0.000 0.654 74 G N -0.116 108.780 108.800 0.160 0.000 3.042 74 G HA2 0.618 4.580 3.960 0.003 0.000 0.212 74 G HA3 0.618 4.580 3.960 0.003 0.000 0.212 74 G C 1.647 176.663 174.900 0.193 0.000 1.166 74 G CA 1.684 46.922 45.100 0.229 0.000 0.767 74 G HN 2.644 nan 8.290 nan 0.000 0.546 75 G N 0.166 109.112 108.800 0.244 0.000 2.514 75 G HA2 0.112 4.074 3.960 0.003 0.000 0.265 75 G HA3 0.112 4.074 3.960 0.003 0.000 0.265 75 G C 0.821 175.849 174.900 0.214 0.000 1.150 75 G CA 0.257 45.441 45.100 0.140 0.000 0.959 75 G HN 1.331 nan 8.290 nan 0.000 0.556 76 A N 1.262 124.227 122.820 0.242 0.000 3.077 76 A HA 0.503 4.824 4.320 0.003 0.000 0.255 76 A C 1.128 178.883 177.584 0.286 0.000 1.728 76 A CA 1.314 53.484 52.037 0.222 0.000 1.383 76 A CB -0.651 18.427 19.000 0.131 0.000 1.097 76 A HN 1.057 nan 8.150 nan 0.000 0.634 77 D N -0.852 119.753 120.400 0.342 0.000 2.395 77 D HA 0.204 4.846 4.640 0.003 0.000 0.213 77 D C 1.044 177.514 176.300 0.283 0.000 1.110 77 D CA 0.437 54.661 54.000 0.375 0.000 0.835 77 D CB -0.405 40.652 40.800 0.429 0.000 0.965 77 D HN 0.738 nan 8.370 nan 0.000 0.505 78 G N 1.039 109.982 108.800 0.238 0.000 2.168 78 G HA2 -0.380 3.582 3.960 0.003 0.000 0.257 78 G HA3 -0.380 3.582 3.960 0.003 0.000 0.257 78 G C 1.168 176.208 174.900 0.233 0.000 0.997 78 G CA 0.994 46.235 45.100 0.235 0.000 0.708 78 G HN 0.636 nan 8.290 nan 0.000 0.520 79 S N -0.610 115.246 115.700 0.260 0.000 2.419 79 S HA 0.007 4.479 4.470 0.003 0.000 0.233 79 S C 2.196 176.919 174.600 0.204 0.000 1.016 79 S CA 1.238 59.632 58.200 0.324 0.000 0.974 79 S CB -0.120 63.292 63.200 0.353 0.000 0.786 79 S HN 0.915 nan 8.310 nan 0.000 0.492 80 I N 0.621 121.261 120.570 0.116 0.000 2.614 80 I HA -0.063 4.109 4.170 0.003 0.000 0.258 80 I C 1.819 177.906 176.117 -0.049 0.000 1.189 80 I CA 1.136 62.456 61.300 0.033 0.000 1.462 80 I CB -0.039 37.991 38.000 0.050 0.000 1.092 80 I HN 0.341 nan 8.210 nan 0.000 0.442 81 I N 0.025 120.523 120.570 -0.120 0.000 2.512 81 I HA -0.051 4.121 4.170 0.003 0.000 0.247 81 I C 2.670 178.596 176.117 -0.319 0.000 1.094 81 I CA 0.904 62.001 61.300 -0.337 0.000 1.427 81 I CB -0.683 36.885 38.000 -0.720 0.000 1.149 81 I HN 0.129 nan 8.210 nan 0.000 0.438 82 A N 0.250 122.949 122.820 -0.201 0.000 1.940 82 A HA -0.188 4.134 4.320 0.003 0.000 0.219 82 A C 1.457 178.814 177.584 -0.378 0.000 1.176 82 A CA 1.543 53.468 52.037 -0.187 0.000 0.631 82 A CB -0.630 18.257 19.000 -0.188 0.000 0.814 82 A HN 0.499 nan 8.150 nan 0.000 0.446 83 H N -0.563 118.516 119.070 0.015 0.000 2.528 83 H HA 0.205 4.763 4.556 0.003 0.000 0.256 83 H C 1.500 176.788 175.328 -0.067 0.000 1.204 83 H CA 0.512 56.555 56.048 -0.008 0.000 0.955 83 H CB 0.083 29.857 29.762 0.021 0.000 1.817 83 H HN 0.647 nan 8.280 nan 0.000 0.579 84 S N 0.656 116.348 115.700 -0.014 0.000 2.382 84 S HA -0.252 4.220 4.470 0.003 0.000 0.228 84 S C 1.836 176.397 174.600 -0.065 0.000 1.027 84 S CA 1.445 59.606 58.200 -0.065 0.000 0.991 84 S CB -0.412 62.736 63.200 -0.087 0.000 0.823 84 S HN 0.703 nan 8.310 nan 0.000 0.469 85 N N 2.208 120.891 118.700 -0.028 0.000 2.205 85 N HA -0.155 4.587 4.740 0.003 0.000 0.186 85 N C 1.809 177.295 175.510 -0.041 0.000 1.015 85 N CA 1.500 54.537 53.050 -0.022 0.000 0.862 85 N CB -0.619 37.872 38.487 0.007 0.000 0.986 85 N HN 0.709 nan 8.380 nan 0.000 0.429 86 I N -1.391 119.145 120.570 -0.056 0.000 2.810 86 I HA 0.142 4.314 4.170 0.003 0.000 0.262 86 I C 1.758 177.653 176.117 -0.370 0.000 1.131 86 I CA 0.653 61.890 61.300 -0.104 0.000 1.453 86 I CB -0.082 37.904 38.000 -0.024 0.000 1.161 86 I HN 0.012 nan 8.210 nan 0.000 0.444 87 E N 1.227 121.125 120.200 -0.504 0.000 2.150 87 E HA -0.063 4.289 4.350 0.003 0.000 0.193 87 E C 2.000 178.156 176.600 -0.739 0.000 0.985 87 E CA 1.107 56.881 56.400 -1.043 0.000 0.814 87 E CB -0.150 29.226 29.700 -0.541 0.000 0.752 87 E HN 0.537 nan 8.360 nan 0.000 0.466 88 L N 0.180 121.209 121.223 -0.322 0.000 2.610 88 L HA 0.047 4.389 4.340 0.003 0.000 0.232 88 L C 2.054 178.875 176.870 -0.081 0.000 1.149 88 L CA 0.055 54.807 54.840 -0.146 0.000 0.872 88 L CB -0.235 41.780 42.059 -0.074 0.000 0.992 88 L HN 0.093 nan 8.230 nan 0.000 0.447 89 A N -0.496 122.257 122.820 -0.111 0.000 2.132 89 A HA 0.058 4.380 4.320 0.003 0.000 0.213 89 A C 0.737 178.414 177.584 0.154 0.000 1.154 89 A CA -0.069 51.980 52.037 0.019 0.000 0.753 89 A CB -0.095 18.925 19.000 0.034 0.000 0.826 89 A HN 0.128 nan 8.150 nan 0.000 0.469 90 F N 0.172 120.124 119.950 0.004 0.000 2.553 90 F HA 0.232 4.760 4.527 0.003 0.000 0.356 90 F C -1.132 174.656 175.800 -0.020 0.000 1.142 90 F CA -2.100 55.892 58.000 -0.013 0.000 1.322 90 F CB -0.250 38.733 39.000 -0.028 0.000 1.126 90 F HN 0.010 nan 8.300 nan 0.000 0.599 91 P HA -0.198 nan 4.420 nan 0.000 0.216 91 P C 1.048 178.385 177.300 0.063 0.000 1.154 91 P CA 2.420 65.552 63.100 0.054 0.000 0.865 91 P CB 0.115 31.815 31.700 -0.000 0.000 0.789 92 A N -1.553 121.298 122.820 0.051 0.000 2.235 92 A HA -0.002 4.320 4.320 0.003 0.000 0.208 92 A C 1.346 178.988 177.584 0.096 0.000 1.172 92 A CA 0.723 52.770 52.037 0.015 0.000 0.786 92 A CB -0.819 18.055 19.000 -0.210 0.000 0.804 92 A HN 0.101 nan 8.150 nan 0.000 0.479 93 N N 0.311 119.094 118.700 0.139 0.000 2.338 93 N HA 0.165 4.907 4.740 0.003 0.000 0.251 93 N C 0.488 176.070 175.510 0.120 0.000 1.199 93 N CA 0.348 53.505 53.050 0.178 0.000 0.879 93 N CB 0.729 39.291 38.487 0.125 0.000 1.159 93 N HN 0.363 nan 8.380 nan 0.000 0.514 94 G N -1.306 107.560 108.800 0.109 0.000 2.539 94 G HA2 0.422 4.384 3.960 0.003 0.000 0.258 94 G HA3 0.422 4.384 3.960 0.003 0.000 0.258 94 G C 0.967 175.915 174.900 0.081 0.000 1.202 94 G CA 0.153 45.300 45.100 0.078 0.000 0.851 94 G HN 0.205 nan 8.290 nan 0.000 0.556 95 G N -0.530 108.309 108.800 0.065 0.000 2.179 95 G HA2 -0.252 3.710 3.960 0.003 0.000 0.257 95 G HA3 -0.252 3.710 3.960 0.003 0.000 0.257 95 G C 0.793 175.728 174.900 0.058 0.000 1.010 95 G CA 0.706 45.844 45.100 0.063 0.000 0.736 95 G HN 0.709 nan 8.290 nan 0.000 0.513 96 L N -0.277 120.980 121.223 0.057 0.000 2.731 96 L HA 0.124 4.466 4.340 0.003 0.000 0.240 96 L C 2.613 179.506 176.870 0.038 0.000 1.120 96 L CA 0.807 55.679 54.840 0.053 0.000 0.913 96 L CB -0.103 41.994 42.059 0.064 0.000 1.213 96 L HN 0.228 nan 8.230 nan 0.000 0.515 97 T N -0.515 114.056 114.554 0.029 0.000 2.665 97 T HA -0.198 4.154 4.350 0.003 0.000 0.268 97 T C 1.274 175.985 174.700 0.018 0.000 1.035 97 T CA 1.780 63.889 62.100 0.014 0.000 1.151 97 T CB -0.181 68.693 68.868 0.011 0.000 0.862 97 T HN 0.253 nan 8.240 nan 0.000 0.438 98 D N 0.902 121.321 120.400 0.031 0.000 2.144 98 D HA -0.051 4.591 4.640 0.003 0.000 0.199 98 D C 2.382 178.721 176.300 0.064 0.000 0.984 98 D CA 1.226 55.249 54.000 0.038 0.000 0.834 98 D CB -0.667 40.154 40.800 0.035 0.000 0.955 98 D HN 0.367 nan 8.370 nan 0.000 0.465 99 T N 1.290 115.894 114.554 0.084 0.000 2.770 99 T HA -0.055 4.297 4.350 0.003 0.000 0.263 99 T C 2.003 176.763 174.700 0.101 0.000 1.039 99 T CA 0.279 62.478 62.100 0.164 0.000 1.142 99 T CB 0.016 68.987 68.868 0.171 0.000 0.868 99 T HN 0.059 nan 8.240 nan 0.000 0.435 100 I N 1.763 122.350 120.570 0.028 0.000 2.208 100 I HA -0.128 4.044 4.170 0.003 0.000 0.245 100 I C 2.515 178.587 176.117 -0.075 0.000 1.097 100 I CA 1.461 62.733 61.300 -0.046 0.000 1.363 100 I CB -1.034 36.931 38.000 -0.057 0.000 1.051 100 I HN 0.253 nan 8.210 nan 0.000 0.413 101 E N 0.715 120.894 120.200 -0.036 0.000 2.106 101 E HA -0.106 4.246 4.350 0.003 0.000 0.192 101 E C 2.312 178.900 176.600 -0.019 0.000 0.984 101 E CA 1.309 57.686 56.400 -0.037 0.000 0.806 101 E CB -0.196 29.496 29.700 -0.013 0.000 0.750 101 E HN 0.470 nan 8.360 nan 0.000 0.458 102 A N 0.961 123.797 122.820 0.026 0.000 1.930 102 A HA -0.087 4.235 4.320 0.003 0.000 0.217 102 A C 2.356 179.913 177.584 -0.045 0.000 1.175 102 A CA 0.849 52.917 52.037 0.053 0.000 0.627 102 A CB -0.564 18.559 19.000 0.205 0.000 0.815 102 A HN 0.161 nan 8.150 nan 0.000 0.443 103 L N -1.078 120.066 121.223 -0.131 0.000 2.093 103 L HA -0.122 4.220 4.340 0.003 0.000 0.208 103 L C 2.737 179.540 176.870 -0.112 0.000 1.085 103 L CA 1.445 56.155 54.840 -0.216 0.000 0.755 103 L CB -0.442 41.467 42.059 -0.249 0.000 0.904 103 L HN 0.445 nan 8.230 nan 0.000 0.435 104 R N 0.550 120.961 120.500 -0.148 0.000 2.103 104 R HA -0.228 4.114 4.340 0.003 0.000 0.242 104 R C 2.254 178.583 176.300 0.048 0.000 1.142 104 R CA 1.698 57.713 56.100 -0.142 0.000 0.960 104 R CB -0.252 29.932 30.300 -0.193 0.000 0.858 104 R HN 0.359 nan 8.270 nan 0.000 0.439 105 A N 0.166 122.994 122.820 0.014 0.000 1.930 105 A HA -0.079 4.243 4.320 0.003 0.000 0.217 105 A C 2.253 179.863 177.584 0.043 0.000 1.175 105 A CA 1.454 53.508 52.037 0.029 0.000 0.627 105 A CB -0.394 18.614 19.000 0.013 0.000 0.815 105 A HN 0.240 nan 8.150 nan 0.000 0.443 106 V N -0.101 119.843 119.914 0.049 0.000 2.515 106 V HA -0.142 3.980 4.120 0.003 0.000 0.250 106 V C 2.738 178.931 176.094 0.165 0.000 1.058 106 V CA 1.701 64.072 62.300 0.119 0.000 1.064 106 V CB -1.291 30.577 31.823 0.074 0.000 0.675 106 V HN 0.612 nan 8.190 nan 0.000 0.461 107 G N 0.105 109.005 108.800 0.168 0.000 2.433 107 G HA2 -0.221 3.740 3.960 0.003 0.000 0.216 107 G HA3 -0.221 3.740 3.960 0.003 0.000 0.216 107 G C 1.581 176.539 174.900 0.097 0.000 1.186 107 G CA 1.078 46.307 45.100 0.216 0.000 0.779 107 G HN 0.470 nan 8.290 nan 0.000 0.543 108 I N 1.063 121.706 120.570 0.122 0.000 2.202 108 I HA -0.146 4.025 4.170 0.003 0.000 0.242 108 I C 2.368 178.451 176.117 -0.056 0.000 1.091 108 I CA 0.850 62.161 61.300 0.019 0.000 1.368 108 I CB -0.182 37.851 38.000 0.055 0.000 1.058 108 I HN 0.045 nan 8.210 nan 0.000 0.410 109 N N -0.001 118.650 118.700 -0.082 0.000 2.289 109 N HA -0.177 4.565 4.740 0.003 0.000 0.184 109 N C 1.460 176.734 175.510 -0.394 0.000 1.016 109 N CA 1.358 54.275 53.050 -0.222 0.000 0.872 109 N CB -0.348 37.976 38.487 -0.271 0.000 0.973 109 N HN 0.515 nan 8.380 nan 0.000 0.433 110 H N -1.738 117.269 119.070 -0.105 0.000 2.705 110 H HA 0.337 4.895 4.556 0.003 0.000 0.269 110 H C 0.867 176.073 175.328 -0.202 0.000 0.998 110 H CA 0.388 56.337 56.048 -0.166 0.000 1.193 110 H CB 0.519 30.141 29.762 -0.234 0.000 1.485 110 H HN 0.162 nan 8.280 nan 0.000 0.521 111 G N 1.335 110.073 108.800 -0.103 0.000 2.225 111 G HA2 -0.241 3.721 3.960 0.003 0.000 0.264 111 G HA3 -0.241 3.721 3.960 0.003 0.000 0.264 111 G C 0.107 174.905 174.900 -0.171 0.000 1.060 111 G CA 0.411 45.431 45.100 -0.133 0.000 0.833 111 G HN 0.436 nan 8.290 nan 0.000 0.498 112 V N -2.224 117.581 119.914 -0.181 0.000 2.881 112 V HA 0.941 5.063 4.120 0.003 0.000 0.316 112 V C 0.785 176.812 176.094 -0.112 0.000 1.070 112 V CA -0.402 61.785 62.300 -0.188 0.000 0.976 112 V CB 1.669 33.267 31.823 -0.375 0.000 1.038 112 V HN 1.356 nan 8.190 nan 0.000 0.446 113 S N 1.391 117.075 115.700 -0.026 0.000 2.576 113 S HA 0.329 4.801 4.470 0.003 0.000 0.276 113 S C 0.566 175.196 174.600 0.050 0.000 1.339 113 S CA -0.255 57.900 58.200 -0.076 0.000 1.039 113 S CB 0.248 63.448 63.200 0.000 0.000 0.902 113 S HN 0.573 nan 8.310 nan 0.000 0.516 114 F N 2.169 122.155 119.950 0.060 0.000 2.161 114 F HA 0.088 4.617 4.527 0.003 0.000 0.300 114 F C 2.623 178.468 175.800 0.075 0.000 1.089 114 F CA 1.011 59.046 58.000 0.058 0.000 1.282 114 F CB -1.509 37.513 39.000 0.036 0.000 1.010 114 F HN 0.802 nan 8.300 nan 0.000 0.485 115 G N -0.400 108.545 108.800 0.241 0.000 2.418 115 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 115 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 115 G C 1.432 176.391 174.900 0.098 0.000 1.158 115 G CA 1.055 46.236 45.100 0.135 0.000 0.771 115 G HN 0.226 nan 8.290 nan 0.000 0.545 116 D N 0.073 120.547 120.400 0.124 0.000 2.097 116 D HA -0.085 4.557 4.640 0.003 0.000 0.197 116 D C 2.402 178.862 176.300 0.267 0.000 0.984 116 D CA 0.507 54.617 54.000 0.183 0.000 0.826 116 D CB -0.433 40.555 40.800 0.313 0.000 0.973 116 D HN 0.202 nan 8.370 nan 0.000 0.460 117 L N 0.913 122.349 121.223 0.356 0.000 2.042 117 L HA -0.139 4.203 4.340 0.003 0.000 0.210 117 L C 2.119 179.108 176.870 0.198 0.000 1.076 117 L CA 1.407 56.454 54.840 0.345 0.000 0.749 117 L CB -0.517 41.721 42.059 0.299 0.000 0.893 117 L HN 0.029 nan 8.230 nan 0.000 0.432 118 I N -0.953 119.705 120.570 0.147 0.000 2.226 118 I HA -0.285 3.887 4.170 0.003 0.000 0.245 118 I C 2.456 178.618 176.117 0.076 0.000 1.100 118 I CA 0.926 62.278 61.300 0.086 0.000 1.374 118 I CB -0.384 37.668 38.000 0.086 0.000 1.057 118 I HN 0.374 nan 8.210 nan 0.000 0.413 119 Q N -0.099 119.760 119.800 0.098 0.000 2.124 119 Q HA -0.210 4.132 4.340 0.003 0.000 0.202 119 Q C 2.116 178.133 176.000 0.027 0.000 0.977 119 Q CA 1.688 57.546 55.803 0.091 0.000 0.850 119 Q CB -0.570 28.255 28.738 0.145 0.000 0.901 119 Q HN 0.456 nan 8.270 nan 0.000 0.429 120 F N 1.236 121.026 119.950 -0.266 0.000 2.084 120 F HA -0.070 4.459 4.527 0.003 0.000 0.296 120 F C 2.205 177.836 175.800 -0.283 0.000 1.111 120 F CA 1.317 58.920 58.000 -0.661 0.000 1.224 120 F CB -0.475 37.971 39.000 -0.923 0.000 0.991 120 F HN 0.040 nan 8.300 nan 0.000 0.471 121 A N -0.723 122.053 122.820 -0.074 0.000 2.024 121 A HA -0.169 4.153 4.320 0.003 0.000 0.220 121 A C 2.143 179.725 177.584 -0.002 0.000 1.164 121 A CA 2.200 54.212 52.037 -0.042 0.000 0.643 121 A CB -1.379 17.598 19.000 -0.039 0.000 0.806 121 A HN 0.471 nan 8.150 nan 0.000 0.451 122 T N 0.051 114.582 114.554 -0.039 0.000 2.737 122 T HA 0.040 4.391 4.350 0.003 0.000 0.265 122 T C 2.292 176.919 174.700 -0.121 0.000 1.038 122 T CA 1.485 63.568 62.100 -0.028 0.000 1.144 122 T CB -0.426 68.439 68.868 -0.006 0.000 0.866 122 T HN 0.594 nan 8.240 nan 0.000 0.434 123 A N 0.980 123.679 122.820 -0.202 0.000 1.902 123 A HA -0.041 4.281 4.320 0.003 0.000 0.217 123 A C 2.573 179.970 177.584 -0.311 0.000 1.181 123 A CA 1.325 53.218 52.037 -0.240 0.000 0.623 123 A CB -1.013 17.839 19.000 -0.247 0.000 0.818 123 A HN 0.345 nan 8.150 nan 0.000 0.443 124 V N -0.096 119.552 119.914 -0.445 0.000 2.358 124 V HA -0.162 3.960 4.120 0.003 0.000 0.246 124 V C 2.820 178.702 176.094 -0.353 0.000 1.047 124 V CA 1.908 63.972 62.300 -0.393 0.000 1.035 124 V CB -1.460 30.102 31.823 -0.435 0.000 0.658 124 V HN 0.608 nan 8.190 nan 0.000 0.452 125 G N -0.774 107.810 108.800 -0.360 0.000 2.421 125 G HA2 -0.275 3.687 3.960 0.003 0.000 0.216 125 G HA3 -0.275 3.687 3.960 0.003 0.000 0.216 125 G C 1.627 176.282 174.900 -0.408 0.000 1.171 125 G CA 1.051 45.750 45.100 -0.668 0.000 0.775 125 G HN 0.385 nan 8.290 nan 0.000 0.543 126 M N 1.679 121.124 119.600 -0.259 0.000 2.202 126 M HA -0.116 4.366 4.480 0.003 0.000 0.262 126 M C 2.921 179.091 176.300 -0.216 0.000 1.063 126 M CA 1.671 56.835 55.300 -0.226 0.000 1.097 126 M CB -0.305 32.169 32.600 -0.210 0.000 1.382 126 M HN 0.456 nan 8.290 nan 0.000 0.413 127 S N -0.202 115.369 115.700 -0.215 0.000 2.474 127 S HA -0.101 4.371 4.470 0.003 0.000 0.235 127 S C 1.131 175.640 174.600 -0.152 0.000 0.997 127 S CA 1.253 59.355 58.200 -0.163 0.000 0.949 127 S CB -0.898 62.214 63.200 -0.146 0.000 0.766 127 S HN 0.583 nan 8.310 nan 0.000 0.517 128 N N 0.050 118.627 118.700 -0.205 0.000 2.457 128 N HA 0.113 4.855 4.740 0.003 0.000 0.180 128 N C -0.490 174.945 175.510 -0.124 0.000 1.050 128 N CA 0.357 53.302 53.050 -0.174 0.000 0.906 128 N CB -0.025 38.306 38.487 -0.260 0.000 0.968 128 N HN 0.360 nan 8.380 nan 0.000 0.445 129 c N 2.516 121.043 118.600 -0.121 0.000 2.265 129 c HA 0.350 4.922 4.570 0.003 0.000 0.332 129 c C -2.170 171.903 174.090 -0.028 0.000 1.248 129 c CA -1.972 54.316 56.329 -0.069 0.000 1.727 129 c CB 0.544 43.014 42.510 -0.068 0.000 2.348 129 c HN 0.181 nan 8.230 nan 0.000 0.519 130 P HA 0.187 nan 4.420 nan 0.000 0.263 130 P C 0.998 178.334 177.300 0.060 0.000 1.175 130 P CA 1.849 64.958 63.100 0.015 0.000 0.761 130 P CB 0.278 31.985 31.700 0.011 0.000 0.794 131 G N 1.489 110.329 108.800 0.067 0.000 2.217 131 G HA2 -0.241 3.721 3.960 0.003 0.000 0.246 131 G HA3 -0.241 3.721 3.960 0.003 0.000 0.246 131 G C 0.376 175.405 174.900 0.216 0.000 0.990 131 G CA 0.028 45.204 45.100 0.126 0.000 0.627 131 G HN 0.593 nan 8.290 nan 0.000 0.522 132 S N 3.162 118.923 115.700 0.102 0.000 2.560 132 S HA 0.482 4.953 4.470 0.003 0.000 0.284 132 S C -1.144 173.431 174.600 -0.042 0.000 1.327 132 S CA -0.083 58.065 58.200 -0.086 0.000 1.055 132 S CB 1.393 64.453 63.200 -0.234 0.000 0.868 132 S HN 0.555 nan 8.310 nan 0.000 0.506 133 P HA 0.247 nan 4.420 nan 0.000 0.276 133 P C -0.927 176.342 177.300 -0.053 0.000 1.261 133 P CA -0.628 62.469 63.100 -0.006 0.000 0.800 133 P CB 0.609 32.342 31.700 0.054 0.000 1.066 134 R N 0.732 121.212 120.500 -0.032 0.000 2.210 134 R HA 0.336 4.678 4.340 0.003 0.000 0.338 134 R C -0.162 176.111 176.300 -0.046 0.000 1.062 134 R CA -0.852 55.222 56.100 -0.044 0.000 0.902 134 R CB -0.012 30.275 30.300 -0.022 0.000 1.050 134 R HN 0.350 nan 8.270 nan 0.000 0.461 135 L N 2.292 123.474 121.223 -0.069 0.000 2.439 135 L HA 0.075 4.416 4.340 0.003 0.000 0.269 135 L C 0.904 177.758 176.870 -0.027 0.000 1.179 135 L CA 0.362 55.162 54.840 -0.065 0.000 0.828 135 L CB 0.590 42.593 42.059 -0.094 0.000 1.106 135 L HN 0.532 nan 8.230 nan 0.000 0.467 136 E N 1.737 121.921 120.200 -0.027 0.000 2.398 136 E HA 0.103 4.455 4.350 0.003 0.000 0.263 136 E C -1.518 175.106 176.600 0.039 0.000 1.046 136 E CA -0.169 56.224 56.400 -0.012 0.000 0.908 136 E CB 0.546 30.221 29.700 -0.042 0.000 0.963 136 E HN 0.357 nan 8.360 nan 0.000 0.431 137 F N 5.006 124.884 119.950 -0.119 0.000 2.573 137 F HA 0.407 4.936 4.527 0.003 0.000 0.316 137 F C -2.132 173.555 175.800 -0.188 0.000 1.148 137 F CA -1.030 56.875 58.000 -0.159 0.000 0.940 137 F CB 0.946 39.858 39.000 -0.148 0.000 1.214 137 F HN 0.322 nan 8.300 nan 0.000 0.448 138 L N 4.561 125.145 121.223 -1.065 0.000 2.346 138 L HA 0.680 5.022 4.340 0.003 0.000 0.276 138 L C -0.063 176.103 176.870 -1.172 0.000 1.006 138 L CA -0.410 53.883 54.840 -0.911 0.000 0.817 138 L CB 2.009 43.803 42.059 -0.442 0.000 1.272 138 L HN 0.742 nan 8.230 nan 0.000 0.421 139 T N 0.632 114.686 114.554 -0.833 0.000 2.924 139 T HA 0.673 5.025 4.350 0.003 0.000 0.291 139 T C 0.416 174.976 174.700 -0.233 0.000 1.045 139 T CA 0.292 62.081 62.100 -0.518 0.000 1.015 139 T CB 1.431 70.103 68.868 -0.327 0.000 1.103 139 T HN 0.899 nan 8.240 nan 0.000 0.496 140 G N 2.283 111.019 108.800 -0.107 0.000 2.205 140 G HA2 -0.133 3.829 3.960 0.003 0.000 0.180 140 G HA3 -0.133 3.829 3.960 0.003 0.000 0.180 140 G C 0.010 174.853 174.900 -0.095 0.000 1.004 140 G CA -0.497 44.564 45.100 -0.064 0.000 0.670 140 G HN 0.816 nan 8.290 nan 0.000 0.496 141 R N 1.295 121.663 120.500 -0.220 0.000 2.489 141 R HA 0.445 4.786 4.340 0.003 0.000 0.287 141 R C 1.031 177.297 176.300 -0.056 0.000 1.053 141 R CA 0.653 56.529 56.100 -0.372 0.000 1.036 141 R CB 0.865 30.714 30.300 -0.751 0.000 0.966 141 R HN 0.265 nan 8.270 nan 0.000 0.432 142 S N 1.230 117.012 115.700 0.136 0.000 2.568 142 S HA -0.071 4.401 4.470 0.003 0.000 0.282 142 S C 1.029 175.701 174.600 0.120 0.000 1.338 142 S CA -0.366 57.917 58.200 0.138 0.000 1.045 142 S CB 0.586 63.901 63.200 0.190 0.000 0.873 142 S HN 0.676 nan 8.310 nan 0.000 0.516 143 N N 2.252 120.982 118.700 0.050 0.000 2.467 143 N HA 0.100 4.842 4.740 0.003 0.000 0.184 143 N C -0.111 175.429 175.510 0.050 0.000 1.106 143 N CA 0.187 53.236 53.050 -0.001 0.000 0.892 143 N CB 0.144 38.554 38.487 -0.127 0.000 0.969 143 N HN 0.371 nan 8.380 nan 0.000 0.454 144 S N -0.301 115.454 115.700 0.092 0.000 2.545 144 S HA 0.461 4.933 4.470 0.003 0.000 0.275 144 S C -0.558 174.156 174.600 0.190 0.000 1.299 144 S CA -0.608 57.661 58.200 0.116 0.000 1.048 144 S CB 0.746 63.999 63.200 0.090 0.000 0.938 144 S HN 0.427 nan 8.310 nan 0.000 0.496 145 S N 3.189 119.037 115.700 0.246 0.000 2.579 145 S HA 0.583 5.055 4.470 0.003 0.000 0.272 145 S C -1.307 173.511 174.600 0.363 0.000 1.141 145 S CA -1.060 57.333 58.200 0.320 0.000 0.843 145 S CB 1.369 64.796 63.200 0.378 0.000 1.122 145 S HN 0.629 nan 8.310 nan 0.000 0.468 146 Q N 1.046 120.953 119.800 0.178 0.000 2.215 146 Q HA 0.558 4.900 4.340 0.003 0.000 0.256 146 Q C -2.557 173.328 176.000 -0.191 0.000 0.972 146 Q CA -2.610 53.106 55.803 -0.146 0.000 0.889 146 Q CB 1.431 29.884 28.738 -0.476 0.000 1.281 146 Q HN 0.485 nan 8.270 nan 0.000 0.456 147 P HA -0.067 nan 4.420 nan 0.000 0.268 147 P C -0.590 176.827 177.300 0.197 0.000 1.205 147 P CA 0.076 63.049 63.100 -0.212 0.000 0.771 147 P CB 1.003 32.544 31.700 -0.264 0.000 0.858 148 S N 3.897 119.751 115.700 0.257 0.000 2.568 148 S HA 0.191 4.663 4.470 0.003 0.000 0.282 148 S C -2.083 172.714 174.600 0.328 0.000 1.338 148 S CA -0.848 57.534 58.200 0.303 0.000 1.045 148 S CB -0.804 62.585 63.200 0.316 0.000 0.873 148 S HN 0.259 nan 8.310 nan 0.000 0.516 149 P HA 0.244 nan 4.420 nan 0.000 0.269 149 P C -2.314 174.974 177.300 -0.019 0.000 1.215 149 P CA -1.057 62.106 63.100 0.105 0.000 0.780 149 P CB 0.021 31.720 31.700 -0.002 0.000 0.898 150 P HA 0.023 nan 4.420 nan 0.000 0.276 150 P C -0.408 176.606 177.300 -0.477 0.000 1.261 150 P CA -0.034 62.651 63.100 -0.691 0.000 0.800 150 P CB 0.334 31.773 31.700 -0.435 0.000 1.066 151 S N -1.176 114.176 115.700 -0.579 0.000 3.587 151 S HA -0.137 4.335 4.470 0.003 0.000 0.337 151 S C 0.700 175.173 174.600 -0.212 0.000 1.119 151 S CA 0.638 58.647 58.200 -0.318 0.000 0.976 151 S CB -2.195 60.885 63.200 -0.201 0.000 0.922 151 S HN 0.501 nan 8.310 nan 0.000 0.503 152 L N -0.218 120.873 121.223 -0.220 0.000 2.769 152 L HA 0.408 4.750 4.340 0.003 0.000 0.240 152 L C 0.322 177.131 176.870 -0.103 0.000 1.163 152 L CA 0.253 55.023 54.840 -0.117 0.000 0.962 152 L CB 0.151 42.161 42.059 -0.081 0.000 1.258 152 L HN 0.360 nan 8.230 nan 0.000 0.513 153 I N 1.002 121.484 120.570 -0.148 0.000 2.339 153 I HA 0.305 4.477 4.170 0.003 0.000 0.290 153 I C -1.991 174.090 176.117 -0.060 0.000 0.994 153 I CA -1.945 59.249 61.300 -0.178 0.000 1.191 153 I CB 1.390 39.196 38.000 -0.323 0.000 1.343 153 I HN -0.168 nan 8.210 nan 0.000 0.458 154 P HA 0.095 nan 4.420 nan 0.000 0.265 154 P C -0.011 177.373 177.300 0.141 0.000 1.187 154 P CA -0.057 63.121 63.100 0.131 0.000 0.766 154 P CB 0.551 32.391 31.700 0.232 0.000 0.820 155 G N 2.756 111.638 108.800 0.136 0.000 2.454 155 G HA2 0.439 4.401 3.960 0.003 0.000 0.329 155 G HA3 0.439 4.401 3.960 0.003 0.000 0.329 155 G C -1.852 173.158 174.900 0.183 0.000 1.177 155 G CA -1.316 43.889 45.100 0.175 0.000 0.951 155 G HN 0.268 nan 8.290 nan 0.000 0.485 156 P HA 0.001 nan 4.420 nan 0.000 0.226 156 P C 1.280 178.574 177.300 -0.009 0.000 1.153 156 P CA 1.066 64.241 63.100 0.125 0.000 0.777 156 P CB 0.373 32.166 31.700 0.156 0.000 0.794 157 G N -0.831 107.957 108.800 -0.019 0.000 3.189 157 G HA2 0.033 3.995 3.960 0.003 0.000 0.225 157 G HA3 0.033 3.995 3.960 0.003 0.000 0.225 157 G C 0.411 175.322 174.900 0.019 0.000 1.159 157 G CA -0.343 44.704 45.100 -0.088 0.000 0.763 157 G HN 0.304 nan 8.290 nan 0.000 0.549 158 N N 1.029 119.763 118.700 0.056 0.000 2.503 158 N HA 0.313 5.055 4.740 0.003 0.000 0.267 158 N C 0.611 176.141 175.510 0.033 0.000 1.214 158 N CA -0.120 52.963 53.050 0.055 0.000 0.959 158 N CB 0.821 39.351 38.487 0.071 0.000 1.142 158 N HN 0.172 nan 8.380 nan 0.000 0.455 159 T N -1.821 112.749 114.554 0.027 0.000 2.813 159 T HA 0.067 4.419 4.350 0.003 0.000 0.297 159 T C 1.543 176.258 174.700 0.026 0.000 1.036 159 T CA -0.871 61.238 62.100 0.015 0.000 1.044 159 T CB 0.765 69.640 68.868 0.011 0.000 0.993 159 T HN 0.115 nan 8.240 nan 0.000 0.535 160 V N 1.784 121.707 119.914 0.016 0.000 2.287 160 V HA -0.193 3.929 4.120 0.003 0.000 0.248 160 V C 3.031 179.148 176.094 0.037 0.000 1.053 160 V CA 2.539 64.855 62.300 0.026 0.000 1.027 160 V CB -1.451 30.378 31.823 0.010 0.000 0.646 160 V HN 1.117 nan 8.190 nan 0.000 0.447 161 T N 0.435 115.006 114.554 0.028 0.000 2.720 161 T HA -0.216 4.136 4.350 0.003 0.000 0.268 161 T C 2.032 176.756 174.700 0.040 0.000 1.037 161 T CA 1.675 63.794 62.100 0.032 0.000 1.144 161 T CB -0.458 68.424 68.868 0.022 0.000 0.864 161 T HN 0.592 nan 8.240 nan 0.000 0.444 162 A N 1.023 123.867 122.820 0.040 0.000 1.902 162 A HA 0.001 4.323 4.320 0.003 0.000 0.217 162 A C 2.297 179.918 177.584 0.063 0.000 1.181 162 A CA 1.158 53.222 52.037 0.045 0.000 0.623 162 A CB -0.719 18.305 19.000 0.041 0.000 0.818 162 A HN 0.527 nan 8.150 nan 0.000 0.443 163 I N -0.349 120.266 120.570 0.074 0.000 2.202 163 I HA -0.246 3.926 4.170 0.003 0.000 0.242 163 I C 2.376 178.557 176.117 0.107 0.000 1.091 163 I CA 1.070 62.430 61.300 0.100 0.000 1.368 163 I CB -0.327 37.735 38.000 0.103 0.000 1.058 163 I HN 0.285 nan 8.210 nan 0.000 0.410 164 L N 0.197 121.476 121.223 0.093 0.000 2.056 164 L HA -0.220 4.122 4.340 0.003 0.000 0.207 164 L C 2.182 179.111 176.870 0.099 0.000 1.078 164 L CA 1.250 56.150 54.840 0.100 0.000 0.749 164 L CB -0.750 41.359 42.059 0.082 0.000 0.901 164 L HN 0.250 nan 8.230 nan 0.000 0.433 165 D N -0.217 120.229 120.400 0.076 0.000 2.097 165 D HA -0.204 4.438 4.640 0.003 0.000 0.195 165 D C 2.214 178.559 176.300 0.074 0.000 0.989 165 D CA 1.075 55.112 54.000 0.063 0.000 0.827 165 D CB -0.129 40.697 40.800 0.043 0.000 0.966 165 D HN 0.057 nan 8.370 nan 0.000 0.456 166 R N 0.198 120.748 120.500 0.083 0.000 2.073 166 R HA -0.028 4.313 4.340 0.003 0.000 0.234 166 R C 2.030 178.422 176.300 0.153 0.000 1.134 166 R CA 1.161 57.316 56.100 0.092 0.000 0.952 166 R CB -0.463 29.890 30.300 0.087 0.000 0.850 166 R HN 0.050 nan 8.270 nan 0.000 0.433 167 M N -0.461 119.257 119.600 0.196 0.000 2.159 167 M HA 0.046 4.528 4.480 0.003 0.000 0.263 167 M C 2.163 178.651 176.300 0.313 0.000 1.063 167 M CA 1.792 57.275 55.300 0.305 0.000 1.110 167 M CB -1.406 31.351 32.600 0.261 0.000 1.374 167 M HN 0.413 nan 8.290 nan 0.000 0.411 168 G N -0.156 108.759 108.800 0.192 0.000 2.408 168 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 168 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 168 G C 1.263 176.216 174.900 0.089 0.000 1.150 168 G CA 1.214 46.395 45.100 0.134 0.000 0.776 168 G HN 0.461 nan 8.290 nan 0.000 0.542 169 D N 1.087 121.535 120.400 0.080 0.000 2.117 169 D HA 0.009 4.651 4.640 0.003 0.000 0.197 169 D C 2.623 178.949 176.300 0.043 0.000 0.987 169 D CA 1.394 55.413 54.000 0.031 0.000 0.829 169 D CB -0.404 40.399 40.800 0.005 0.000 0.961 169 D HN 0.223 nan 8.370 nan 0.000 0.460 170 A N -0.983 121.919 122.820 0.136 0.000 2.067 170 A HA 0.324 4.646 4.320 0.003 0.000 0.219 170 A C 1.934 179.547 177.584 0.048 0.000 1.158 170 A CA 1.641 53.813 52.037 0.226 0.000 0.661 170 A CB -0.349 18.901 19.000 0.416 0.000 0.801 170 A HN 0.593 nan 8.150 nan 0.000 0.452 171 G N -3.181 105.572 108.800 -0.078 0.000 2.234 171 G HA2 -0.046 3.916 3.960 0.003 0.000 0.153 171 G HA3 -0.046 3.916 3.960 0.003 0.000 0.153 171 G C -0.152 174.492 174.900 -0.428 0.000 1.013 171 G CA -0.297 44.636 45.100 -0.279 0.000 0.712 171 G HN 0.243 nan 8.290 nan 0.000 0.491 172 F N 2.535 122.539 119.950 0.090 0.000 2.399 172 F HA 0.682 5.211 4.527 0.003 0.000 0.334 172 F C 1.152 176.993 175.800 0.067 0.000 1.097 172 F CA -0.251 57.795 58.000 0.077 0.000 1.076 172 F CB 1.737 40.791 39.000 0.090 0.000 1.162 172 F HN 0.186 nan 8.300 nan 0.000 0.495 173 S N 1.871 117.706 115.700 0.226 0.000 2.645 173 S HA 0.365 4.837 4.470 0.003 0.000 0.266 173 S C -2.104 172.595 174.600 0.164 0.000 1.258 173 S CA -1.129 57.161 58.200 0.149 0.000 0.990 173 S CB 1.443 64.707 63.200 0.107 0.000 0.967 173 S HN 0.365 nan 8.310 nan 0.000 0.556 174 P HA -0.084 nan 4.420 nan 0.000 0.216 174 P C 0.612 177.988 177.300 0.127 0.000 1.150 174 P CA 1.263 64.436 63.100 0.123 0.000 0.837 174 P CB -0.055 31.705 31.700 0.099 0.000 0.786 175 D N -0.571 119.895 120.400 0.110 0.000 2.117 175 D HA -0.149 4.493 4.640 0.003 0.000 0.197 175 D C 1.823 178.185 176.300 0.102 0.000 0.987 175 D CA 1.117 55.174 54.000 0.096 0.000 0.829 175 D CB -0.522 40.321 40.800 0.071 0.000 0.961 175 D HN 0.333 nan 8.370 nan 0.000 0.460 176 E N 0.034 120.315 120.200 0.135 0.000 2.204 176 E HA -0.076 4.276 4.350 0.003 0.000 0.194 176 E C 2.189 178.826 176.600 0.062 0.000 0.989 176 E CA 0.245 56.732 56.400 0.146 0.000 0.824 176 E CB 0.255 30.139 29.700 0.306 0.000 0.756 176 E HN 0.090 nan 8.360 nan 0.000 0.477 177 V N 0.787 120.748 119.914 0.078 0.000 2.295 177 V HA -0.232 3.890 4.120 0.003 0.000 0.246 177 V C 2.299 178.421 176.094 0.047 0.000 1.049 177 V CA 1.330 63.639 62.300 0.016 0.000 1.024 177 V CB -0.367 31.510 31.823 0.090 0.000 0.648 177 V HN 0.144 nan 8.190 nan 0.000 0.447 178 V N 0.318 120.307 119.914 0.125 0.000 2.407 178 V HA -0.247 3.875 4.120 0.003 0.000 0.248 178 V C 2.255 178.393 176.094 0.073 0.000 1.055 178 V CA 2.112 64.507 62.300 0.157 0.000 1.049 178 V CB -0.748 31.192 31.823 0.195 0.000 0.662 178 V HN 0.551 nan 8.190 nan 0.000 0.455 179 D N -0.088 120.346 120.400 0.058 0.000 2.144 179 D HA -0.108 4.534 4.640 0.003 0.000 0.200 179 D C 1.959 178.352 176.300 0.155 0.000 0.978 179 D CA 0.863 54.915 54.000 0.087 0.000 0.833 179 D CB -0.183 40.663 40.800 0.077 0.000 0.961 179 D HN 0.230 nan 8.370 nan 0.000 0.470 180 L N 0.507 121.750 121.223 0.033 0.000 2.141 180 L HA -0.068 4.274 4.340 0.003 0.000 0.209 180 L C 1.861 178.694 176.870 -0.063 0.000 1.094 180 L CA 0.800 55.627 54.840 -0.022 0.000 0.763 180 L CB -0.675 41.218 42.059 -0.277 0.000 0.908 180 L HN 0.078 nan 8.230 nan 0.000 0.437 181 L N -0.501 120.633 121.223 -0.148 0.000 2.622 181 L HA 0.014 4.356 4.340 0.003 0.000 0.233 181 L C 2.421 179.046 176.870 -0.409 0.000 1.156 181 L CA 1.104 55.731 54.840 -0.354 0.000 0.866 181 L CB -1.706 40.215 42.059 -0.229 0.000 0.980 181 L HN 0.225 nan 8.230 nan 0.000 0.448 182 A N -0.402 122.331 122.820 -0.145 0.000 2.070 182 A HA -0.123 4.199 4.320 0.003 0.000 0.220 182 A C 2.425 179.789 177.584 -0.367 0.000 1.159 182 A CA 1.324 53.220 52.037 -0.235 0.000 0.656 182 A CB -0.391 18.538 19.000 -0.120 0.000 0.800 182 A HN 0.381 nan 8.150 nan 0.000 0.453 183 A N -1.266 121.373 122.820 -0.301 0.000 2.125 183 A HA -0.151 4.171 4.320 0.003 0.000 0.219 183 A C 1.643 179.121 177.584 -0.177 0.000 1.156 183 A CA 1.169 53.100 52.037 -0.177 0.000 0.671 183 A CB -0.996 17.993 19.000 -0.017 0.000 0.794 183 A HN 0.774 nan 8.150 nan 0.000 0.459 184 H N -1.373 117.310 119.070 -0.644 0.000 2.556 184 H HA 0.056 4.614 4.556 0.003 0.000 0.268 184 H C 1.875 176.763 175.328 -0.734 0.000 0.996 184 H CA 0.411 55.963 56.048 -0.827 0.000 1.157 184 H CB 0.305 29.217 29.762 -1.417 0.000 1.355 184 H HN 0.543 nan 8.280 nan 0.000 0.597 185 S N 0.468 115.920 115.700 -0.413 0.000 2.527 185 S HA -0.007 4.465 4.470 0.003 0.000 0.222 185 S C 0.588 175.137 174.600 -0.086 0.000 0.985 185 S CA 0.213 58.295 58.200 -0.195 0.000 0.921 185 S CB 0.160 63.203 63.200 -0.260 0.000 0.772 185 S HN 0.139 nan 8.310 nan 0.000 0.529 186 L N 1.898 123.076 121.223 -0.075 0.000 2.732 186 L HA 0.657 4.999 4.340 0.003 0.000 0.246 186 L C -0.216 176.612 176.870 -0.071 0.000 1.407 186 L CA -0.188 54.631 54.840 -0.036 0.000 0.861 186 L CB 0.046 42.108 42.059 0.004 0.000 1.161 186 L HN 0.191 nan 8.230 nan 0.000 0.510 187 A N 0.063 122.825 122.820 -0.097 0.000 2.587 187 A HA 0.949 5.271 4.320 0.003 0.000 0.293 187 A C -0.466 177.036 177.584 -0.136 0.000 1.087 187 A CA 0.058 52.010 52.037 -0.141 0.000 0.692 187 A CB 1.973 20.823 19.000 -0.251 0.000 1.291 187 A HN 0.319 nan 8.150 nan 0.000 0.407 188 S N -0.203 115.394 115.700 -0.172 0.000 2.688 188 S HA 0.780 5.252 4.470 0.003 0.000 0.275 188 S C -1.143 173.299 174.600 -0.264 0.000 1.175 188 S CA -0.403 57.683 58.200 -0.191 0.000 0.818 188 S CB 1.480 64.564 63.200 -0.194 0.000 1.157 188 S HN 1.778 nan 8.310 nan 0.000 0.482 189 Q N -0.446 119.141 119.800 -0.356 0.000 2.413 189 Q HA 0.744 5.085 4.340 0.003 0.000 0.276 189 Q C -0.517 175.237 176.000 -0.410 0.000 1.099 189 Q CA -0.658 54.898 55.803 -0.411 0.000 0.814 189 Q CB 1.718 30.029 28.738 -0.711 0.000 1.379 189 Q HN 0.746 nan 8.270 nan 0.000 0.436 190 E N 0.919 120.931 120.200 -0.313 0.000 2.467 190 E HA 0.205 4.556 4.350 0.003 0.000 0.213 190 E C 0.608 177.180 176.600 -0.047 0.000 0.823 190 E CA 0.473 56.708 56.400 -0.275 0.000 1.233 190 E CB 1.017 30.543 29.700 -0.290 0.000 1.233 190 E HN 0.848 nan 8.360 nan 0.000 0.585 191 G N 0.310 109.081 108.800 -0.048 0.000 3.228 191 G HA2 0.067 4.029 3.960 0.003 0.000 0.245 191 G HA3 0.067 4.029 3.960 0.003 0.000 0.245 191 G C 1.078 176.007 174.900 0.047 0.000 1.051 191 G CA -0.118 44.999 45.100 0.029 0.000 0.809 191 G HN -0.055 nan 8.290 nan 0.000 0.531 192 L N 0.310 121.531 121.223 -0.004 0.000 2.127 192 L HA 0.312 4.654 4.340 0.003 0.000 0.203 192 L C 0.809 177.765 176.870 0.145 0.000 1.080 192 L CA 0.935 55.846 54.840 0.117 0.000 0.768 192 L CB -0.232 41.862 42.059 0.060 0.000 0.924 192 L HN 0.299 nan 8.230 nan 0.000 0.444 193 N N -1.575 117.146 118.700 0.035 0.000 2.640 193 N HA 0.082 4.824 4.740 0.003 0.000 0.262 193 N C 0.407 175.959 175.510 0.069 0.000 1.174 193 N CA 0.020 53.138 53.050 0.112 0.000 0.791 193 N CB 0.874 39.504 38.487 0.238 0.000 1.279 193 N HN -0.150 nan 8.380 nan 0.000 0.535 194 S N 1.233 116.989 115.700 0.094 0.000 2.442 194 S HA -0.136 4.336 4.470 0.003 0.000 0.236 194 S C 1.952 176.628 174.600 0.128 0.000 1.007 194 S CA 1.089 59.366 58.200 0.128 0.000 0.965 194 S CB -0.009 63.254 63.200 0.106 0.000 0.773 194 S HN 0.721 nan 8.310 nan 0.000 0.504 195 A N 1.566 124.447 122.820 0.102 0.000 2.015 195 A HA 0.063 4.385 4.320 0.003 0.000 0.219 195 A C 1.296 178.943 177.584 0.105 0.000 1.163 195 A CA 0.747 52.838 52.037 0.090 0.000 0.646 195 A CB -0.591 18.457 19.000 0.081 0.000 0.806 195 A HN 0.652 nan 8.150 nan 0.000 0.448 196 I N -4.276 116.364 120.570 0.117 0.000 2.859 196 I HA 0.458 4.630 4.170 0.003 0.000 0.296 196 I C -0.249 175.928 176.117 0.101 0.000 1.300 196 I CA -0.972 60.395 61.300 0.113 0.000 1.020 196 I CB 0.027 38.097 38.000 0.117 0.000 1.823 196 I HN 0.053 nan 8.210 nan 0.000 0.599 197 F N 4.497 124.438 119.950 -0.014 0.000 2.608 197 F HA 0.243 4.772 4.527 0.002 0.000 0.380 197 F C 1.461 177.239 175.800 -0.036 0.000 1.083 197 F CA 0.424 58.403 58.000 -0.034 0.000 1.266 197 F CB 0.252 39.239 39.000 -0.021 0.000 1.076 197 F HN 0.504 nan 8.300 nan 0.000 0.574 198 R N 1.992 122.172 120.500 -0.533 0.000 3.525 198 R HA -0.179 4.163 4.340 0.003 0.000 0.276 198 R C -0.373 175.822 176.300 -0.175 0.000 1.116 198 R CA 0.643 56.490 56.100 -0.421 0.000 0.745 198 R CB -2.324 27.747 30.300 -0.381 0.000 1.185 198 R HN 0.699 nan 8.270 nan 0.000 0.454 199 S N 0.489 116.109 115.700 -0.133 0.000 2.488 199 S HA 0.339 4.811 4.470 0.003 0.000 0.278 199 S C -1.990 172.597 174.600 -0.022 0.000 1.259 199 S CA -1.304 56.883 58.200 -0.023 0.000 1.061 199 S CB 1.106 64.339 63.200 0.055 0.000 0.910 199 S HN -0.044 nan 8.310 nan 0.000 0.491 200 P HA 0.129 nan 4.420 nan 0.000 0.269 200 P C 0.272 177.630 177.300 0.096 0.000 1.209 200 P CA -0.470 62.650 63.100 0.033 0.000 0.776 200 P CB 0.385 32.114 31.700 0.049 0.000 0.876 201 L N 1.197 122.467 121.223 0.078 0.000 2.509 201 L HA 0.173 4.514 4.340 0.003 0.000 0.222 201 L C 0.777 177.791 176.870 0.239 0.000 1.123 201 L CA 1.432 56.370 54.840 0.163 0.000 0.856 201 L CB -0.964 41.138 42.059 0.072 0.000 0.985 201 L HN 0.477 nan 8.230 nan 0.000 0.456 202 D N -4.183 116.329 120.400 0.185 0.000 2.596 202 D HA 0.109 4.750 4.640 0.003 0.000 0.262 202 D C 0.647 177.043 176.300 0.161 0.000 1.210 202 D CA 0.150 54.272 54.000 0.203 0.000 0.873 202 D CB 0.544 41.474 40.800 0.217 0.000 1.408 202 D HN -0.148 nan 8.370 nan 0.000 0.441 203 S N -1.278 114.523 115.700 0.167 0.000 2.555 203 S HA 0.023 4.494 4.470 0.003 0.000 0.230 203 S C 0.847 175.473 174.600 0.044 0.000 0.978 203 S CA 0.852 59.110 58.200 0.097 0.000 0.934 203 S CB -0.978 62.248 63.200 0.043 0.000 0.766 203 S HN 0.751 nan 8.310 nan 0.000 0.533 204 T N -0.888 113.692 114.554 0.044 0.000 3.466 204 T HA 0.428 4.780 4.350 0.003 0.000 0.297 204 T C -2.062 172.646 174.700 0.014 0.000 1.640 204 T CA -1.565 60.547 62.100 0.019 0.000 1.631 204 T CB 1.317 70.192 68.868 0.012 0.000 0.928 204 T HN 0.046 nan 8.240 nan 0.000 0.688 205 P HA -0.064 nan 4.420 nan 0.000 0.231 205 P C 0.697 177.991 177.300 -0.011 0.000 1.158 205 P CA 0.804 63.901 63.100 -0.006 0.000 0.763 205 P CB 0.257 31.948 31.700 -0.015 0.000 0.805 206 Q N -0.641 119.156 119.800 -0.005 0.000 2.179 206 Q HA 0.219 4.561 4.340 0.003 0.000 0.213 206 Q C -0.420 175.583 176.000 0.005 0.000 0.833 206 Q CA -0.050 55.749 55.803 -0.008 0.000 0.990 206 Q CB 1.194 29.924 28.738 -0.013 0.000 1.132 206 Q HN 0.068 nan 8.270 nan 0.000 0.493 207 V N 1.147 121.071 119.914 0.016 0.000 2.531 207 V HA 0.255 4.377 4.120 0.003 0.000 0.301 207 V C -0.860 175.267 176.094 0.056 0.000 1.034 207 V CA -0.861 61.458 62.300 0.032 0.000 0.865 207 V CB 1.417 33.246 31.823 0.011 0.000 0.995 207 V HN 0.152 nan 8.190 nan 0.000 0.424 208 F N 6.906 126.815 119.950 -0.068 0.000 2.464 208 F HA 0.538 5.067 4.527 0.003 0.000 0.353 208 F C 0.129 175.892 175.800 -0.061 0.000 1.191 208 F CA -0.421 57.521 58.000 -0.097 0.000 1.147 208 F CB -0.213 38.717 39.000 -0.117 0.000 1.294 208 F HN 0.771 nan 8.300 nan 0.000 0.583 209 D N 1.583 121.748 120.400 -0.391 0.000 2.752 209 D HA 0.173 4.815 4.640 0.003 0.000 0.313 209 D C 0.297 176.447 176.300 -0.250 0.000 1.225 209 D CA -0.670 53.156 54.000 -0.289 0.000 0.976 209 D CB 0.970 41.709 40.800 -0.103 0.000 1.443 209 D HN 0.072 nan 8.370 nan 0.000 0.515 210 T N -0.525 113.962 114.554 -0.113 0.000 3.072 210 T HA -0.071 4.281 4.350 0.003 0.000 0.266 210 T C 1.336 176.088 174.700 0.087 0.000 1.127 210 T CA 0.867 62.975 62.100 0.014 0.000 1.107 210 T CB -0.146 68.701 68.868 -0.034 0.000 0.910 210 T HN 0.239 nan 8.240 nan 0.000 0.513 211 Q N 0.317 120.145 119.800 0.047 0.000 2.152 211 Q HA -0.116 4.226 4.340 0.003 0.000 0.206 211 Q C 1.885 177.942 176.000 0.094 0.000 0.985 211 Q CA 1.219 57.071 55.803 0.081 0.000 0.863 211 Q CB -0.689 28.094 28.738 0.076 0.000 0.904 211 Q HN 0.649 nan 8.270 nan 0.000 0.422 212 F N 0.584 120.482 119.950 -0.087 0.000 2.095 212 F HA -0.290 4.238 4.527 0.003 0.000 0.298 212 F C 1.819 177.552 175.800 -0.112 0.000 1.104 212 F CA 1.393 59.301 58.000 -0.154 0.000 1.232 212 F CB -0.542 38.246 39.000 -0.352 0.000 0.987 212 F HN -0.004 nan 8.300 nan 0.000 0.475 213 Y N 0.391 120.542 120.300 -0.249 0.000 2.181 213 Y HA -0.187 4.365 4.550 0.003 0.000 0.288 213 Y C 2.440 178.350 175.900 0.017 0.000 1.146 213 Y CA 1.894 59.823 58.100 -0.284 0.000 1.164 213 Y CB -0.839 37.414 38.460 -0.345 0.000 0.982 213 Y HN 0.089 nan 8.280 nan 0.000 0.515 214 I N -0.143 120.534 120.570 0.178 0.000 2.202 214 I HA -0.252 3.920 4.170 0.003 0.000 0.242 214 I C 1.922 178.112 176.117 0.122 0.000 1.091 214 I CA 1.590 63.014 61.300 0.206 0.000 1.368 214 I CB -0.356 37.753 38.000 0.181 0.000 1.058 214 I HN 0.226 nan 8.210 nan 0.000 0.410 215 E N 0.104 120.332 120.200 0.046 0.000 2.358 215 E HA -0.119 4.233 4.350 0.003 0.000 0.195 215 E C 1.947 178.479 176.600 -0.115 0.000 1.010 215 E CA 1.464 57.856 56.400 -0.014 0.000 0.856 215 E CB -0.028 29.703 29.700 0.052 0.000 0.795 215 E HN 0.593 nan 8.360 nan 0.000 0.504 216 T N -0.726 113.741 114.554 -0.145 0.000 3.067 216 T HA 0.004 4.356 4.350 0.003 0.000 0.261 216 T C 1.624 176.242 174.700 -0.136 0.000 1.110 216 T CA 0.098 62.095 62.100 -0.172 0.000 1.113 216 T CB 0.096 68.820 68.868 -0.240 0.000 0.917 216 T HN -0.024 nan 8.240 nan 0.000 0.499 217 L N 0.027 121.223 121.223 -0.044 0.000 2.418 217 L HA 0.445 4.787 4.340 0.003 0.000 0.218 217 L C 0.607 177.415 176.870 -0.103 0.000 1.125 217 L CA 0.150 54.959 54.840 -0.052 0.000 0.835 217 L CB -0.997 41.124 42.059 0.103 0.000 0.953 217 L HN 0.278 nan 8.230 nan 0.000 0.454 218 L N 0.259 121.415 121.223 -0.110 0.000 2.452 218 L HA 0.067 4.409 4.340 0.003 0.000 0.267 218 L C 0.636 177.413 176.870 -0.155 0.000 1.188 218 L CA 0.226 54.986 54.840 -0.134 0.000 0.821 218 L CB 0.130 42.102 42.059 -0.145 0.000 1.102 218 L HN 0.060 nan 8.230 nan 0.000 0.470 219 K N 1.867 122.184 120.400 -0.138 0.000 2.472 219 K HA 0.181 4.502 4.320 0.003 0.000 0.280 219 K C 0.320 176.832 176.600 -0.146 0.000 1.028 219 K CA 0.276 56.486 56.287 -0.129 0.000 1.045 219 K CB 0.128 32.567 32.500 -0.103 0.000 0.902 219 K HN 0.843 nan 8.250 nan 0.000 0.478 220 G N 2.231 110.944 108.800 -0.144 0.000 2.396 220 G HA2 0.030 3.992 3.960 0.003 0.000 0.292 220 G HA3 0.030 3.992 3.960 0.003 0.000 0.292 220 G C 0.444 175.273 174.900 -0.119 0.000 1.106 220 G CA -0.324 44.685 45.100 -0.152 0.000 1.055 220 G HN 0.615 nan 8.290 nan 0.000 0.424 221 T N 1.391 115.875 114.554 -0.117 0.000 3.038 221 T HA 0.132 4.484 4.350 0.003 0.000 0.244 221 T C 1.186 175.851 174.700 -0.059 0.000 1.016 221 T CA 0.808 62.861 62.100 -0.078 0.000 1.098 221 T CB 0.247 69.074 68.868 -0.070 0.000 0.954 221 T HN 0.438 nan 8.240 nan 0.000 0.469 222 T N 2.335 116.849 114.554 -0.067 0.000 2.823 222 T HA 0.441 4.793 4.350 0.003 0.000 0.279 222 T C -0.724 173.949 174.700 -0.045 0.000 0.998 222 T CA -0.536 61.541 62.100 -0.039 0.000 0.994 222 T CB 2.150 71.007 68.868 -0.017 0.000 0.960 222 T HN 0.098 nan 8.240 nan 0.000 0.448 223 Q N 4.220 124.006 119.800 -0.023 0.000 2.398 223 Q HA 0.248 4.590 4.340 0.003 0.000 0.251 223 Q C -1.517 174.491 176.000 0.012 0.000 0.999 223 Q CA -2.235 53.556 55.803 -0.019 0.000 0.874 223 Q CB 1.138 29.869 28.738 -0.011 0.000 1.215 223 Q HN 0.345 nan 8.270 nan 0.000 0.470 224 P HA -0.008 nan 4.420 nan 0.000 0.221 224 P C 0.274 177.621 177.300 0.079 0.000 1.150 224 P CA 0.587 63.727 63.100 0.066 0.000 0.800 224 P CB 0.449 32.208 31.700 0.097 0.000 0.787 225 G N 0.345 109.193 108.800 0.081 0.000 2.932 225 G HA2 0.424 4.386 3.960 0.003 0.000 0.283 225 G HA3 0.424 4.386 3.960 0.003 0.000 0.283 225 G C -1.990 172.947 174.900 0.061 0.000 1.336 225 G CA -1.137 44.012 45.100 0.082 0.000 1.056 225 G HN -0.184 nan 8.290 nan 0.000 0.522 226 P HA 0.027 nan 4.420 nan 0.000 0.223 226 P C 0.480 177.805 177.300 0.042 0.000 1.151 226 P CA 0.951 64.078 63.100 0.044 0.000 0.787 226 P CB 0.264 31.989 31.700 0.042 0.000 0.788 227 S N -1.611 114.121 115.700 0.053 0.000 2.688 227 S HA 0.500 4.972 4.470 0.003 0.000 0.275 227 S C -0.824 173.813 174.600 0.061 0.000 1.175 227 S CA -1.040 57.190 58.200 0.049 0.000 0.818 227 S CB 0.856 64.086 63.200 0.050 0.000 1.157 227 S HN -0.226 nan 8.310 nan 0.000 0.482 228 L N 1.396 122.649 121.223 0.050 0.000 2.375 228 L HA 0.698 5.040 4.340 0.003 0.000 0.271 228 L C 1.022 177.950 176.870 0.097 0.000 1.107 228 L CA 0.378 55.248 54.840 0.050 0.000 0.806 228 L CB 0.865 42.928 42.059 0.006 0.000 1.146 228 L HN 1.133 nan 8.230 nan 0.000 0.447 229 G N 0.888 109.777 108.800 0.148 0.000 2.753 229 G HA2 0.333 4.294 3.960 0.003 0.000 0.285 229 G HA3 0.333 4.294 3.960 0.003 0.000 0.285 229 G C -0.963 174.072 174.900 0.226 0.000 1.344 229 G CA -0.538 44.693 45.100 0.217 0.000 1.050 229 G HN 0.324 nan 8.290 nan 0.000 0.532 230 F N 1.304 121.338 119.950 0.139 0.000 2.578 230 F HA 0.341 4.869 4.527 0.002 0.000 0.381 230 F C 1.209 177.100 175.800 0.152 0.000 1.069 230 F CA 0.317 58.388 58.000 0.117 0.000 1.231 230 F CB 0.364 39.425 39.000 0.101 0.000 1.086 230 F HN 1.161 nan 8.300 nan 0.000 0.564 231 A N 3.581 126.012 122.820 -0.648 0.000 2.799 231 A HA -0.308 4.014 4.320 0.003 0.000 0.287 231 A C 0.585 178.032 177.584 -0.229 0.000 1.484 231 A CA 1.200 52.921 52.037 -0.527 0.000 0.813 231 A CB -2.417 16.168 19.000 -0.691 0.000 1.009 231 A HN 0.855 nan 8.150 nan 0.000 0.545 232 E N 0.118 120.216 120.200 -0.170 0.000 2.266 232 E HA 0.483 4.835 4.350 0.003 0.000 0.277 232 E C -0.012 176.416 176.600 -0.286 0.000 1.018 232 E CA -0.588 55.619 56.400 -0.321 0.000 0.840 232 E CB 0.553 30.128 29.700 -0.210 0.000 1.082 232 E HN 0.451 nan 8.360 nan 0.000 0.395 233 E N 2.726 122.705 120.200 -0.368 0.000 2.359 233 E HA 0.319 4.671 4.350 0.003 0.000 0.266 233 E C -0.466 175.984 176.600 -0.251 0.000 0.920 233 E CA -0.915 55.333 56.400 -0.254 0.000 0.788 233 E CB 1.381 30.946 29.700 -0.226 0.000 1.279 233 E HN 0.525 nan 8.360 nan 0.000 0.438 234 L N 1.468 122.584 121.223 -0.179 0.000 2.453 234 L HA 0.128 4.470 4.340 0.003 0.000 0.272 234 L C 1.031 177.791 176.870 -0.184 0.000 1.182 234 L CA 0.008 54.755 54.840 -0.156 0.000 0.858 234 L CB 0.322 42.311 42.059 -0.116 0.000 1.120 234 L HN 0.493 nan 8.230 nan 0.000 0.474 235 S N 3.650 119.242 115.700 -0.181 0.000 2.745 235 S HA 0.533 5.004 4.470 0.003 0.000 0.292 235 S C -1.914 172.527 174.600 -0.264 0.000 1.133 235 S CA -1.253 56.815 58.200 -0.220 0.000 0.998 235 S CB 1.888 64.980 63.200 -0.180 0.000 1.087 235 S HN 0.520 nan 8.310 nan 0.000 0.551 236 P HA 0.256 nan 4.420 nan 0.000 0.245 236 P C -0.625 176.389 177.300 -0.477 0.000 1.203 236 P CA 0.292 63.071 63.100 -0.536 0.000 0.792 236 P CB -0.382 30.863 31.700 -0.759 0.000 0.997 237 F N -3.542 116.403 119.950 -0.008 0.000 2.725 237 F HA 0.540 5.069 4.527 0.002 0.000 0.309 237 F C -3.153 172.653 175.800 0.010 0.000 1.132 237 F CA -3.513 54.487 58.000 0.000 0.000 0.957 237 F CB -0.587 38.415 39.000 0.003 0.000 1.286 237 F HN -0.430 nan 8.300 nan 0.000 0.440 238 P HA 0.258 nan 4.420 nan 0.000 0.264 238 P C 0.843 178.243 177.300 0.168 0.000 1.183 238 P CA 2.070 65.259 63.100 0.149 0.000 0.763 238 P CB 0.610 32.373 31.700 0.105 0.000 0.807 239 G N 1.472 110.353 108.800 0.135 0.000 2.253 239 G HA2 -0.270 3.691 3.960 0.003 0.000 0.251 239 G HA3 -0.270 3.691 3.960 0.003 0.000 0.251 239 G C 0.174 175.170 174.900 0.160 0.000 0.998 239 G CA 0.117 45.297 45.100 0.133 0.000 0.621 239 G HN 0.641 nan 8.290 nan 0.000 0.524 240 E N -0.089 120.225 120.200 0.191 0.000 2.249 240 E HA 0.618 4.969 4.350 0.003 0.000 0.280 240 E C -0.742 175.956 176.600 0.164 0.000 1.016 240 E CA -1.070 55.440 56.400 0.183 0.000 0.830 240 E CB 0.498 30.306 29.700 0.181 0.000 1.081 240 E HN 0.225 nan 8.360 nan 0.000 0.395 241 F N 3.944 123.905 119.950 0.019 0.000 2.422 241 F HA 0.443 4.971 4.527 0.002 0.000 0.333 241 F C -0.463 175.336 175.800 -0.002 0.000 1.095 241 F CA -0.744 57.257 58.000 0.002 0.000 1.038 241 F CB 1.085 40.084 39.000 -0.001 0.000 1.156 241 F HN 0.382 nan 8.300 nan 0.000 0.483 242 R N 7.667 127.867 120.500 -0.501 0.000 2.476 242 R HA 0.389 4.731 4.340 0.003 0.000 0.305 242 R C -1.291 174.691 176.300 -0.530 0.000 0.965 242 R CA -0.794 55.114 56.100 -0.320 0.000 0.867 242 R CB 1.450 31.597 30.300 -0.256 0.000 1.176 242 R HN 0.928 nan 8.270 nan 0.000 0.447 243 M N 4.792 124.312 119.600 -0.133 0.000 2.180 243 M HA 0.167 4.649 4.480 0.003 0.000 0.358 243 M C 1.257 177.532 176.300 -0.040 0.000 1.233 243 M CA 0.046 55.347 55.300 0.003 0.000 1.114 243 M CB 1.124 33.881 32.600 0.262 0.000 1.594 243 M HN 0.769 nan 8.290 nan 0.000 0.467 244 R N 1.467 121.913 120.500 -0.091 0.000 2.096 244 R HA -0.166 4.176 4.340 0.003 0.000 0.240 244 R C 1.880 178.153 176.300 -0.046 0.000 1.139 244 R CA 2.607 58.648 56.100 -0.099 0.000 0.952 244 R CB -0.154 30.066 30.300 -0.133 0.000 0.854 244 R HN 0.948 nan 8.270 nan 0.000 0.436 245 S N 0.347 116.057 115.700 0.017 0.000 2.382 245 S HA -0.138 4.334 4.470 0.003 0.000 0.228 245 S C 1.373 176.006 174.600 0.056 0.000 1.027 245 S CA 1.435 59.665 58.200 0.049 0.000 0.991 245 S CB -0.252 63.015 63.200 0.112 0.000 0.823 245 S HN 0.335 nan 8.310 nan 0.000 0.469 246 D N 2.324 122.804 120.400 0.133 0.000 2.149 246 D HA 0.134 4.776 4.640 0.003 0.000 0.201 246 D C 2.291 178.504 176.300 -0.145 0.000 0.972 246 D CA 1.314 55.420 54.000 0.178 0.000 0.835 246 D CB -0.664 40.415 40.800 0.465 0.000 0.966 246 D HN 0.531 nan 8.370 nan 0.000 0.476 247 A N 0.788 123.526 122.820 -0.136 0.000 1.877 247 A HA -0.139 4.183 4.320 0.003 0.000 0.216 247 A C 2.105 179.527 177.584 -0.271 0.000 1.186 247 A CA 0.931 52.836 52.037 -0.221 0.000 0.620 247 A CB -0.671 18.227 19.000 -0.169 0.000 0.822 247 A HN 0.125 nan 8.150 nan 0.000 0.443 248 L N -0.347 120.759 121.223 -0.194 0.000 2.017 248 L HA -0.114 4.228 4.340 0.003 0.000 0.208 248 L C 2.493 179.229 176.870 -0.224 0.000 1.073 248 L CA 1.513 56.251 54.840 -0.170 0.000 0.745 248 L CB -1.001 40.998 42.059 -0.099 0.000 0.894 248 L HN 0.379 nan 8.230 nan 0.000 0.432 249 L N -1.238 119.828 121.223 -0.262 0.000 2.131 249 L HA -0.167 4.175 4.340 0.003 0.000 0.210 249 L C 2.490 178.979 176.870 -0.635 0.000 1.092 249 L CA 0.999 55.664 54.840 -0.292 0.000 0.759 249 L CB -0.647 41.342 42.059 -0.117 0.000 0.903 249 L HN 0.261 nan 8.230 nan 0.000 0.435 250 A N -0.174 121.967 122.820 -1.132 0.000 2.014 250 A HA -0.121 4.200 4.320 0.003 0.000 0.218 250 A C 2.333 179.577 177.584 -0.567 0.000 1.163 250 A CA 1.173 52.361 52.037 -1.414 0.000 0.652 250 A CB -0.252 17.882 19.000 -1.443 0.000 0.808 250 A HN 0.340 nan 8.150 nan 0.000 0.449 251 R N -0.669 119.600 120.500 -0.385 0.000 2.254 251 R HA 0.086 4.428 4.340 0.003 0.000 0.193 251 R C 0.129 176.349 176.300 -0.134 0.000 0.929 251 R CA 0.009 55.982 56.100 -0.212 0.000 1.038 251 R CB 0.191 30.377 30.300 -0.190 0.000 1.009 251 R HN 0.474 nan 8.270 nan 0.000 0.512 252 D N 0.507 120.833 120.400 -0.124 0.000 2.414 252 D HA -0.050 4.591 4.640 0.003 0.000 0.242 252 D C 0.888 177.171 176.300 -0.029 0.000 1.129 252 D CA 0.212 54.175 54.000 -0.063 0.000 0.885 252 D CB 1.307 42.078 40.800 -0.048 0.000 1.198 252 D HN 0.118 nan 8.370 nan 0.000 0.437 253 S N 4.086 119.777 115.700 -0.014 0.000 2.419 253 S HA -0.188 4.284 4.470 0.003 0.000 0.233 253 S C 1.679 176.291 174.600 0.019 0.000 1.016 253 S CA 0.699 58.901 58.200 0.002 0.000 0.974 253 S CB -0.063 63.138 63.200 0.002 0.000 0.786 253 S HN 0.546 nan 8.310 nan 0.000 0.492 254 R N 1.059 121.572 120.500 0.023 0.000 2.189 254 R HA 0.005 4.347 4.340 0.003 0.000 0.223 254 R C 1.938 178.275 176.300 0.061 0.000 1.092 254 R CA 1.623 57.747 56.100 0.039 0.000 0.989 254 R CB -0.351 29.973 30.300 0.040 0.000 0.876 254 R HN 0.801 nan 8.270 nan 0.000 0.457 255 T N -4.487 110.109 114.554 0.070 0.000 2.975 255 T HA 0.320 4.672 4.350 0.003 0.000 0.261 255 T C 1.759 176.554 174.700 0.159 0.000 0.984 255 T CA 0.199 62.375 62.100 0.127 0.000 0.911 255 T CB 0.602 69.569 68.868 0.165 0.000 1.127 255 T HN 0.093 nan 8.240 nan 0.000 0.514 256 A N 0.997 123.869 122.820 0.087 0.000 1.940 256 A HA -0.057 4.265 4.320 0.003 0.000 0.219 256 A C 2.432 180.098 177.584 0.135 0.000 1.176 256 A CA 1.625 53.714 52.037 0.087 0.000 0.631 256 A CB -1.409 17.604 19.000 0.023 0.000 0.814 256 A HN 0.688 nan 8.150 nan 0.000 0.446 257 c N -1.761 116.899 118.600 0.099 0.000 2.467 257 c HA 0.084 4.656 4.570 0.003 0.000 0.279 257 c C 2.708 176.842 174.090 0.072 0.000 1.347 257 c CA 1.011 57.386 56.329 0.077 0.000 1.748 257 c CB -1.066 41.472 42.510 0.047 0.000 1.977 257 c HN 0.717 nan 8.230 nan 0.000 0.501 258 R N 0.467 121.022 120.500 0.092 0.000 2.075 258 R HA -0.099 4.243 4.340 0.003 0.000 0.232 258 R C 2.180 178.504 176.300 0.040 0.000 1.126 258 R CA 1.439 57.569 56.100 0.050 0.000 0.963 258 R CB -0.842 29.503 30.300 0.074 0.000 0.858 258 R HN 0.707 nan 8.270 nan 0.000 0.435 259 W N 1.479 122.759 121.300 -0.033 0.000 2.338 259 W HA -0.241 4.421 4.660 0.003 0.000 0.304 259 W C 1.779 178.244 176.519 -0.089 0.000 1.212 259 W CA 2.128 59.463 57.345 -0.018 0.000 1.264 259 W CB -0.393 29.122 29.460 0.091 0.000 1.142 259 W HN 0.379 nan 8.180 nan 0.000 0.512 260 Q N 0.334 120.262 119.800 0.212 0.000 2.119 260 Q HA -0.183 4.159 4.340 0.003 0.000 0.201 260 Q C 2.346 178.269 176.000 -0.129 0.000 0.972 260 Q CA 2.503 58.348 55.803 0.070 0.000 0.847 260 Q CB -0.309 28.480 28.738 0.085 0.000 0.903 260 Q HN 0.178 nan 8.270 nan 0.000 0.433 261 S N -0.643 114.982 115.700 -0.126 0.000 2.481 261 S HA -0.050 4.422 4.470 0.003 0.000 0.231 261 S C 1.692 176.141 174.600 -0.251 0.000 0.996 261 S CA 0.540 58.637 58.200 -0.171 0.000 0.942 261 S CB -0.005 63.124 63.200 -0.118 0.000 0.768 261 S HN 0.326 nan 8.310 nan 0.000 0.520 262 M N 2.581 121.947 119.600 -0.390 0.000 2.595 262 M HA 0.068 4.550 4.480 0.003 0.000 0.248 262 M C 2.119 178.154 176.300 -0.441 0.000 1.119 262 M CA 1.254 56.197 55.300 -0.595 0.000 1.079 262 M CB -1.438 30.325 32.600 -1.396 0.000 1.472 262 M HN 0.711 nan 8.290 nan 0.000 0.501 263 T N -2.299 112.081 114.554 -0.291 0.000 2.985 263 T HA -0.018 4.333 4.350 0.003 0.000 0.266 263 T C 1.696 176.312 174.700 -0.140 0.000 1.076 263 T CA 1.417 63.424 62.100 -0.156 0.000 1.135 263 T CB -0.287 68.485 68.868 -0.159 0.000 0.890 263 T HN 0.396 nan 8.240 nan 0.000 0.480 264 S N -0.407 115.190 115.700 -0.171 0.000 2.523 264 S HA 0.385 4.857 4.470 0.003 0.000 0.217 264 S C 0.649 175.193 174.600 -0.093 0.000 0.996 264 S CA -0.415 57.711 58.200 -0.122 0.000 0.921 264 S CB 0.244 63.358 63.200 -0.142 0.000 0.829 264 S HN 0.361 nan 8.310 nan 0.000 0.495 265 S N 1.065 116.702 115.700 -0.106 0.000 2.707 265 S HA 0.460 4.932 4.470 0.003 0.000 0.303 265 S C 0.208 174.758 174.600 -0.084 0.000 1.132 265 S CA -0.746 57.405 58.200 -0.080 0.000 1.046 265 S CB 0.861 64.018 63.200 -0.072 0.000 1.004 265 S HN 0.240 nan 8.310 nan 0.000 0.483 266 N N 3.232 121.894 118.700 -0.063 0.000 2.331 266 N HA -0.069 4.673 4.740 0.003 0.000 0.180 266 N C 1.475 176.973 175.510 -0.021 0.000 1.019 266 N CA 0.731 53.742 53.050 -0.064 0.000 0.881 266 N CB 0.010 38.468 38.487 -0.047 0.000 0.972 266 N HN 0.829 nan 8.380 nan 0.000 0.435 267 E N 0.756 120.950 120.200 -0.011 0.000 2.047 267 E HA -0.093 4.259 4.350 0.003 0.000 0.191 267 E C 1.801 178.408 176.600 0.012 0.000 0.987 267 E CA 0.846 57.253 56.400 0.011 0.000 0.799 267 E CB 0.213 29.914 29.700 0.002 0.000 0.752 267 E HN -0.041 nan 8.360 nan 0.000 0.449 268 V N 1.497 121.400 119.914 -0.018 0.000 2.295 268 V HA -0.300 3.821 4.120 0.003 0.000 0.246 268 V C 2.514 178.596 176.094 -0.020 0.000 1.049 268 V CA 2.087 64.372 62.300 -0.026 0.000 1.024 268 V CB -0.527 31.261 31.823 -0.058 0.000 0.648 268 V HN 0.467 nan 8.190 nan 0.000 0.447 269 M N 0.519 120.086 119.600 -0.055 0.000 2.080 269 M HA -0.159 4.323 4.480 0.003 0.000 0.260 269 M C 2.032 178.395 176.300 0.103 0.000 1.068 269 M CA 2.532 57.799 55.300 -0.055 0.000 1.109 269 M CB -0.652 31.859 32.600 -0.149 0.000 1.342 269 M HN 0.403 nan 8.290 nan 0.000 0.405 270 G N -0.271 108.625 108.800 0.160 0.000 2.402 270 G HA2 -0.275 3.687 3.960 0.003 0.000 0.216 270 G HA3 -0.275 3.687 3.960 0.003 0.000 0.216 270 G C 1.338 176.378 174.900 0.233 0.000 1.162 270 G CA 0.860 46.159 45.100 0.332 0.000 0.777 270 G HN 0.663 nan 8.290 nan 0.000 0.539 271 Q N 0.348 120.225 119.800 0.128 0.000 2.061 271 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 271 Q C 2.684 178.732 176.000 0.080 0.000 0.984 271 Q CA 1.215 57.066 55.803 0.079 0.000 0.846 271 Q CB -0.192 28.573 28.738 0.044 0.000 0.902 271 Q HN 0.451 nan 8.270 nan 0.000 0.421 272 R N -0.744 119.807 120.500 0.086 0.000 2.075 272 R HA -0.149 4.193 4.340 0.003 0.000 0.232 272 R C 2.344 178.718 176.300 0.123 0.000 1.126 272 R CA 1.353 57.499 56.100 0.077 0.000 0.963 272 R CB -0.611 29.716 30.300 0.045 0.000 0.858 272 R HN 0.361 nan 8.270 nan 0.000 0.435 273 Y N 2.136 122.475 120.300 0.064 0.000 2.128 273 Y HA -0.240 4.312 4.550 0.003 0.000 0.284 273 Y C 2.574 178.496 175.900 0.036 0.000 1.154 273 Y CA 1.613 59.761 58.100 0.079 0.000 1.149 273 Y CB -0.251 38.340 38.460 0.219 0.000 0.976 273 Y HN -0.123 nan 8.280 nan 0.000 0.505 274 R N 0.231 120.727 120.500 -0.006 0.000 2.105 274 R HA -0.190 4.152 4.340 0.003 0.000 0.239 274 R C 2.270 178.504 176.300 -0.111 0.000 1.135 274 R CA 1.406 57.438 56.100 -0.112 0.000 0.967 274 R CB -0.548 29.749 30.300 -0.005 0.000 0.861 274 R HN 0.461 nan 8.270 nan 0.000 0.442 275 A N 0.510 123.304 122.820 -0.044 0.000 1.898 275 A HA -0.029 4.293 4.320 0.003 0.000 0.216 275 A C 2.322 179.896 177.584 -0.016 0.000 1.181 275 A CA 1.479 53.504 52.037 -0.020 0.000 0.620 275 A CB -0.652 18.354 19.000 0.011 0.000 0.819 275 A HN 0.526 nan 8.150 nan 0.000 0.442 276 A N -0.998 121.806 122.820 -0.026 0.000 1.929 276 A HA -0.035 4.287 4.320 0.003 0.000 0.216 276 A C 2.163 179.731 177.584 -0.026 0.000 1.176 276 A CA 1.712 53.766 52.037 0.028 0.000 0.628 276 A CB -0.431 18.572 19.000 0.005 0.000 0.816 276 A HN 0.416 nan 8.150 nan 0.000 0.444 277 M N -0.414 119.056 119.600 -0.217 0.000 2.175 277 M HA -0.069 4.413 4.480 0.003 0.000 0.264 277 M C 2.477 178.718 176.300 -0.098 0.000 1.063 277 M CA 1.465 56.623 55.300 -0.235 0.000 1.119 277 M CB -1.312 31.008 32.600 -0.466 0.000 1.377 277 M HN 0.489 nan 8.290 nan 0.000 0.415 278 A N 0.260 123.032 122.820 -0.080 0.000 1.972 278 A HA -0.198 4.124 4.320 0.003 0.000 0.219 278 A C 2.300 179.881 177.584 -0.005 0.000 1.169 278 A CA 1.923 53.933 52.037 -0.044 0.000 0.635 278 A CB -0.598 18.376 19.000 -0.043 0.000 0.810 278 A HN 0.512 nan 8.150 nan 0.000 0.446 279 K N -0.957 119.464 120.400 0.036 0.000 2.103 279 K HA -0.023 4.299 4.320 0.003 0.000 0.204 279 K C 2.054 178.729 176.600 0.123 0.000 1.052 279 K CA 1.454 57.779 56.287 0.064 0.000 0.945 279 K CB -0.222 32.340 32.500 0.104 0.000 0.722 279 K HN 0.471 nan 8.250 nan 0.000 0.443 280 M N 0.926 120.657 119.600 0.218 0.000 2.254 280 M HA -0.126 4.356 4.480 0.003 0.000 0.265 280 M C 1.815 178.197 176.300 0.137 0.000 1.066 280 M CA 1.737 57.206 55.300 0.283 0.000 1.123 280 M CB -0.007 32.735 32.600 0.237 0.000 1.388 280 M HN 0.258 nan 8.290 nan 0.000 0.425 281 S N -0.341 115.397 115.700 0.063 0.000 2.474 281 S HA -0.062 4.410 4.470 0.003 0.000 0.235 281 S C 1.201 175.806 174.600 0.008 0.000 0.997 281 S CA 0.963 59.178 58.200 0.025 0.000 0.949 281 S CB -0.923 62.270 63.200 -0.012 0.000 0.766 281 S HN 0.533 nan 8.310 nan 0.000 0.517 282 V N -1.983 117.944 119.914 0.021 0.000 3.319 282 V HA 0.494 4.616 4.120 0.003 0.000 0.317 282 V C 0.205 176.324 176.094 0.042 0.000 1.411 282 V CA -0.825 61.507 62.300 0.052 0.000 1.112 282 V CB -0.818 31.015 31.823 0.018 0.000 1.031 282 V HN 0.222 nan 8.190 nan 0.000 0.448 283 L N 3.467 124.656 121.223 -0.056 0.000 2.628 283 L HA 0.515 4.857 4.340 0.003 0.000 0.274 283 L C 1.516 178.101 176.870 -0.474 0.000 1.209 283 L CA 1.945 56.553 54.840 -0.386 0.000 0.930 283 L CB -0.167 41.714 42.059 -0.296 0.000 1.183 283 L HN 0.662 nan 8.230 nan 0.000 0.492 284 G N 2.276 110.536 108.800 -0.899 0.000 2.157 284 G HA2 -0.281 3.681 3.960 0.003 0.000 0.248 284 G HA3 -0.281 3.681 3.960 0.003 0.000 0.248 284 G C 0.045 174.477 174.900 -0.780 0.000 0.979 284 G CA 0.000 44.673 45.100 -0.713 0.000 0.650 284 G HN 0.406 nan 8.290 nan 0.000 0.529 285 F N -0.281 119.574 119.950 -0.159 0.000 2.620 285 F HA 0.625 5.154 4.527 0.003 0.000 0.320 285 F C -0.347 175.410 175.800 -0.072 0.000 1.069 285 F CA -1.131 56.822 58.000 -0.079 0.000 0.953 285 F CB 1.750 40.707 39.000 -0.071 0.000 1.322 285 F HN -0.073 nan 8.300 nan 0.000 0.479 286 D N 1.229 121.714 120.400 0.141 0.000 2.373 286 D HA 0.195 4.837 4.640 0.003 0.000 0.227 286 D C 1.085 177.424 176.300 0.065 0.000 1.091 286 D CA -0.271 53.768 54.000 0.065 0.000 0.840 286 D CB 1.034 41.859 40.800 0.042 0.000 1.060 286 D HN 0.591 nan 8.370 nan 0.000 0.502 287 R N 3.722 124.239 120.500 0.028 0.000 2.119 287 R HA -0.192 4.150 4.340 0.003 0.000 0.246 287 R C 0.727 177.015 176.300 -0.020 0.000 1.146 287 R CA 1.366 57.462 56.100 -0.008 0.000 0.962 287 R CB 0.033 30.322 30.300 -0.019 0.000 0.863 287 R HN 0.388 nan 8.270 nan 0.000 0.442 288 N N 0.222 118.917 118.700 -0.009 0.000 2.453 288 N HA -0.092 4.649 4.740 0.003 0.000 0.183 288 N C 1.052 176.557 175.510 -0.008 0.000 1.041 288 N CA 1.156 54.199 53.050 -0.012 0.000 0.900 288 N CB 0.065 38.549 38.487 -0.006 0.000 0.961 288 N HN 0.351 nan 8.380 nan 0.000 0.443 289 A N 0.144 122.969 122.820 0.007 0.000 2.275 289 A HA 0.232 4.553 4.320 0.003 0.000 0.212 289 A C 0.828 178.407 177.584 -0.008 0.000 1.201 289 A CA -0.068 51.977 52.037 0.013 0.000 0.843 289 A CB 0.078 19.106 19.000 0.047 0.000 0.873 289 A HN 0.086 nan 8.150 nan 0.000 0.492 290 L N -0.545 120.653 121.223 -0.041 0.000 2.375 290 L HA 0.398 4.740 4.340 0.003 0.000 0.268 290 L C -0.092 176.710 176.870 -0.115 0.000 1.058 290 L CA -0.589 54.192 54.840 -0.099 0.000 0.803 290 L CB 1.610 43.577 42.059 -0.153 0.000 1.212 290 L HN -0.090 nan 8.230 nan 0.000 0.451 291 T N 0.209 114.674 114.554 -0.148 0.000 2.767 291 T HA 0.112 4.464 4.350 0.003 0.000 0.284 291 T C -0.424 174.145 174.700 -0.219 0.000 0.973 291 T CA -0.368 61.650 62.100 -0.136 0.000 0.996 291 T CB 0.851 69.665 68.868 -0.090 0.000 0.927 291 T HN 0.397 nan 8.240 nan 0.000 0.456 292 D N 1.914 122.212 120.400 -0.170 0.000 2.371 292 D HA 0.102 4.744 4.640 0.003 0.000 0.256 292 D C -0.203 175.995 176.300 -0.169 0.000 1.193 292 D CA -0.391 53.494 54.000 -0.192 0.000 0.881 292 D CB 0.465 41.198 40.800 -0.112 0.000 1.143 292 D HN 0.513 nan 8.370 nan 0.000 0.473 293 c N 3.088 121.542 118.600 -0.243 0.000 2.778 293 c HA 0.174 4.746 4.570 0.003 0.000 0.252 293 c C 1.919 176.041 174.090 0.052 0.000 1.693 293 c CA -0.460 55.812 56.329 -0.095 0.000 1.724 293 c CB -1.019 41.411 42.510 -0.133 0.000 3.153 293 c HN 0.576 nan 8.230 nan 0.000 0.493 294 S N 1.938 117.648 115.700 0.017 0.000 2.447 294 S HA -0.163 4.309 4.470 0.003 0.000 0.233 294 S C 1.574 176.223 174.600 0.081 0.000 1.006 294 S CA 1.939 60.181 58.200 0.070 0.000 0.957 294 S CB -0.221 62.992 63.200 0.021 0.000 0.773 294 S HN 0.917 nan 8.310 nan 0.000 0.507 295 D N 1.006 121.455 120.400 0.082 0.000 2.371 295 D HA -0.034 4.608 4.640 0.003 0.000 0.221 295 D C 1.325 177.721 176.300 0.160 0.000 0.986 295 D CA 0.245 54.310 54.000 0.109 0.000 0.899 295 D CB -0.396 40.473 40.800 0.115 0.000 0.902 295 D HN 0.269 nan 8.370 nan 0.000 0.530 296 V N 0.525 120.513 119.914 0.123 0.000 2.871 296 V HA -0.039 4.083 4.120 0.003 0.000 0.256 296 V C 1.024 177.192 176.094 0.124 0.000 1.082 296 V CA 0.415 62.759 62.300 0.073 0.000 1.105 296 V CB -0.452 31.282 31.823 -0.148 0.000 0.713 296 V HN 0.258 nan 8.190 nan 0.000 0.473 297 I N 3.738 124.352 120.570 0.073 0.000 2.436 297 I HA 0.200 4.372 4.170 0.003 0.000 0.289 297 I C -1.723 174.400 176.117 0.009 0.000 1.083 297 I CA -2.606 58.686 61.300 -0.014 0.000 1.372 297 I CB 0.082 38.055 38.000 -0.045 0.000 1.408 297 I HN 0.183 nan 8.210 nan 0.000 0.516 298 P HA 0.155 nan 4.420 nan 0.000 0.274 298 P C -0.242 177.047 177.300 -0.018 0.000 1.246 298 P CA -0.385 62.722 63.100 0.011 0.000 0.795 298 P CB 0.830 32.539 31.700 0.015 0.000 1.006 299 S N -0.128 115.569 115.700 -0.005 0.000 2.585 299 S HA 0.455 4.927 4.470 0.003 0.000 0.273 299 S C 0.458 175.043 174.600 -0.025 0.000 1.339 299 S CA -0.397 57.795 58.200 -0.013 0.000 1.028 299 S CB 0.416 63.616 63.200 -0.000 0.000 0.906 299 S HN 0.687 nan 8.310 nan 0.000 0.528 300 A N 1.681 124.482 122.820 -0.031 0.000 2.264 300 A HA 0.636 4.958 4.320 0.003 0.000 0.304 300 A C 0.126 177.700 177.584 -0.017 0.000 1.100 300 A CA -0.649 51.366 52.037 -0.037 0.000 0.839 300 A CB 0.494 19.466 19.000 -0.047 0.000 1.121 300 A HN 0.699 nan 8.150 nan 0.000 0.496 301 V N 1.351 121.257 119.914 -0.015 0.000 2.843 301 V HA 0.293 4.415 4.120 0.003 0.000 0.305 301 V C 0.756 176.853 176.094 0.004 0.000 1.065 301 V CA 0.059 62.356 62.300 -0.005 0.000 1.116 301 V CB 1.103 32.922 31.823 -0.007 0.000 0.968 301 V HN 0.933 nan 8.190 nan 0.000 0.487 302 S N 4.397 120.101 115.700 0.008 0.000 2.585 302 S HA 0.194 4.665 4.470 0.003 0.000 0.273 302 S C -0.014 174.595 174.600 0.015 0.000 1.339 302 S CA -0.186 58.023 58.200 0.015 0.000 1.028 302 S CB 0.426 63.634 63.200 0.013 0.000 0.906 302 S HN 0.941 nan 8.310 nan 0.000 0.528 303 N N 1.214 119.927 118.700 0.022 0.000 2.422 303 N HA 0.226 4.968 4.740 0.003 0.000 0.266 303 N C -0.153 175.363 175.510 0.010 0.000 1.007 303 N CA -0.226 52.834 53.050 0.017 0.000 0.941 303 N CB 0.325 38.826 38.487 0.023 0.000 1.115 303 N HN 0.544 nan 8.380 nan 0.000 0.492 304 N N 1.402 120.105 118.700 0.005 0.000 2.236 304 N HA 0.204 4.946 4.740 0.003 0.000 0.196 304 N C -0.339 175.171 175.510 0.000 0.000 1.114 304 N CA -0.340 52.712 53.050 0.003 0.000 0.859 304 N CB 0.544 39.032 38.487 0.002 0.000 0.982 304 N HN 0.566 nan 8.380 nan 0.000 0.493 305 A N 0.855 123.675 122.820 -0.001 0.000 2.371 305 A HA 0.678 5.000 4.320 0.003 0.000 0.257 305 A C 0.228 177.810 177.584 -0.004 0.000 1.089 305 A CA -0.441 51.595 52.037 -0.002 0.000 0.794 305 A CB 0.355 19.353 19.000 -0.003 0.000 1.029 305 A HN 0.211 nan 8.150 nan 0.000 0.488 306 A N 2.974 125.792 122.820 -0.003 0.000 2.293 306 A HA 0.692 5.014 4.320 0.003 0.000 0.302 306 A C -2.353 175.230 177.584 -0.000 0.000 1.119 306 A CA -1.556 50.479 52.037 -0.004 0.000 0.823 306 A CB -0.392 18.607 19.000 -0.001 0.000 1.097 306 A HN 0.664 nan 8.150 nan 0.000 0.491 307 P HA 0.304 nan 4.420 nan 0.000 0.266 307 P C -0.649 176.666 177.300 0.025 0.000 1.195 307 P CA 0.203 63.309 63.100 0.010 0.000 0.768 307 P CB 0.583 32.282 31.700 -0.000 0.000 0.838 308 V N 0.248 120.187 119.914 0.041 0.000 3.114 308 V HA 0.530 4.652 4.120 0.003 0.000 0.308 308 V C -0.643 175.497 176.094 0.077 0.000 1.168 308 V CA -0.986 61.343 62.300 0.049 0.000 1.015 308 V CB 2.212 34.053 31.823 0.030 0.000 1.050 308 V HN 0.262 nan 8.190 nan 0.000 0.433 309 I N 4.489 125.108 120.570 0.082 0.000 2.297 309 I HA 0.414 4.585 4.170 0.003 0.000 0.291 309 I C -2.118 174.043 176.117 0.074 0.000 1.033 309 I CA -1.688 59.672 61.300 0.100 0.000 1.253 309 I CB 2.070 40.124 38.000 0.090 0.000 1.396 309 I HN 0.580 nan 8.210 nan 0.000 0.476 310 P HA 0.141 nan 4.420 nan 0.000 0.276 310 P C 0.544 177.843 177.300 -0.002 0.000 1.252 310 P CA 0.070 63.171 63.100 0.002 0.000 0.802 310 P CB 1.048 32.698 31.700 -0.083 0.000 1.035 311 G N -0.012 108.745 108.800 -0.071 0.000 2.258 311 G HA2 -0.134 3.827 3.960 0.003 0.000 0.274 311 G HA3 -0.134 3.827 3.960 0.003 0.000 0.274 311 G C 0.893 175.791 174.900 -0.004 0.000 1.021 311 G CA 0.774 45.835 45.100 -0.065 0.000 0.798 311 G HN 1.071 nan 8.290 nan 0.000 0.507 312 G N -1.889 106.915 108.800 0.007 0.000 2.234 312 G HA2 -0.217 3.745 3.960 0.003 0.000 0.235 312 G HA3 -0.217 3.745 3.960 0.003 0.000 0.235 312 G C 0.648 175.564 174.900 0.027 0.000 0.997 312 G CA 0.416 45.524 45.100 0.014 0.000 0.623 312 G HN 1.306 nan 8.290 nan 0.000 0.514 313 L N 1.544 122.795 121.223 0.048 0.000 2.476 313 L HA 0.549 4.891 4.340 0.003 0.000 0.264 313 L C 1.398 178.283 176.870 0.026 0.000 1.224 313 L CA 0.701 55.568 54.840 0.044 0.000 0.821 313 L CB 0.558 42.665 42.059 0.080 0.000 1.101 313 L HN 0.543 nan 8.230 nan 0.000 0.488 314 T N -2.982 111.574 114.554 0.003 0.000 2.693 314 T HA 0.309 4.660 4.350 0.003 0.000 0.278 314 T C 0.783 175.456 174.700 -0.044 0.000 0.994 314 T CA -0.766 61.331 62.100 -0.005 0.000 1.033 314 T CB 1.100 69.963 68.868 -0.008 0.000 1.342 314 T HN 0.116 nan 8.240 nan 0.000 0.538 315 V N 1.433 121.315 119.914 -0.053 0.000 2.594 315 V HA -0.109 4.012 4.120 0.003 0.000 0.253 315 V C 2.163 178.159 176.094 -0.163 0.000 1.069 315 V CA 1.957 64.171 62.300 -0.143 0.000 1.082 315 V CB -0.891 30.889 31.823 -0.072 0.000 0.680 315 V HN 0.820 nan 8.190 nan 0.000 0.469 316 D N 0.221 120.564 120.400 -0.095 0.000 2.309 316 D HA -0.147 4.495 4.640 0.003 0.000 0.212 316 D C 1.526 177.766 176.300 -0.099 0.000 0.968 316 D CA 1.152 55.100 54.000 -0.087 0.000 0.882 316 D CB -0.099 40.669 40.800 -0.054 0.000 0.918 316 D HN 0.536 nan 8.370 nan 0.000 0.503 317 D N 0.349 120.687 120.400 -0.103 0.000 2.350 317 D HA -0.000 4.642 4.640 0.003 0.000 0.213 317 D C 1.154 177.369 176.300 -0.141 0.000 1.031 317 D CA -0.074 53.867 54.000 -0.098 0.000 0.861 317 D CB 1.104 41.867 40.800 -0.062 0.000 0.926 317 D HN 0.257 nan 8.370 nan 0.000 0.520 318 I N 0.944 121.383 120.570 -0.218 0.000 2.365 318 I HA 0.149 4.321 4.170 0.003 0.000 0.291 318 I C -0.236 175.730 176.117 -0.252 0.000 1.004 318 I CA -0.269 60.864 61.300 -0.279 0.000 1.311 318 I CB 1.066 38.754 38.000 -0.520 0.000 1.401 318 I HN -0.237 nan 8.210 nan 0.000 0.491 319 E N 6.796 126.887 120.200 -0.181 0.000 1.802 319 E HA 0.174 4.526 4.350 0.003 0.000 0.265 319 E C -0.325 176.207 176.600 -0.114 0.000 1.168 319 E CA -0.387 55.931 56.400 -0.136 0.000 1.033 319 E CB 0.494 30.122 29.700 -0.120 0.000 1.095 319 E HN 0.486 nan 8.360 nan 0.000 0.436 320 V N 2.364 122.207 119.914 -0.118 0.000 2.557 320 V HA -0.103 4.019 4.120 0.003 0.000 0.301 320 V C 0.966 177.058 176.094 -0.004 0.000 1.026 320 V CA 0.794 63.076 62.300 -0.030 0.000 1.137 320 V CB 1.005 32.825 31.823 -0.006 0.000 0.917 320 V HN 0.578 nan 8.190 nan 0.000 0.484 321 S N 2.010 117.728 115.700 0.031 0.000 2.780 321 S HA 0.104 4.576 4.470 0.003 0.000 0.248 321 S C 0.168 174.788 174.600 0.032 0.000 1.036 321 S CA -0.219 57.985 58.200 0.007 0.000 1.061 321 S CB 0.628 63.808 63.200 -0.032 0.000 1.037 321 S HN 0.808 nan 8.310 nan 0.000 0.584 322 c N 5.579 124.219 118.600 0.066 0.000 2.223 322 c HA 0.480 5.051 4.570 0.003 0.000 0.324 322 c C -1.416 172.702 174.090 0.047 0.000 1.196 322 c CA -2.091 54.273 56.329 0.059 0.000 1.628 322 c CB 0.354 42.908 42.510 0.074 0.000 2.229 322 c HN 0.301 nan 8.230 nan 0.000 0.486 323 P HA -0.048 nan 4.420 nan 0.000 0.234 323 P C 0.978 178.292 177.300 0.023 0.000 1.167 323 P CA 1.059 64.173 63.100 0.023 0.000 0.763 323 P CB 0.197 31.906 31.700 0.014 0.000 0.835 324 S N -0.950 114.765 115.700 0.025 0.000 2.444 324 S HA 0.023 4.495 4.470 0.003 0.000 0.223 324 S C 0.992 175.606 174.600 0.022 0.000 1.054 324 S CA -0.182 58.031 58.200 0.020 0.000 0.947 324 S CB -0.507 62.703 63.200 0.017 0.000 0.850 324 S HN 0.121 nan 8.310 nan 0.000 0.527 325 E N 4.505 124.719 120.200 0.024 0.000 2.194 325 E HA 0.261 4.613 4.350 0.003 0.000 0.284 325 E C -2.589 174.034 176.600 0.039 0.000 1.035 325 E CA -2.470 53.941 56.400 0.018 0.000 0.836 325 E CB 0.899 30.600 29.700 0.003 0.000 1.070 325 E HN 0.175 nan 8.360 nan 0.000 0.401 326 P HA -0.007 nan 4.420 nan 0.000 0.272 326 P C -0.377 176.980 177.300 0.096 0.000 1.223 326 P CA -0.212 62.934 63.100 0.077 0.000 0.784 326 P CB 0.394 32.128 31.700 0.057 0.000 0.923 327 F N 3.479 123.431 119.950 0.004 0.000 2.578 327 F HA 0.143 4.672 4.527 0.004 0.000 0.376 327 F C -1.554 174.249 175.800 0.004 0.000 1.085 327 F CA -1.160 56.844 58.000 0.007 0.000 1.260 327 F CB -0.512 38.493 39.000 0.009 0.000 1.095 327 F HN 0.257 nan 8.300 nan 0.000 0.573 328 P HA -0.042 nan 4.420 nan 0.000 0.267 328 P C -1.130 176.147 177.300 -0.039 0.000 1.200 328 P CA -0.054 62.899 63.100 -0.245 0.000 0.772 328 P CB 0.456 31.936 31.700 -0.367 0.000 0.855 329 E N 2.609 122.809 120.200 0.000 0.000 1.881 329 E HA 0.159 4.511 4.350 0.003 0.000 0.264 329 E C -0.774 175.850 176.600 0.039 0.000 1.243 329 E CA 0.339 56.766 56.400 0.045 0.000 0.965 329 E CB -1.204 28.509 29.700 0.021 0.000 1.055 329 E HN 0.224 nan 8.360 nan 0.000 0.412 330 I N 2.743 123.365 120.570 0.086 0.000 2.525 330 I HA 0.422 4.594 4.170 0.003 0.000 0.301 330 I C 0.423 176.582 176.117 0.070 0.000 0.992 330 I CA -0.783 60.560 61.300 0.072 0.000 1.162 330 I CB 1.734 39.808 38.000 0.122 0.000 1.332 330 I HN 0.509 nan 8.210 nan 0.000 0.458 331 A N 4.065 126.913 122.820 0.046 0.000 2.448 331 A HA 0.479 4.801 4.320 0.003 0.000 0.239 331 A C 0.157 177.768 177.584 0.045 0.000 1.080 331 A CA 0.169 52.229 52.037 0.038 0.000 0.779 331 A CB 0.097 19.111 19.000 0.024 0.000 1.026 331 A HN 0.692 nan 8.150 nan 0.000 0.499 332 T N -0.080 114.494 114.554 0.034 0.000 2.950 332 T HA 0.689 5.041 4.350 0.003 0.000 0.288 332 T C -0.184 174.527 174.700 0.018 0.000 1.035 332 T CA 0.428 62.546 62.100 0.031 0.000 1.028 332 T CB 1.580 70.464 68.868 0.027 0.000 1.109 332 T HN 1.293 nan 8.240 nan 0.000 0.514 333 A N 0.822 123.650 122.820 0.012 0.000 2.414 333 A HA 0.642 4.964 4.320 0.003 0.000 0.306 333 A C -0.132 177.451 177.584 -0.003 0.000 1.054 333 A CA -0.723 51.314 52.037 0.000 0.000 0.724 333 A CB 1.300 20.294 19.000 -0.011 0.000 1.267 333 A HN 0.648 nan 8.150 nan 0.000 0.418 334 S N 1.661 117.358 115.700 -0.005 0.000 3.940 334 S HA 0.466 4.938 4.470 0.003 0.000 0.210 334 S C 0.563 175.156 174.600 -0.012 0.000 1.419 334 S CA 0.086 58.282 58.200 -0.006 0.000 0.912 334 S CB -0.062 63.136 63.200 -0.004 0.000 1.489 334 S HN 1.073 nan 8.310 nan 0.000 0.469 335 G N 2.511 111.300 108.800 -0.018 0.000 2.509 335 G HA2 0.698 4.660 3.960 0.003 0.000 0.328 335 G HA3 0.698 4.660 3.960 0.003 0.000 0.328 335 G C -2.836 172.051 174.900 -0.023 0.000 1.194 335 G CA -1.774 43.308 45.100 -0.029 0.000 0.967 335 G HN 0.276 nan 8.290 nan 0.000 0.488 336 P HA 0.280 nan 4.420 nan 0.000 0.276 336 P C -0.463 176.813 177.300 -0.040 0.000 1.244 336 P CA -0.723 62.364 63.100 -0.021 0.000 0.801 336 P CB 1.300 32.989 31.700 -0.019 0.000 1.006 337 L N 3.741 124.952 121.223 -0.021 0.000 2.540 337 L HA 0.127 4.469 4.340 0.003 0.000 0.276 337 L C -1.536 175.270 176.870 -0.107 0.000 1.212 337 L CA -0.702 54.117 54.840 -0.034 0.000 0.893 337 L CB -0.996 41.102 42.059 0.064 0.000 1.138 337 L HN 0.365 nan 8.230 nan 0.000 0.491 338 P HA 0.113 nan 4.420 nan 0.000 0.274 338 P C -1.118 176.097 177.300 -0.142 0.000 1.237 338 P CA -0.550 62.391 63.100 -0.264 0.000 0.793 338 P CB 1.100 32.537 31.700 -0.439 0.000 0.977 339 S N 0.931 116.590 115.700 -0.068 0.000 2.596 339 S HA 0.471 4.943 4.470 0.003 0.000 0.318 339 S C -0.382 174.223 174.600 0.007 0.000 1.097 339 S CA -0.771 57.435 58.200 0.010 0.000 1.080 339 S CB -0.186 63.025 63.200 0.017 0.000 0.991 339 S HN 0.243 nan 8.310 nan 0.000 0.471 340 L N 4.011 125.265 121.223 0.051 0.000 2.292 340 L HA 0.607 4.949 4.340 0.003 0.000 0.284 340 L C 0.769 177.667 176.870 0.046 0.000 1.065 340 L CA -0.767 54.099 54.840 0.044 0.000 0.806 340 L CB 1.077 43.188 42.059 0.086 0.000 1.175 340 L HN 0.690 nan 8.230 nan 0.000 0.431 341 A N 5.431 128.268 122.820 0.028 0.000 2.351 341 A HA 0.548 4.870 4.320 0.003 0.000 0.257 341 A C -2.127 175.476 177.584 0.031 0.000 1.087 341 A CA -1.229 50.826 52.037 0.029 0.000 0.798 341 A CB -0.340 18.671 19.000 0.019 0.000 1.033 341 A HN 0.522 nan 8.150 nan 0.000 0.488 342 P HA 0.182 nan 4.420 nan 0.000 0.266 342 P C -0.097 177.203 177.300 0.000 0.000 1.193 342 P CA 0.302 63.414 63.100 0.020 0.000 0.770 342 P CB 0.388 32.119 31.700 0.051 0.000 0.836 343 A N 4.907 127.708 122.820 -0.032 0.000 2.462 343 A HA 0.390 4.711 4.320 0.003 0.000 0.243 343 A C -1.639 175.926 177.584 -0.033 0.000 1.076 343 A CA -0.883 51.131 52.037 -0.038 0.000 0.773 343 A CB -1.162 17.797 19.000 -0.069 0.000 1.010 343 A HN 0.464 nan 8.150 nan 0.000 0.493 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 344 P CB 0.000 31.697 31.700 -0.005 0.000 0.726