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 3bt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DRICTGITSS NSPHVVKTAT QGEVNVTGVI PLTTTPTKSH FANLKGTQTR DATA SEQUENCE GKLCPNCLNc TDLDVALGRP KcMGTIPSAK ASILHEVKPV TSGcFPIMHD DATA SEQUENCE RTKIRQLPNL LRGYENIRLS ARNVTNAETA PGGPYIVGTS GScPNVTNGN DATA SEQUENCE GFFATMAWAV PKNKTATNPL TVEVPYIcTK GEDQITVWGF HSDDETQMVK DATA SEQUENCE LYGDSKPQKF TSSANGVTTH YVSQIGGFPN QAEDEGLPQS GRIVVDYMVQ DATA SEQUENCE KPGKTGTIAY QRGVLLPQKV WcASGRSKVI KGSLPLIGEA DcLHEKYGGL DATA SEQUENCE NKSKPYYTGE HAKAIGNcPI WVKTPLKLAN GTKYRPPAKL LK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 R N 1.757 122.254 120.500 -0.004 0.000 2.480 2 R HA 0.742 5.082 4.340 0.000 0.000 0.306 2 R C -0.935 175.362 176.300 -0.005 0.000 0.958 2 R CA -0.616 55.481 56.100 -0.005 0.000 0.861 2 R CB 1.034 31.331 30.300 -0.005 0.000 1.171 2 R HN 0.414 nan 8.270 nan 0.000 0.445 3 I N 3.505 124.071 120.570 -0.005 0.000 2.441 3 I HA 0.440 4.610 4.170 0.000 0.000 0.295 3 I C -0.451 175.662 176.117 -0.006 0.000 0.994 3 I CA -0.638 60.658 61.300 -0.006 0.000 1.144 3 I CB 1.904 39.901 38.000 -0.005 0.000 1.314 3 I HN 0.587 nan 8.210 nan 0.000 0.445 4 C N 2.148 121.444 119.300 -0.007 0.000 3.080 4 C HA 0.682 5.142 4.460 0.000 0.000 0.307 4 C C 0.251 175.236 174.990 -0.009 0.000 1.311 4 C CA -0.616 58.397 59.018 -0.009 0.000 1.533 4 C CB 2.202 29.936 27.740 -0.010 0.000 1.970 4 C HN 0.815 nan 8.230 nan 0.000 0.467 5 T N -0.229 114.319 114.554 -0.010 0.000 2.909 5 T HA 0.779 5.129 4.350 0.000 0.000 0.286 5 T C -0.055 174.636 174.700 -0.014 0.000 1.002 5 T CA -0.220 61.874 62.100 -0.011 0.000 1.074 5 T CB 1.582 70.444 68.868 -0.010 0.000 0.984 5 T HN 1.272 nan 8.240 nan 0.000 0.495 6 G N 0.889 109.680 108.800 -0.015 0.000 2.695 6 G HA2 0.671 4.631 3.960 0.000 0.000 0.290 6 G HA3 0.671 4.631 3.960 0.000 0.000 0.290 6 G C -1.058 173.830 174.900 -0.021 0.000 1.410 6 G CA -1.153 43.935 45.100 -0.020 0.000 0.844 6 G HN 1.151 nan 8.290 nan 0.000 0.478 7 I N -2.325 118.228 120.570 -0.028 0.000 3.133 7 I HA 0.816 4.986 4.170 0.000 0.000 0.311 7 I C 0.102 176.199 176.117 -0.034 0.000 1.072 7 I CA -0.899 60.384 61.300 -0.028 0.000 1.015 7 I CB 2.002 39.985 38.000 -0.029 0.000 1.233 7 I HN 0.396 nan 8.210 nan 0.000 0.473 8 T N 1.559 116.096 114.554 -0.029 0.000 2.882 8 T HA 0.310 4.660 4.350 0.000 0.000 0.287 8 T C -0.100 174.570 174.700 -0.049 0.000 1.014 8 T CA -0.423 61.661 62.100 -0.027 0.000 1.049 8 T CB 1.027 69.890 68.868 -0.009 0.000 1.001 8 T HN 0.645 nan 8.240 nan 0.000 0.525 9 S N 0.783 116.455 115.700 -0.046 0.000 2.502 9 S HA 0.731 5.201 4.470 0.000 0.000 0.304 9 S C -0.607 173.998 174.600 0.009 0.000 1.097 9 S CA -0.475 57.688 58.200 -0.061 0.000 1.045 9 S CB 0.569 63.715 63.200 -0.091 0.000 1.019 9 S HN 1.008 nan 8.310 nan 0.000 0.481 10 S N 3.443 119.181 115.700 0.064 0.000 2.683 10 S HA 0.401 4.872 4.470 0.000 0.000 0.269 10 S C -0.991 173.689 174.600 0.133 0.000 1.165 10 S CA -1.033 57.218 58.200 0.085 0.000 0.840 10 S CB 0.452 63.687 63.200 0.058 0.000 1.169 10 S HN 0.821 nan 8.310 nan 0.000 0.490 11 N N 0.567 119.321 118.700 0.089 0.000 2.386 11 N HA 0.088 4.828 4.740 0.000 0.000 0.273 11 N C -0.825 174.729 175.510 0.074 0.000 1.331 11 N CA 0.385 53.471 53.050 0.061 0.000 0.891 11 N CB 0.105 38.610 38.487 0.030 0.000 1.139 11 N HN 0.520 nan 8.380 nan 0.000 0.487 12 S N 5.049 120.776 115.700 0.046 0.000 2.112 12 S HA 0.219 4.689 4.470 0.000 0.000 0.151 12 S C -1.894 172.645 174.600 -0.102 0.000 1.723 12 S CA -0.810 57.420 58.200 0.050 0.000 1.263 12 S CB 1.462 64.771 63.200 0.183 0.000 1.194 12 S HN 0.654 nan 8.310 nan 0.000 0.419 13 P HA 0.042 nan 4.420 nan 0.000 0.239 13 P C -0.263 176.852 177.300 -0.309 0.000 1.188 13 P CA 0.267 63.172 63.100 -0.325 0.000 0.794 13 P CB 0.088 31.538 31.700 -0.418 0.000 0.937 14 H N -0.244 118.814 119.070 -0.019 0.000 2.548 14 H HA 0.345 4.901 4.556 0.000 0.000 0.331 14 H C -0.094 175.226 175.328 -0.013 0.000 1.093 14 H CA -0.620 55.420 56.048 -0.014 0.000 1.367 14 H CB 1.910 31.669 29.762 -0.005 0.000 1.455 14 H HN -0.147 nan 8.280 nan 0.000 0.519 15 V N 3.992 123.959 119.914 0.088 0.000 2.667 15 V HA 0.349 4.469 4.120 0.000 0.000 0.308 15 V C -0.374 175.745 176.094 0.042 0.000 1.048 15 V CA -0.594 61.733 62.300 0.045 0.000 0.928 15 V CB 2.287 34.116 31.823 0.009 0.000 1.004 15 V HN 0.513 nan 8.190 nan 0.000 0.444 16 V N 5.515 125.448 119.914 0.031 0.000 2.962 16 V HA 0.553 4.673 4.120 0.000 0.000 0.313 16 V C -0.807 175.293 176.094 0.008 0.000 1.099 16 V CA -1.040 61.271 62.300 0.019 0.000 0.971 16 V CB 2.711 34.546 31.823 0.021 0.000 1.028 16 V HN 0.884 nan 8.190 nan 0.000 0.430 17 K N 1.806 122.205 120.400 -0.001 0.000 2.248 17 K HA 0.523 4.843 4.320 0.000 0.000 0.281 17 K C -0.362 176.235 176.600 -0.005 0.000 1.054 17 K CA -0.195 56.088 56.287 -0.007 0.000 0.903 17 K CB 1.187 33.676 32.500 -0.018 0.000 1.077 17 K HN 0.774 nan 8.250 nan 0.000 0.474 18 T N -1.573 112.980 114.554 -0.003 0.000 2.916 18 T HA 0.572 4.922 4.350 0.000 0.000 0.292 18 T C 0.900 175.598 174.700 -0.004 0.000 1.055 18 T CA -0.404 61.695 62.100 -0.002 0.000 1.009 18 T CB 1.904 70.775 68.868 0.004 0.000 1.118 18 T HN 0.445 nan 8.240 nan 0.000 0.497 19 A N 1.257 124.074 122.820 -0.005 0.000 1.874 19 A HA 0.164 4.484 4.320 0.000 0.000 0.214 19 A C 2.335 179.918 177.584 -0.003 0.000 1.189 19 A CA 1.692 53.726 52.037 -0.005 0.000 0.615 19 A CB -1.303 17.694 19.000 -0.006 0.000 0.830 19 A HN 0.844 nan 8.150 nan 0.000 0.443 20 T N -0.579 113.974 114.554 -0.001 0.000 3.014 20 T HA 0.027 4.378 4.350 0.000 0.000 0.263 20 T C 1.507 176.208 174.700 0.003 0.000 1.078 20 T CA 1.101 63.201 62.100 0.000 0.000 1.135 20 T CB -0.071 68.797 68.868 0.001 0.000 0.895 20 T HN 0.547 nan 8.240 nan 0.000 0.480 21 Q N 0.080 119.882 119.800 0.004 0.000 2.179 21 Q HA 0.379 4.719 4.340 0.000 0.000 0.213 21 Q C 1.139 177.144 176.000 0.009 0.000 0.833 21 Q CA -0.030 55.777 55.803 0.008 0.000 0.990 21 Q CB 1.129 29.874 28.738 0.012 0.000 1.132 21 Q HN 0.503 nan 8.270 nan 0.000 0.493 22 G N 2.632 111.435 108.800 0.005 0.000 2.547 22 G HA2 -0.347 3.613 3.960 0.000 0.000 0.271 22 G HA3 -0.347 3.613 3.960 0.000 0.000 0.271 22 G C -0.429 174.474 174.900 0.004 0.000 1.209 22 G CA -0.137 44.965 45.100 0.003 0.000 0.959 22 G HN 0.381 nan 8.290 nan 0.000 0.563 23 E N -0.157 120.046 120.200 0.005 0.000 2.156 23 E HA 0.528 4.878 4.350 0.000 0.000 0.279 23 E C 0.174 176.782 176.600 0.013 0.000 0.965 23 E CA -0.411 55.993 56.400 0.006 0.000 0.789 23 E CB 1.314 31.014 29.700 -0.000 0.000 1.098 23 E HN 1.222 nan 8.360 nan 0.000 0.397 24 V N 1.517 121.444 119.914 0.021 0.000 2.914 24 V HA 0.558 4.678 4.120 0.000 0.000 0.314 24 V C -0.549 175.572 176.094 0.045 0.000 1.084 24 V CA -1.135 61.188 62.300 0.037 0.000 0.963 24 V CB 1.812 33.662 31.823 0.046 0.000 1.025 24 V HN 0.615 nan 8.190 nan 0.000 0.432 25 N N 1.287 120.023 118.700 0.059 0.000 2.529 25 N HA 0.684 5.424 4.740 0.000 0.000 0.278 25 N C -0.763 174.818 175.510 0.119 0.000 1.146 25 N CA -0.146 52.941 53.050 0.060 0.000 0.980 25 N CB 1.637 40.117 38.487 -0.012 0.000 1.124 25 N HN 0.721 nan 8.380 nan 0.000 0.458 26 V N 0.792 120.781 119.914 0.125 0.000 2.925 26 V HA 0.228 4.348 4.120 0.000 0.000 0.311 26 V C 1.007 177.207 176.094 0.177 0.000 1.104 26 V CA -0.642 61.737 62.300 0.132 0.000 0.954 26 V CB 1.979 33.857 31.823 0.091 0.000 1.022 26 V HN 0.834 nan 8.190 nan 0.000 0.427 27 T N 2.286 116.924 114.554 0.140 0.000 2.570 27 T HA -0.043 4.307 4.350 0.000 0.000 0.266 27 T C 0.668 175.476 174.700 0.181 0.000 1.071 27 T CA 2.005 64.189 62.100 0.140 0.000 1.172 27 T CB -0.179 68.736 68.868 0.078 0.000 0.864 27 T HN 1.029 nan 8.240 nan 0.000 0.421 28 G N -0.493 108.341 108.800 0.056 0.000 2.684 28 G HA2 0.582 4.542 3.960 0.000 0.000 0.290 28 G HA3 0.582 4.542 3.960 0.000 0.000 0.290 28 G C -1.645 173.119 174.900 -0.226 0.000 1.425 28 G CA -0.388 44.627 45.100 -0.142 0.000 0.822 28 G HN 0.596 nan 8.290 nan 0.000 0.482 29 V N -2.050 117.631 119.914 -0.388 0.000 3.049 29 V HA 0.735 4.855 4.120 0.000 0.000 0.309 29 V C -0.707 175.279 176.094 -0.179 0.000 1.148 29 V CA -1.167 60.992 62.300 -0.235 0.000 0.990 29 V CB 1.761 33.457 31.823 -0.212 0.000 1.039 29 V HN 0.739 nan 8.190 nan 0.000 0.430 30 I N 3.818 124.325 120.570 -0.104 0.000 2.304 30 I HA 0.492 4.662 4.170 0.000 0.000 0.291 30 I C -2.376 173.705 176.117 -0.061 0.000 1.018 30 I CA -1.794 59.460 61.300 -0.077 0.000 1.260 30 I CB 1.877 39.843 38.000 -0.057 0.000 1.390 30 I HN 0.501 nan 8.210 nan 0.000 0.475 31 P HA 0.241 nan 4.420 nan 0.000 0.278 31 P C -0.046 177.235 177.300 -0.031 0.000 1.238 31 P CA -0.268 62.812 63.100 -0.034 0.000 0.794 31 P CB 0.887 32.569 31.700 -0.030 0.000 0.955 32 L N -0.031 121.192 121.223 -0.001 0.000 2.766 32 L HA 0.279 4.619 4.340 0.000 0.000 0.242 32 L C 0.653 177.536 176.870 0.022 0.000 1.136 32 L CA 0.350 55.181 54.840 -0.016 0.000 0.933 32 L CB 0.129 42.237 42.059 0.082 0.000 1.241 32 L HN 0.303 nan 8.230 nan 0.000 0.522 33 T N -0.132 114.439 114.554 0.029 0.000 2.932 33 T HA 0.721 5.071 4.350 0.000 0.000 0.289 33 T C -0.283 174.423 174.700 0.009 0.000 1.039 33 T CA -0.251 61.871 62.100 0.037 0.000 1.024 33 T CB 2.267 71.143 68.868 0.014 0.000 1.090 33 T HN -0.021 nan 8.240 nan 0.000 0.496 34 T N 1.149 115.715 114.554 0.021 0.000 2.889 34 T HA 0.460 4.810 4.350 0.000 0.000 0.315 34 T C -0.937 173.751 174.700 -0.019 0.000 1.291 34 T CA -0.806 61.284 62.100 -0.016 0.000 1.028 34 T CB 1.678 70.521 68.868 -0.041 0.000 1.235 34 T HN 0.469 nan 8.240 nan 0.000 0.491 35 T N 4.017 118.528 114.554 -0.072 0.000 2.749 35 T HA 0.561 4.911 4.350 0.000 0.000 0.287 35 T C -2.264 172.253 174.700 -0.306 0.000 0.970 35 T CA -1.074 60.937 62.100 -0.149 0.000 0.980 35 T CB 0.790 69.603 68.868 -0.091 0.000 0.924 35 T HN 0.321 nan 8.240 nan 0.000 0.456 36 P HA 0.406 nan 4.420 nan 0.000 0.275 36 P C -0.497 176.428 177.300 -0.625 0.000 1.266 36 P CA -0.593 62.117 63.100 -0.651 0.000 0.793 36 P CB 0.416 31.583 31.700 -0.889 0.000 1.074 37 T N -2.897 111.464 114.554 -0.321 0.000 2.861 37 T HA 0.464 4.814 4.350 0.000 0.000 0.287 37 T C -0.386 174.323 174.700 0.014 0.000 1.003 37 T CA -1.182 60.859 62.100 -0.099 0.000 0.977 37 T CB 1.218 70.043 68.868 -0.071 0.000 0.996 37 T HN 0.261 nan 8.240 nan 0.000 0.448 38 K N 2.548 123.031 120.400 0.139 0.000 2.504 38 K HA 0.268 4.588 4.320 0.000 0.000 0.278 38 K C -0.018 176.567 176.600 -0.025 0.000 1.025 38 K CA 0.595 56.927 56.287 0.074 0.000 1.093 38 K CB -0.416 32.126 32.500 0.069 0.000 0.873 38 K HN 0.956 nan 8.250 nan 0.000 0.483 39 S N 2.094 117.723 115.700 -0.119 0.000 2.656 39 S HA 0.389 4.860 4.470 0.000 0.000 0.273 39 S C -0.913 173.538 174.600 -0.248 0.000 1.168 39 S CA -0.854 57.248 58.200 -0.163 0.000 0.817 39 S CB 0.082 63.132 63.200 -0.250 0.000 1.146 39 S HN 0.897 nan 8.310 nan 0.000 0.475 40 H N -0.233 118.802 119.070 -0.059 0.000 2.836 40 H HA 0.558 5.114 4.556 0.000 0.000 0.368 40 H C -0.619 174.682 175.328 -0.045 0.000 1.164 40 H CA -0.321 55.739 56.048 0.021 0.000 1.425 40 H CB -0.139 29.660 29.762 0.061 0.000 1.414 40 H HN 0.448 nan 8.280 nan 0.000 0.614 41 F N 0.479 120.493 119.950 0.106 0.000 2.352 41 F HA 0.582 5.109 4.527 0.000 0.000 0.304 41 F C 0.724 176.588 175.800 0.107 0.000 1.215 41 F CA 0.276 58.303 58.000 0.045 0.000 1.121 41 F CB 0.674 39.690 39.000 0.026 0.000 1.329 41 F HN 0.920 nan 8.300 nan 0.000 0.528 42 A N 0.430 123.398 122.820 0.246 0.000 2.610 42 A HA 0.371 4.691 4.320 0.000 0.000 0.291 42 A C -1.202 176.449 177.584 0.112 0.000 1.086 42 A CA -0.922 51.210 52.037 0.158 0.000 0.677 42 A CB 1.027 20.085 19.000 0.098 0.000 1.278 42 A HN 0.598 nan 8.150 nan 0.000 0.414 43 N N 0.856 119.602 118.700 0.077 0.000 2.452 43 N HA 0.108 4.848 4.740 0.000 0.000 0.266 43 N C -0.601 174.933 175.510 0.041 0.000 1.209 43 N CA -0.018 53.062 53.050 0.049 0.000 0.929 43 N CB 0.401 38.910 38.487 0.036 0.000 1.063 43 N HN 0.657 nan 8.380 nan 0.000 0.472 44 L N 5.480 126.725 121.223 0.036 0.000 2.530 44 L HA 0.012 4.352 4.340 0.000 0.000 0.273 44 L C 1.587 178.469 176.870 0.021 0.000 1.141 44 L CA 0.242 55.100 54.840 0.029 0.000 0.905 44 L CB 0.110 42.186 42.059 0.028 0.000 1.202 44 L HN 0.510 nan 8.230 nan 0.000 0.473 45 K N 3.903 124.314 120.400 0.018 0.000 2.303 45 K HA -0.274 4.046 4.320 0.000 0.000 0.223 45 K C 1.068 177.676 176.600 0.013 0.000 0.745 45 K CA 2.262 58.557 56.287 0.014 0.000 0.940 45 K CB -1.064 31.442 32.500 0.011 0.000 0.518 45 K HN 0.920 nan 8.250 nan 0.000 0.861 46 G N 1.211 110.018 108.800 0.012 0.000 3.340 46 G HA2 0.100 4.060 3.960 0.000 0.000 0.240 46 G HA3 0.100 4.060 3.960 0.000 0.000 0.240 46 G C -0.034 174.873 174.900 0.011 0.000 1.327 46 G CA 0.661 45.768 45.100 0.011 0.000 1.170 46 G HN 0.470 nan 8.290 nan 0.000 0.520 47 T N -1.666 112.894 114.554 0.011 0.000 2.630 47 T HA 0.554 4.904 4.350 0.000 0.000 0.300 47 T C -1.361 173.344 174.700 0.008 0.000 1.261 47 T CA -0.827 61.278 62.100 0.009 0.000 1.060 47 T CB 1.504 70.376 68.868 0.007 0.000 1.670 47 T HN 0.075 nan 8.240 nan 0.000 0.473 48 Q N 0.165 119.968 119.800 0.005 0.000 2.372 48 Q HA 0.692 5.032 4.340 0.000 0.000 0.273 48 Q C -1.458 174.539 176.000 -0.005 0.000 1.078 48 Q CA -0.636 55.169 55.803 0.002 0.000 0.806 48 Q CB 2.381 31.120 28.738 0.002 0.000 1.332 48 Q HN 0.616 nan 8.270 nan 0.000 0.435 49 T N 1.774 116.323 114.554 -0.008 0.000 2.786 49 T HA 0.420 4.770 4.350 0.000 0.000 0.283 49 T C -0.417 174.257 174.700 -0.043 0.000 0.992 49 T CA -0.923 61.164 62.100 -0.022 0.000 0.954 49 T CB 0.702 69.565 68.868 -0.009 0.000 0.934 49 T HN 0.254 nan 8.240 nan 0.000 0.440 50 R N 1.949 122.410 120.500 -0.065 0.000 2.570 50 R HA 0.328 4.668 4.340 0.000 0.000 0.277 50 R C 1.032 177.251 176.300 -0.135 0.000 1.039 50 R CA 0.141 56.189 56.100 -0.087 0.000 1.065 50 R CB 0.738 30.979 30.300 -0.099 0.000 0.964 50 R HN 0.876 nan 8.270 nan 0.000 0.428 51 G N 1.754 110.486 108.800 -0.114 0.000 2.930 51 G HA2 0.031 3.991 3.960 0.000 0.000 0.209 51 G HA3 0.031 3.991 3.960 0.000 0.000 0.209 51 G C 0.142 174.975 174.900 -0.112 0.000 2.018 51 G CA -0.271 44.747 45.100 -0.137 0.000 0.751 51 G HN 0.369 nan 8.290 nan 0.000 0.770 52 K N 0.707 121.126 120.400 0.031 0.000 2.627 52 K HA 0.269 4.589 4.320 0.000 0.000 0.212 52 K C 0.697 177.329 176.600 0.052 0.000 1.041 52 K CA -0.180 56.179 56.287 0.120 0.000 1.205 52 K CB 0.152 32.716 32.500 0.108 0.000 0.936 52 K HN 0.242 nan 8.250 nan 0.000 0.489 53 L N -1.482 119.741 121.223 -0.001 0.000 4.894 53 L HA -0.288 4.052 4.340 0.000 0.000 0.391 53 L C -0.428 176.436 176.870 -0.010 0.000 0.780 53 L CA 1.505 56.328 54.840 -0.029 0.000 2.289 53 L CB -0.996 41.037 42.059 -0.043 0.000 1.102 53 L HN 0.381 nan 8.230 nan 0.000 0.635 54 C N 1.387 120.696 119.300 0.016 0.000 2.789 54 C HA 0.571 5.032 4.460 0.000 0.000 0.324 54 C C -2.197 172.810 174.990 0.029 0.000 1.042 54 C CA -1.144 57.892 59.018 0.029 0.000 1.396 54 C CB 0.853 28.623 27.740 0.051 0.000 1.870 54 C HN 0.330 nan 8.230 nan 0.000 0.470 55 P HA 0.196 nan 4.420 nan 0.000 0.276 55 P C 0.455 177.768 177.300 0.021 0.000 1.252 55 P CA 0.552 63.664 63.100 0.020 0.000 0.802 55 P CB 0.632 32.340 31.700 0.013 0.000 1.035 56 N N -0.274 118.438 118.700 0.019 0.000 2.961 56 N HA -0.188 4.552 4.740 0.000 0.000 0.223 56 N C -0.721 174.803 175.510 0.022 0.000 0.866 56 N CA 1.076 54.137 53.050 0.019 0.000 1.030 56 N CB -1.582 36.916 38.487 0.018 0.000 1.037 56 N HN 0.410 nan 8.380 nan 0.000 0.608 57 C N 2.606 121.922 119.300 0.028 0.000 2.438 57 C HA 0.497 4.957 4.460 0.000 0.000 0.366 57 C C 1.198 176.205 174.990 0.029 0.000 1.390 57 C CA -0.830 58.207 59.018 0.033 0.000 1.725 57 C CB -1.750 26.017 27.740 0.047 0.000 2.664 57 C HN 0.237 nan 8.230 nan 0.000 0.578 58 L N 2.087 123.324 121.223 0.022 0.000 2.503 58 L HA -0.010 4.330 4.340 0.000 0.000 0.287 58 L C 1.397 178.277 176.870 0.017 0.000 1.252 58 L CA 0.706 55.557 54.840 0.018 0.000 0.835 58 L CB 0.196 42.263 42.059 0.014 0.000 1.099 58 L HN 0.714 nan 8.230 nan 0.000 0.516 59 N N 0.790 119.498 118.700 0.013 0.000 2.667 59 N HA -0.195 4.545 4.740 0.000 0.000 0.263 59 N C -1.373 174.145 175.510 0.012 0.000 1.038 59 N CA 0.150 53.206 53.050 0.009 0.000 0.749 59 N CB -0.453 38.038 38.487 0.006 0.000 0.892 59 N HN 0.569 nan 8.380 nan 0.000 0.546 60 c N 0.029 118.638 118.600 0.015 0.000 3.285 60 c HA 0.423 4.993 4.570 0.000 0.000 0.325 60 c C 0.364 174.462 174.090 0.014 0.000 1.304 60 c CA -0.679 55.664 56.329 0.022 0.000 1.319 60 c CB 1.713 44.245 42.510 0.037 0.000 1.640 60 c HN 0.501 nan 8.230 nan 0.000 0.477 61 T N 1.497 116.059 114.554 0.013 0.000 2.882 61 T HA 0.142 4.492 4.350 0.000 0.000 0.287 61 T C 0.707 175.415 174.700 0.013 0.000 1.014 61 T CA -0.218 61.878 62.100 -0.007 0.000 1.049 61 T CB 0.625 69.483 68.868 -0.017 0.000 1.001 61 T HN 0.678 nan 8.240 nan 0.000 0.525 62 D N 0.602 121.003 120.400 0.002 0.000 2.117 62 D HA -0.093 4.547 4.640 0.000 0.000 0.197 62 D C 2.006 178.306 176.300 -0.000 0.000 0.987 62 D CA 0.534 54.539 54.000 0.007 0.000 0.829 62 D CB -0.269 40.539 40.800 0.014 0.000 0.961 62 D HN 0.210 nan 8.370 nan 0.000 0.460 63 L N 1.426 122.644 121.223 -0.008 0.000 2.017 63 L HA -0.156 4.184 4.340 0.000 0.000 0.208 63 L C 1.463 178.353 176.870 0.033 0.000 1.073 63 L CA 1.831 56.670 54.840 -0.002 0.000 0.745 63 L CB -0.731 41.321 42.059 -0.012 0.000 0.894 63 L HN -0.155 nan 8.230 nan 0.000 0.432 64 D N -0.715 119.717 120.400 0.053 0.000 2.103 64 D HA -0.201 4.439 4.640 0.000 0.000 0.190 64 D C 2.320 178.699 176.300 0.132 0.000 0.997 64 D CA 1.957 56.019 54.000 0.103 0.000 0.833 64 D CB -0.487 40.366 40.800 0.088 0.000 0.961 64 D HN 0.243 nan 8.370 nan 0.000 0.447 65 V N 1.607 121.590 119.914 0.116 0.000 2.282 65 V HA -0.305 3.815 4.120 0.000 0.000 0.249 65 V C 2.564 178.832 176.094 0.290 0.000 1.057 65 V CA 2.092 64.492 62.300 0.166 0.000 1.032 65 V CB -0.954 30.945 31.823 0.126 0.000 0.645 65 V HN 0.226 nan 8.190 nan 0.000 0.447 66 A N -0.260 122.693 122.820 0.221 0.000 1.873 66 A HA -0.220 4.101 4.320 0.000 0.000 0.218 66 A C 2.151 179.990 177.584 0.426 0.000 1.193 66 A CA 2.149 54.380 52.037 0.323 0.000 0.629 66 A CB -0.685 18.332 19.000 0.028 0.000 0.826 66 A HN 0.527 nan 8.150 nan 0.000 0.447 67 L N -0.993 120.319 121.223 0.148 0.000 2.456 67 L HA 0.069 4.409 4.340 0.000 0.000 0.224 67 L C 1.586 178.495 176.870 0.066 0.000 1.148 67 L CA 0.602 55.413 54.840 -0.047 0.000 0.825 67 L CB -0.487 41.369 42.059 -0.338 0.000 0.937 67 L HN 0.658 nan 8.230 nan 0.000 0.450 68 G N 0.959 109.862 108.800 0.172 0.000 2.248 68 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 68 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 68 G C 0.304 175.321 174.900 0.194 0.000 1.082 68 G CA 0.102 45.272 45.100 0.117 0.000 0.863 68 G HN 0.405 nan 8.290 nan 0.000 0.495 69 R N 0.528 121.184 120.500 0.260 0.000 2.538 69 R HA 0.223 4.563 4.340 0.000 0.000 0.282 69 R C -0.047 176.251 176.300 -0.004 0.000 1.009 69 R CA -0.466 55.699 56.100 0.110 0.000 1.063 69 R CB 0.560 30.951 30.300 0.152 0.000 0.945 69 R HN 0.117 nan 8.270 nan 0.000 0.414 70 P HA -0.327 nan 4.420 nan 0.000 0.222 70 P C 0.256 177.541 177.300 -0.024 0.000 1.147 70 P CA 1.863 64.925 63.100 -0.064 0.000 0.958 70 P CB 0.037 31.687 31.700 -0.083 0.000 0.788 71 K N -0.868 119.522 120.400 -0.016 0.000 2.031 71 K HA -0.046 4.274 4.320 0.000 0.000 0.205 71 K C 1.945 178.553 176.600 0.014 0.000 1.049 71 K CA 1.268 57.554 56.287 -0.001 0.000 0.939 71 K CB -1.280 31.220 32.500 -0.001 0.000 0.717 71 K HN 0.210 nan 8.250 nan 0.000 0.438 72 c N 1.972 120.588 118.600 0.027 0.000 2.479 72 c HA 0.078 4.649 4.570 0.000 0.000 0.337 72 c C 1.515 175.641 174.090 0.060 0.000 1.429 72 c CA 0.135 56.494 56.329 0.049 0.000 1.532 72 c CB -2.075 40.476 42.510 0.068 0.000 1.563 72 c HN 0.321 nan 8.230 nan 0.000 0.604 73 M N 1.263 120.886 119.600 0.038 0.000 2.853 73 M HA 0.164 4.644 4.480 0.000 0.000 0.274 73 M C 1.266 177.587 176.300 0.034 0.000 1.289 73 M CA 0.008 55.327 55.300 0.032 0.000 1.031 73 M CB -0.242 32.358 32.600 0.001 0.000 1.352 73 M HN 0.594 nan 8.290 nan 0.000 0.485 74 G N 0.503 109.333 108.800 0.049 0.000 2.611 74 G HA2 0.232 4.192 3.960 0.000 0.000 0.273 74 G HA3 0.232 4.192 3.960 0.000 0.000 0.273 74 G C -0.401 174.536 174.900 0.061 0.000 1.305 74 G CA -0.139 44.988 45.100 0.045 0.000 1.010 74 G HN 0.230 nan 8.290 nan 0.000 0.509 75 T N 0.106 114.691 114.554 0.052 0.000 2.824 75 T HA 0.440 4.790 4.350 0.000 0.000 0.280 75 T C 0.130 174.866 174.700 0.060 0.000 0.995 75 T CA -0.048 62.087 62.100 0.059 0.000 1.009 75 T CB 0.969 69.861 68.868 0.039 0.000 0.955 75 T HN 0.276 nan 8.240 nan 0.000 0.452 76 I N 6.100 126.716 120.570 0.076 0.000 2.352 76 I HA 0.289 4.459 4.170 0.000 0.000 0.290 76 I C -1.739 174.399 176.117 0.035 0.000 1.036 76 I CA -1.884 59.450 61.300 0.056 0.000 1.336 76 I CB 0.693 38.732 38.000 0.065 0.000 1.407 76 I HN 0.395 nan 8.210 nan 0.000 0.497 77 P HA 0.249 nan 4.420 nan 0.000 0.279 77 P C -0.599 176.707 177.300 0.010 0.000 1.239 77 P CA -0.485 62.624 63.100 0.015 0.000 0.789 77 P CB 1.032 32.738 31.700 0.010 0.000 0.933 78 S N 0.593 116.300 115.700 0.012 0.000 2.580 78 S HA 0.613 5.083 4.470 0.000 0.000 0.274 78 S C 0.129 174.732 174.600 0.006 0.000 1.329 78 S CA -0.011 58.196 58.200 0.012 0.000 1.036 78 S CB 0.348 63.559 63.200 0.017 0.000 0.919 78 S HN 0.750 nan 8.310 nan 0.000 0.515 79 A N 1.777 124.599 122.820 0.003 0.000 2.609 79 A HA 0.635 4.955 4.320 0.000 0.000 0.291 79 A C -0.131 177.452 177.584 -0.001 0.000 1.096 79 A CA -0.726 51.309 52.037 -0.003 0.000 0.684 79 A CB 1.176 20.167 19.000 -0.014 0.000 1.282 79 A HN 0.724 nan 8.150 nan 0.000 0.412 80 K N -0.221 120.177 120.400 -0.003 0.000 2.358 80 K HA 0.454 4.774 4.320 0.000 0.000 0.200 80 K C 0.069 176.661 176.600 -0.013 0.000 1.030 80 K CA 0.820 57.105 56.287 -0.004 0.000 1.097 80 K CB 1.118 33.620 32.500 0.002 0.000 0.862 80 K HN 0.762 nan 8.250 nan 0.000 0.534 81 A N 1.111 123.920 122.820 -0.018 0.000 2.385 81 A HA 0.531 4.851 4.320 0.000 0.000 0.290 81 A C -0.778 176.780 177.584 -0.043 0.000 1.094 81 A CA -0.556 51.465 52.037 -0.026 0.000 0.729 81 A CB 1.242 20.235 19.000 -0.012 0.000 1.194 81 A HN -0.003 nan 8.150 nan 0.000 0.442 82 S N 1.708 117.371 115.700 -0.062 0.000 2.532 82 S HA 0.755 5.225 4.470 0.000 0.000 0.301 82 S C -0.403 174.124 174.600 -0.121 0.000 1.083 82 S CA -0.478 57.667 58.200 -0.092 0.000 1.025 82 S CB 1.349 64.493 63.200 -0.094 0.000 1.056 82 S HN 0.611 nan 8.310 nan 0.000 0.494 83 I N 2.152 122.614 120.570 -0.180 0.000 2.530 83 I HA 0.351 4.521 4.170 0.000 0.000 0.297 83 I C -1.258 174.684 176.117 -0.291 0.000 1.011 83 I CA -0.925 60.232 61.300 -0.239 0.000 1.107 83 I CB 1.836 39.656 38.000 -0.300 0.000 1.285 83 I HN 0.365 nan 8.210 nan 0.000 0.436 84 L N 6.787 127.877 121.223 -0.222 0.000 2.264 84 L HA 0.316 4.656 4.340 0.000 0.000 0.287 84 L C 0.807 177.625 176.870 -0.086 0.000 1.039 84 L CA 0.218 54.979 54.840 -0.133 0.000 0.829 84 L CB -0.026 41.981 42.059 -0.086 0.000 1.211 84 L HN 0.614 nan 8.230 nan 0.000 0.427 85 H N 1.388 120.369 119.070 -0.148 0.000 2.582 85 H HA 0.334 4.890 4.556 0.000 0.000 0.269 85 H C -0.581 174.684 175.328 -0.104 0.000 0.962 85 H CA -0.327 55.635 56.048 -0.145 0.000 1.230 85 H CB 0.651 30.333 29.762 -0.134 0.000 1.445 85 H HN 0.525 nan 8.280 nan 0.000 0.528 86 E N 2.721 122.980 120.200 0.100 0.000 2.102 86 E HA 0.118 4.468 4.350 0.000 0.000 0.263 86 E C 0.802 177.388 176.600 -0.022 0.000 0.894 86 E CA -0.276 56.096 56.400 -0.047 0.000 0.746 86 E CB 2.805 32.426 29.700 -0.130 0.000 1.129 86 E HN 0.255 nan 8.360 nan 0.000 0.416 87 V N 1.258 121.152 119.914 -0.034 0.000 2.453 87 V HA -0.045 4.075 4.120 0.000 0.000 0.247 87 V C 0.547 176.619 176.094 -0.037 0.000 1.048 87 V CA 1.055 63.336 62.300 -0.032 0.000 1.049 87 V CB -0.263 31.541 31.823 -0.032 0.000 0.672 87 V HN 0.391 nan 8.190 nan 0.000 0.457 88 K N 2.666 123.036 120.400 -0.051 0.000 2.540 88 K HA 0.468 4.788 4.320 0.000 0.000 0.218 88 K C -2.779 173.769 176.600 -0.087 0.000 1.017 88 K CA -1.794 54.456 56.287 -0.062 0.000 1.029 88 K CB 1.429 33.891 32.500 -0.064 0.000 1.348 88 K HN 0.361 nan 8.250 nan 0.000 0.508 89 P HA 0.067 nan 4.420 nan 0.000 0.272 89 P C -0.205 177.020 177.300 -0.124 0.000 1.223 89 P CA -0.332 62.707 63.100 -0.101 0.000 0.784 89 P CB 1.030 32.687 31.700 -0.072 0.000 0.923 90 V N 1.235 121.070 119.914 -0.131 0.000 2.994 90 V HA 0.522 4.642 4.120 0.000 0.000 0.318 90 V C 0.493 176.530 176.094 -0.096 0.000 1.085 90 V CA -0.555 61.650 62.300 -0.159 0.000 0.998 90 V CB 1.713 33.454 31.823 -0.137 0.000 1.063 90 V HN 0.530 nan 8.190 nan 0.000 0.447 91 T N 1.374 115.883 114.554 -0.075 0.000 2.859 91 T HA 0.448 4.798 4.350 0.000 0.000 0.281 91 T C 0.222 174.940 174.700 0.030 0.000 1.005 91 T CA -0.315 61.810 62.100 0.042 0.000 1.025 91 T CB 1.408 70.394 68.868 0.196 0.000 0.977 91 T HN 0.910 nan 8.240 nan 0.000 0.458 92 S N 0.641 116.366 115.700 0.043 0.000 2.384 92 S HA 0.693 5.163 4.470 0.000 0.000 0.227 92 S C 0.427 175.051 174.600 0.040 0.000 1.257 92 S CA -0.217 57.998 58.200 0.026 0.000 1.249 92 S CB -0.119 63.084 63.200 0.005 0.000 1.018 92 S HN 1.360 nan 8.310 nan 0.000 0.478 93 G N -0.316 108.522 108.800 0.063 0.000 2.340 93 G HA2 0.341 4.301 3.960 0.000 0.000 0.282 93 G HA3 0.341 4.301 3.960 0.000 0.000 0.282 93 G C -0.123 174.831 174.900 0.089 0.000 1.312 93 G CA 0.034 45.167 45.100 0.054 0.000 0.942 93 G HN 1.366 nan 8.290 nan 0.000 0.495 94 c N -2.733 115.895 118.600 0.046 0.000 0.168 94 c HA -0.130 4.440 4.570 0.000 0.000 0.017 94 c C 0.691 174.861 174.090 0.132 0.000 0.171 94 c CA 0.737 57.089 56.329 0.039 0.000 0.499 94 c CB -1.469 41.037 42.510 -0.006 0.000 3.212 94 c HN 1.994 nan 8.230 nan 0.000 1.118 95 F N 5.121 125.116 119.950 0.075 0.000 2.438 95 F HA 0.446 4.974 4.527 0.000 0.000 0.356 95 F C -1.484 174.358 175.800 0.070 0.000 1.099 95 F CA -2.023 56.042 58.000 0.108 0.000 1.185 95 F CB 0.265 39.391 39.000 0.209 0.000 1.115 95 F HN 0.361 nan 8.300 nan 0.000 0.526 96 P HA -0.058 nan 4.420 nan 0.000 0.255 96 P C -0.622 176.746 177.300 0.113 0.000 1.151 96 P CA 0.984 64.196 63.100 0.187 0.000 0.767 96 P CB 0.006 31.747 31.700 0.068 0.000 0.736 97 I N 3.851 124.311 120.570 -0.184 0.000 2.530 97 I HA 0.309 4.479 4.170 0.000 0.000 0.297 97 I C 1.185 176.953 176.117 -0.580 0.000 1.011 97 I CA -0.848 60.156 61.300 -0.493 0.000 1.107 97 I CB 1.588 39.143 38.000 -0.742 0.000 1.285 97 I HN 0.082 nan 8.210 nan 0.000 0.436 98 M N 4.964 124.304 119.600 -0.433 0.000 3.586 98 M HA 0.190 4.670 4.480 0.000 0.000 0.225 98 M C 0.770 176.927 176.300 -0.240 0.000 1.428 98 M CA -0.200 54.947 55.300 -0.255 0.000 1.613 98 M CB -0.779 31.717 32.600 -0.174 0.000 1.063 98 M HN 0.629 nan 8.290 nan 0.000 0.593 99 H N 0.182 119.174 119.070 -0.130 0.000 2.297 99 H HA -0.209 4.347 4.556 0.000 0.000 0.289 99 H C 0.963 176.226 175.328 -0.109 0.000 1.105 99 H CA 2.022 57.992 56.048 -0.130 0.000 1.219 99 H CB -0.257 29.449 29.762 -0.093 0.000 1.351 99 H HN 0.493 nan 8.280 nan 0.000 0.481 100 D N 0.233 120.676 120.400 0.072 0.000 2.370 100 D HA -0.028 4.612 4.640 0.000 0.000 0.256 100 D C 0.887 177.191 176.300 0.006 0.000 1.197 100 D CA 0.479 54.497 54.000 0.030 0.000 0.922 100 D CB -0.074 40.745 40.800 0.032 0.000 0.911 100 D HN 0.465 nan 8.370 nan 0.000 0.517 101 R N -0.664 119.819 120.500 -0.028 0.000 2.476 101 R HA 0.132 4.472 4.340 0.000 0.000 0.276 101 R C 0.124 176.426 176.300 0.004 0.000 0.941 101 R CA 0.173 56.267 56.100 -0.011 0.000 1.088 101 R CB 0.792 31.066 30.300 -0.043 0.000 1.216 101 R HN 0.107 nan 8.270 nan 0.000 0.533 102 T N -2.194 112.332 114.554 -0.047 0.000 2.889 102 T HA 0.122 4.472 4.350 0.000 0.000 0.315 102 T C 0.412 175.067 174.700 -0.074 0.000 1.291 102 T CA -1.120 60.944 62.100 -0.061 0.000 1.028 102 T CB 2.008 70.749 68.868 -0.211 0.000 1.235 102 T HN 0.025 nan 8.240 nan 0.000 0.491 103 K N 0.622 120.961 120.400 -0.102 0.000 2.589 103 K HA -0.106 4.214 4.320 0.000 0.000 0.195 103 K C 1.504 178.082 176.600 -0.036 0.000 1.042 103 K CA 0.640 56.869 56.287 -0.097 0.000 0.940 103 K CB -0.618 31.766 32.500 -0.194 0.000 0.776 103 K HN 0.492 nan 8.250 nan 0.000 0.487 104 I N 2.488 123.016 120.570 -0.071 0.000 2.151 104 I HA -0.291 3.879 4.170 0.000 0.000 0.243 104 I C 2.296 178.469 176.117 0.093 0.000 1.080 104 I CA 1.454 62.767 61.300 0.021 0.000 1.339 104 I CB -0.211 37.724 38.000 -0.108 0.000 1.039 104 I HN 0.171 nan 8.210 nan 0.000 0.409 105 R N -0.119 120.409 120.500 0.046 0.000 2.154 105 R HA -0.223 4.117 4.340 0.000 0.000 0.248 105 R C 1.946 178.266 176.300 0.034 0.000 1.155 105 R CA 1.484 57.602 56.100 0.029 0.000 0.979 105 R CB -0.327 29.972 30.300 -0.001 0.000 0.869 105 R HN 0.525 nan 8.270 nan 0.000 0.452 106 Q N 0.247 120.096 119.800 0.082 0.000 2.435 106 Q HA -0.065 4.275 4.340 0.000 0.000 0.207 106 Q C 1.930 177.942 176.000 0.020 0.000 0.956 106 Q CA 0.412 56.255 55.803 0.067 0.000 0.917 106 Q CB -0.156 28.648 28.738 0.110 0.000 0.997 106 Q HN 0.253 nan 8.270 nan 0.000 0.497 107 L N 2.341 123.583 121.223 0.032 0.000 1.990 107 L HA -0.157 4.183 4.340 0.000 0.000 0.213 107 L C -0.879 175.863 176.870 -0.213 0.000 1.072 107 L CA 2.261 56.999 54.840 -0.171 0.000 0.755 107 L CB -1.555 40.454 42.059 -0.084 0.000 0.889 107 L HN 0.095 nan 8.230 nan 0.000 0.432 108 P HA -0.199 nan 4.420 nan 0.000 0.216 108 P C 0.836 178.051 177.300 -0.141 0.000 1.157 108 P CA 1.983 64.992 63.100 -0.152 0.000 0.880 108 P CB -0.437 31.217 31.700 -0.076 0.000 0.791 109 N N -0.669 117.972 118.700 -0.099 0.000 2.354 109 N HA -0.072 4.668 4.740 0.000 0.000 0.179 109 N C 1.776 177.222 175.510 -0.107 0.000 1.021 109 N CA 0.409 53.407 53.050 -0.087 0.000 0.887 109 N CB -0.989 37.465 38.487 -0.056 0.000 0.974 109 N HN 0.118 nan 8.380 nan 0.000 0.437 110 L N 1.460 122.604 121.223 -0.133 0.000 2.027 110 L HA 0.008 4.349 4.340 0.000 0.000 0.206 110 L C 1.956 178.782 176.870 -0.073 0.000 1.074 110 L CA 1.310 56.068 54.840 -0.136 0.000 0.745 110 L CB -0.882 41.035 42.059 -0.236 0.000 0.898 110 L HN 0.038 nan 8.230 nan 0.000 0.433 111 L N -0.703 120.441 121.223 -0.131 0.000 2.012 111 L HA -0.233 4.107 4.340 0.000 0.000 0.210 111 L C 2.763 179.629 176.870 -0.006 0.000 1.073 111 L CA 1.552 56.333 54.840 -0.097 0.000 0.748 111 L CB -0.647 41.148 42.059 -0.440 0.000 0.891 111 L HN 0.278 nan 8.230 nan 0.000 0.431 112 R N 0.276 120.719 120.500 -0.095 0.000 2.185 112 R HA -0.189 4.152 4.340 0.000 0.000 0.247 112 R C 2.237 178.488 176.300 -0.081 0.000 1.159 112 R CA 1.292 57.341 56.100 -0.086 0.000 0.988 112 R CB -0.530 29.709 30.300 -0.100 0.000 0.871 112 R HN 0.489 nan 8.270 nan 0.000 0.458 113 G N -0.392 108.329 108.800 -0.132 0.000 2.475 113 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 113 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 113 G C 0.136 174.866 174.900 -0.284 0.000 1.125 113 G CA 0.745 45.684 45.100 -0.268 0.000 0.755 113 G HN 0.255 nan 8.290 nan 0.000 0.565 114 Y N -0.656 119.592 120.300 -0.086 0.000 2.354 114 Y HA 0.364 4.914 4.550 -0.000 0.000 0.322 114 Y C 1.528 177.395 175.900 -0.055 0.000 1.253 114 Y CA -0.523 57.539 58.100 -0.063 0.000 1.272 114 Y CB 1.320 39.740 38.460 -0.067 0.000 1.255 114 Y HN 0.089 nan 8.280 nan 0.000 0.500 115 E N 0.906 121.194 120.200 0.146 0.000 2.046 115 E HA -0.098 4.252 4.350 0.000 0.000 0.190 115 E C -0.464 176.176 176.600 0.066 0.000 0.982 115 E CA 0.721 57.164 56.400 0.073 0.000 0.800 115 E CB 0.171 29.906 29.700 0.059 0.000 0.756 115 E HN 0.610 nan 8.360 nan 0.000 0.449 116 N N 1.024 119.772 118.700 0.080 0.000 2.372 116 N HA 0.311 5.051 4.740 0.000 0.000 0.285 116 N C -0.584 174.923 175.510 -0.006 0.000 1.008 116 N CA -0.355 52.717 53.050 0.035 0.000 0.880 116 N CB 2.040 40.544 38.487 0.029 0.000 1.239 116 N HN 0.181 nan 8.380 nan 0.000 0.484 117 I N -1.235 119.328 120.570 -0.012 0.000 2.647 117 I HA 0.684 4.854 4.170 0.000 0.000 0.295 117 I C -0.680 175.492 176.117 0.092 0.000 1.078 117 I CA -1.106 60.173 61.300 -0.035 0.000 1.048 117 I CB 2.371 40.280 38.000 -0.153 0.000 1.239 117 I HN 0.385 nan 8.210 nan 0.000 0.421 118 R N 4.806 125.433 120.500 0.211 0.000 2.651 118 R HA 0.551 4.891 4.340 0.000 0.000 0.278 118 R C 0.034 176.533 176.300 0.332 0.000 1.010 118 R CA -0.998 55.250 56.100 0.247 0.000 0.896 118 R CB 1.907 32.260 30.300 0.089 0.000 1.211 118 R HN 0.853 nan 8.270 nan 0.000 0.456 119 L N 0.048 121.333 121.223 0.103 0.000 1.956 119 L HA 0.043 4.383 4.340 0.000 0.000 0.216 119 L C 0.642 177.258 176.870 -0.422 0.000 1.073 119 L CA 1.159 55.733 54.840 -0.444 0.000 0.762 119 L CB -0.607 41.284 42.059 -0.281 0.000 0.889 119 L HN 0.764 nan 8.230 nan 0.000 0.433 120 S N -1.584 113.992 115.700 -0.207 0.000 2.815 120 S HA 0.456 4.926 4.470 0.000 0.000 0.307 120 S C -0.876 173.656 174.600 -0.113 0.000 0.710 120 S CA -0.505 57.595 58.200 -0.167 0.000 0.706 120 S CB -0.144 62.922 63.200 -0.224 0.000 0.933 120 S HN 0.684 nan 8.310 nan 0.000 0.561 121 A N 4.218 126.988 122.820 -0.083 0.000 2.671 121 A HA 0.773 5.093 4.320 0.000 0.000 0.306 121 A C 0.573 178.117 177.584 -0.067 0.000 1.473 121 A CA 0.762 52.761 52.037 -0.063 0.000 1.155 121 A CB -0.496 18.476 19.000 -0.047 0.000 1.123 121 A HN 1.280 nan 8.150 nan 0.000 0.545 122 R N 0.473 120.934 120.500 -0.065 0.000 4.422 122 R HA -0.113 4.227 4.340 0.000 0.000 0.210 122 R C -1.450 174.808 176.300 -0.071 0.000 0.603 122 R CA 0.564 56.630 56.100 -0.057 0.000 0.779 122 R CB -0.446 29.826 30.300 -0.048 0.000 1.326 122 R HN 1.019 nan 8.270 nan 0.000 0.408 123 N N 0.091 118.759 118.700 -0.054 0.000 2.269 123 N HA 0.366 5.106 4.740 0.000 0.000 0.304 123 N C 0.879 176.364 175.510 -0.041 0.000 1.072 123 N CA -0.364 52.654 53.050 -0.055 0.000 0.802 123 N CB 1.854 40.316 38.487 -0.042 0.000 1.348 123 N HN 0.477 nan 8.380 nan 0.000 0.484 124 V N -0.743 119.144 119.914 -0.045 0.000 2.287 124 V HA -0.072 4.049 4.120 0.000 0.000 0.248 124 V C 0.720 176.803 176.094 -0.019 0.000 1.053 124 V CA 1.814 64.093 62.300 -0.035 0.000 1.027 124 V CB -1.608 30.194 31.823 -0.034 0.000 0.646 124 V HN 0.904 nan 8.190 nan 0.000 0.447 125 T N -1.072 113.473 114.554 -0.015 0.000 2.861 125 T HA 0.425 4.775 4.350 0.000 0.000 0.287 125 T C -0.547 174.158 174.700 0.008 0.000 1.003 125 T CA -0.560 61.537 62.100 -0.005 0.000 0.977 125 T CB 1.593 70.448 68.868 -0.021 0.000 0.996 125 T HN 0.252 nan 8.240 nan 0.000 0.448 126 N N 1.595 120.309 118.700 0.023 0.000 2.406 126 N HA 0.230 4.970 4.740 0.000 0.000 0.274 126 N C 1.476 177.022 175.510 0.060 0.000 1.249 126 N CA 0.145 53.218 53.050 0.039 0.000 0.951 126 N CB 0.774 39.288 38.487 0.043 0.000 1.241 126 N HN 0.827 nan 8.380 nan 0.000 0.485 127 A N 4.577 127.432 122.820 0.058 0.000 1.903 127 A HA -0.253 4.067 4.320 0.000 0.000 0.219 127 A C 1.826 179.505 177.584 0.157 0.000 1.191 127 A CA 2.047 54.128 52.037 0.073 0.000 0.638 127 A CB -0.407 18.638 19.000 0.074 0.000 0.823 127 A HN 0.863 nan 8.150 nan 0.000 0.451 128 E N -1.433 118.860 120.200 0.156 0.000 2.086 128 E HA -0.086 4.264 4.350 0.000 0.000 0.190 128 E C 1.625 178.341 176.600 0.194 0.000 0.975 128 E CA 1.340 57.858 56.400 0.196 0.000 0.813 128 E CB -0.859 28.906 29.700 0.107 0.000 0.768 128 E HN 0.462 nan 8.360 nan 0.000 0.457 129 T N 1.529 116.163 114.554 0.133 0.000 3.098 129 T HA 0.120 4.470 4.350 0.000 0.000 0.266 129 T C 0.910 175.703 174.700 0.155 0.000 1.145 129 T CA 0.539 62.706 62.100 0.110 0.000 1.092 129 T CB -0.222 68.690 68.868 0.073 0.000 0.908 129 T HN 0.345 nan 8.240 nan 0.000 0.526 130 A N 2.750 125.706 122.820 0.228 0.000 2.531 130 A HA 0.345 4.665 4.320 0.000 0.000 0.236 130 A C -2.025 175.786 177.584 0.377 0.000 1.062 130 A CA -1.165 51.032 52.037 0.267 0.000 0.760 130 A CB -0.238 18.887 19.000 0.209 0.000 0.995 130 A HN 0.142 nan 8.150 nan 0.000 0.501 131 P HA 0.307 nan 4.420 nan 0.000 0.266 131 P C 0.730 178.277 177.300 0.412 0.000 1.186 131 P CA 2.011 65.282 63.100 0.286 0.000 0.767 131 P CB 0.252 32.103 31.700 0.252 0.000 0.820 132 G N 0.964 109.896 108.800 0.220 0.000 2.655 132 G HA2 0.187 4.147 3.960 0.000 0.000 0.680 132 G HA3 0.187 4.147 3.960 0.000 0.000 0.680 132 G C 0.101 174.950 174.900 -0.085 0.000 1.302 132 G CA -0.651 44.556 45.100 0.179 0.000 0.872 132 G HN 0.717 nan 8.290 nan 0.000 0.540 133 G N 0.510 109.150 108.800 -0.266 0.000 2.614 133 G HA2 0.550 4.510 3.960 0.000 0.000 0.239 133 G HA3 0.550 4.510 3.960 0.000 0.000 0.239 133 G C -1.644 172.817 174.900 -0.732 0.000 1.240 133 G CA 0.103 44.977 45.100 -0.376 0.000 0.842 133 G HN 0.696 nan 8.290 nan 0.000 0.584 134 P HA -0.001 nan 4.420 nan 0.000 0.262 134 P C -1.140 175.932 177.300 -0.380 0.000 1.182 134 P CA 0.565 63.483 63.100 -0.304 0.000 0.761 134 P CB 0.153 31.774 31.700 -0.131 0.000 0.795 135 Y N 2.553 122.879 120.300 0.042 0.000 2.341 135 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 135 Y C 1.273 177.171 175.900 -0.002 0.000 1.014 135 Y CA -1.229 56.891 58.100 0.034 0.000 1.111 135 Y CB 1.088 39.592 38.460 0.072 0.000 1.194 135 Y HN 0.314 nan 8.280 nan 0.000 0.462 136 I N 3.094 123.720 120.570 0.094 0.000 2.533 136 I HA 0.203 4.374 4.170 0.000 0.000 0.284 136 I C -0.618 175.504 176.117 0.008 0.000 1.109 136 I CA -0.393 60.912 61.300 0.009 0.000 1.412 136 I CB 0.570 38.526 38.000 -0.074 0.000 1.396 136 I HN 0.353 nan 8.210 nan 0.000 0.543 137 V N 8.301 128.224 119.914 0.014 0.000 2.393 137 V HA 0.097 4.217 4.120 0.000 0.000 0.257 137 V C 1.440 177.487 176.094 -0.078 0.000 1.040 137 V CA 0.151 62.462 62.300 0.017 0.000 1.097 137 V CB -0.669 31.185 31.823 0.052 0.000 1.101 137 V HN 0.936 nan 8.190 nan 0.000 0.479 138 G N 4.772 113.449 108.800 -0.204 0.000 2.225 138 G HA2 0.302 4.262 3.960 0.000 0.000 0.245 138 G HA3 0.302 4.262 3.960 0.000 0.000 0.245 138 G C 0.340 175.070 174.900 -0.283 0.000 1.249 138 G CA 0.152 44.922 45.100 -0.551 0.000 0.919 138 G HN 0.781 nan 8.290 nan 0.000 0.486 139 T N -0.514 113.905 114.554 -0.226 0.000 2.841 139 T HA 0.678 5.029 4.350 0.000 0.000 0.283 139 T C -0.258 174.451 174.700 0.016 0.000 1.000 139 T CA -0.817 61.267 62.100 -0.027 0.000 0.977 139 T CB 2.096 70.958 68.868 -0.010 0.000 0.979 139 T HN 0.335 nan 8.240 nan 0.000 0.446 140 S N 1.356 117.152 115.700 0.161 0.000 2.519 140 S HA 0.710 5.180 4.470 0.000 0.000 0.309 140 S C 0.776 175.459 174.600 0.139 0.000 1.100 140 S CA -0.874 57.459 58.200 0.220 0.000 1.059 140 S CB 1.397 64.891 63.200 0.490 0.000 1.008 140 S HN 1.127 nan 8.310 nan 0.000 0.478 141 G N 1.313 110.153 108.800 0.067 0.000 2.690 141 G HA2 0.373 4.333 3.960 0.000 0.000 0.239 141 G HA3 0.373 4.333 3.960 0.000 0.000 0.239 141 G C 0.700 175.598 174.900 -0.003 0.000 1.233 141 G CA 0.368 45.478 45.100 0.018 0.000 0.847 141 G HN 1.811 nan 8.290 nan 0.000 0.588 142 S N -2.984 112.698 115.700 -0.030 0.000 3.084 142 S HA -0.262 4.208 4.470 0.000 0.000 0.277 142 S C 0.280 174.859 174.600 -0.035 0.000 1.295 142 S CA 0.789 58.954 58.200 -0.058 0.000 1.170 142 S CB -2.173 60.944 63.200 -0.138 0.000 1.412 142 S HN 1.326 nan 8.310 nan 0.000 0.669 143 c N 2.959 121.553 118.600 -0.010 0.000 3.188 143 c HA 0.523 5.093 4.570 0.000 0.000 0.230 143 c C -2.573 171.491 174.090 -0.042 0.000 1.239 143 c CA -1.445 54.854 56.329 -0.050 0.000 1.494 143 c CB 0.250 42.709 42.510 -0.085 0.000 1.798 143 c HN 0.428 nan 8.230 nan 0.000 0.458 144 P HA -0.001 nan 4.420 nan 0.000 0.260 144 P C 0.329 177.612 177.300 -0.029 0.000 1.207 144 P CA 0.604 63.690 63.100 -0.025 0.000 0.780 144 P CB 0.253 31.940 31.700 -0.021 0.000 0.789 145 N N 3.091 121.780 118.700 -0.018 0.000 2.273 145 N HA -0.088 4.652 4.740 0.000 0.000 0.227 145 N C 1.342 176.844 175.510 -0.013 0.000 1.292 145 N CA 0.245 53.286 53.050 -0.015 0.000 0.875 145 N CB 0.530 39.016 38.487 -0.003 0.000 1.105 145 N HN -0.062 nan 8.380 nan 0.000 0.434 146 V N 1.611 121.519 119.914 -0.011 0.000 2.233 146 V HA -0.271 3.849 4.120 0.000 0.000 0.247 146 V C 2.235 178.324 176.094 -0.007 0.000 1.050 146 V CA 2.468 64.763 62.300 -0.009 0.000 1.010 146 V CB -1.110 30.709 31.823 -0.006 0.000 0.637 146 V HN 0.789 nan 8.190 nan 0.000 0.444 147 T N -0.602 113.948 114.554 -0.006 0.000 2.595 147 T HA -0.103 4.247 4.350 0.000 0.000 0.264 147 T C 0.967 175.663 174.700 -0.006 0.000 1.058 147 T CA 1.937 64.034 62.100 -0.005 0.000 1.166 147 T CB -0.227 68.638 68.868 -0.004 0.000 0.863 147 T HN 0.509 nan 8.240 nan 0.000 0.415 148 N N -1.607 117.090 118.700 -0.006 0.000 4.616 148 N HA 0.309 5.049 4.740 0.000 0.000 0.221 148 N C -1.193 174.315 175.510 -0.004 0.000 1.188 148 N CA 0.865 53.911 53.050 -0.007 0.000 0.689 148 N CB -0.263 38.220 38.487 -0.008 0.000 1.625 148 N HN 0.894 nan 8.380 nan 0.000 0.414 149 G N 1.356 110.154 108.800 -0.003 0.000 3.313 149 G HA2 0.059 4.019 3.960 0.000 0.000 0.563 149 G HA3 0.059 4.019 3.960 0.000 0.000 0.563 149 G C 0.011 174.918 174.900 0.012 0.000 1.037 149 G CA 0.603 45.703 45.100 0.001 0.000 0.848 149 G HN 1.666 nan 8.290 nan 0.000 0.416 150 N N -2.213 116.502 118.700 0.025 0.000 2.948 150 N HA -0.143 4.597 4.740 0.000 0.000 0.239 150 N C 1.274 176.840 175.510 0.093 0.000 0.954 150 N CA 2.273 55.356 53.050 0.054 0.000 0.941 150 N CB -1.438 37.065 38.487 0.026 0.000 1.101 150 N HN 2.082 nan 8.380 nan 0.000 0.579 151 G N 0.166 108.999 108.800 0.056 0.000 2.202 151 G HA2 0.280 4.240 3.960 0.000 0.000 0.251 151 G HA3 0.280 4.240 3.960 0.000 0.000 0.251 151 G C -0.639 174.308 174.900 0.078 0.000 1.219 151 G CA 0.106 45.230 45.100 0.040 0.000 0.943 151 G HN 0.228 nan 8.290 nan 0.000 0.465 152 F N 3.416 123.317 119.950 -0.082 0.000 2.507 152 F HA 0.537 5.064 4.527 0.000 0.000 0.328 152 F C 0.223 175.976 175.800 -0.077 0.000 1.136 152 F CA -2.049 55.885 58.000 -0.110 0.000 0.930 152 F CB 0.884 39.934 39.000 0.082 0.000 1.166 152 F HN 0.519 nan 8.300 nan 0.000 0.436 153 F N 4.814 124.430 119.950 -0.557 0.000 2.170 153 F HA -0.165 4.362 4.527 0.000 0.000 0.448 153 F C 1.617 177.267 175.800 -0.249 0.000 0.865 153 F CA 0.663 58.402 58.000 -0.435 0.000 1.057 153 F CB -0.261 38.363 39.000 -0.626 0.000 0.824 153 F HN 0.687 nan 8.300 nan 0.000 0.514 154 A N 3.023 125.846 122.820 0.005 0.000 2.032 154 A HA -0.229 4.091 4.320 0.000 0.000 0.221 154 A C 2.239 179.788 177.584 -0.057 0.000 1.165 154 A CA 2.186 54.205 52.037 -0.029 0.000 0.645 154 A CB -0.842 18.112 19.000 -0.076 0.000 0.807 154 A HN 0.827 nan 8.150 nan 0.000 0.453 155 T N 0.058 114.571 114.554 -0.068 0.000 2.699 155 T HA -0.052 4.298 4.350 0.000 0.000 0.268 155 T C 0.874 175.550 174.700 -0.041 0.000 1.036 155 T CA 1.730 63.767 62.100 -0.106 0.000 1.147 155 T CB -0.390 68.404 68.868 -0.124 0.000 0.862 155 T HN 0.766 nan 8.240 nan 0.000 0.446 156 M N -1.316 118.291 119.600 0.012 0.000 2.578 156 M HA 0.757 5.238 4.480 0.000 0.000 0.276 156 M C -1.942 174.520 176.300 0.269 0.000 1.245 156 M CA -1.387 53.972 55.300 0.099 0.000 0.871 156 M CB 2.191 34.836 32.600 0.075 0.000 1.722 156 M HN -0.117 nan 8.290 nan 0.000 0.473 157 A N 0.987 123.961 122.820 0.257 0.000 2.317 157 A HA 0.520 4.840 4.320 0.000 0.000 0.327 157 A C -1.636 176.140 177.584 0.319 0.000 1.178 157 A CA -0.502 51.718 52.037 0.305 0.000 0.817 157 A CB 0.670 19.761 19.000 0.152 0.000 1.189 157 A HN 0.996 nan 8.150 nan 0.000 0.489 158 W N 3.643 124.911 121.300 -0.055 0.000 2.510 158 W HA 0.428 5.088 4.660 0.000 0.000 0.388 158 W C 0.324 176.754 176.519 -0.148 0.000 1.092 158 W CA -0.630 56.516 57.345 -0.332 0.000 1.562 158 W CB 0.317 29.234 29.460 -0.905 0.000 1.603 158 W HN 0.813 nan 8.180 nan 0.000 0.396 159 A N 6.149 129.218 122.820 0.415 0.000 2.805 159 A HA 0.379 4.699 4.320 0.000 0.000 0.301 159 A C -0.540 177.220 177.584 0.295 0.000 1.557 159 A CA -0.306 51.806 52.037 0.124 0.000 1.254 159 A CB -0.227 18.589 19.000 -0.306 0.000 1.114 159 A HN 0.359 nan 8.150 nan 0.000 0.553 160 V N 5.025 125.026 119.914 0.146 0.000 2.407 160 V HA 0.400 4.520 4.120 0.000 0.000 0.278 160 V C -2.228 174.020 176.094 0.256 0.000 1.037 160 V CA -1.626 60.712 62.300 0.063 0.000 0.900 160 V CB 1.460 33.033 31.823 -0.417 0.000 0.983 160 V HN 0.735 nan 8.190 nan 0.000 0.459 161 P HA 0.438 nan 4.420 nan 0.000 0.294 161 P C -0.931 176.371 177.300 0.003 0.000 1.294 161 P CA -0.903 62.270 63.100 0.121 0.000 0.827 161 P CB 1.117 32.911 31.700 0.156 0.000 0.992 162 K N 2.023 122.389 120.400 -0.058 0.000 2.168 162 K HA 0.181 4.501 4.320 0.000 0.000 0.258 162 K C 0.679 177.245 176.600 -0.056 0.000 1.010 162 K CA -0.459 55.794 56.287 -0.058 0.000 0.929 162 K CB 0.173 32.635 32.500 -0.064 0.000 0.998 162 K HN 0.616 nan 8.250 nan 0.000 0.479 163 N N 1.799 120.477 118.700 -0.037 0.000 2.643 163 N HA -0.143 4.597 4.740 0.000 0.000 0.267 163 N C -1.244 174.266 175.510 0.000 0.000 1.158 163 N CA 0.062 53.096 53.050 -0.026 0.000 0.684 163 N CB -0.159 38.303 38.487 -0.043 0.000 0.879 163 N HN 0.504 nan 8.380 nan 0.000 0.553 164 K N 2.378 122.788 120.400 0.017 0.000 2.237 164 K HA 0.134 4.454 4.320 0.000 0.000 0.283 164 K C -0.196 176.442 176.600 0.064 0.000 1.080 164 K CA 0.307 56.628 56.287 0.057 0.000 0.965 164 K CB 0.325 32.851 32.500 0.043 0.000 1.098 164 K HN 0.333 nan 8.250 nan 0.000 0.434 165 T N 0.274 114.873 114.554 0.076 0.000 2.952 165 T HA 0.373 4.723 4.350 0.000 0.000 0.305 165 T C -0.243 174.500 174.700 0.072 0.000 1.064 165 T CA -0.831 61.306 62.100 0.061 0.000 1.008 165 T CB 1.862 70.748 68.868 0.031 0.000 1.078 165 T HN 0.551 nan 8.240 nan 0.000 0.459 166 A N 2.441 125.298 122.820 0.061 0.000 2.586 166 A HA 0.492 4.812 4.320 0.000 0.000 0.231 166 A C 0.400 177.994 177.584 0.016 0.000 1.055 166 A CA 0.217 52.279 52.037 0.043 0.000 0.756 166 A CB -0.209 18.808 19.000 0.029 0.000 0.988 166 A HN 0.776 nan 8.150 nan 0.000 0.509 167 T N 2.721 117.269 114.554 -0.009 0.000 2.886 167 T HA 0.385 4.735 4.350 0.000 0.000 0.292 167 T C -0.517 174.137 174.700 -0.077 0.000 1.012 167 T CA -0.805 61.273 62.100 -0.037 0.000 0.982 167 T CB 1.112 69.957 68.868 -0.038 0.000 1.018 167 T HN 0.623 nan 8.240 nan 0.000 0.451 168 N N 3.361 122.014 118.700 -0.078 0.000 2.472 168 N HA 0.312 5.052 4.740 0.000 0.000 0.277 168 N C -2.529 172.895 175.510 -0.143 0.000 1.081 168 N CA -1.668 51.325 53.050 -0.096 0.000 0.973 168 N CB 0.533 38.978 38.487 -0.070 0.000 1.105 168 N HN 0.320 nan 8.380 nan 0.000 0.470 169 P HA -0.101 nan 4.420 nan 0.000 0.262 169 P C -0.446 176.699 177.300 -0.258 0.000 1.151 169 P CA 0.745 63.705 63.100 -0.232 0.000 0.757 169 P CB 0.424 32.027 31.700 -0.162 0.000 0.754 170 L N 2.390 123.335 121.223 -0.463 0.000 2.322 170 L HA 0.604 4.944 4.340 0.000 0.000 0.269 170 L C 0.372 177.080 176.870 -0.270 0.000 1.012 170 L CA -0.608 53.970 54.840 -0.437 0.000 0.815 170 L CB 1.769 43.431 42.059 -0.662 0.000 1.295 170 L HN 0.173 nan 8.230 nan 0.000 0.438 171 T N 0.574 115.123 114.554 -0.009 0.000 2.833 171 T HA 0.471 4.821 4.350 0.000 0.000 0.297 171 T C -0.262 174.567 174.700 0.215 0.000 1.015 171 T CA -0.462 61.715 62.100 0.128 0.000 0.963 171 T CB 1.595 70.491 68.868 0.048 0.000 0.955 171 T HN 0.161 nan 8.240 nan 0.000 0.449 172 V N 2.902 122.985 119.914 0.283 0.000 2.644 172 V HA 0.373 4.493 4.120 0.000 0.000 0.295 172 V C 0.410 176.523 176.094 0.032 0.000 1.053 172 V CA -0.657 61.714 62.300 0.119 0.000 0.987 172 V CB 1.579 33.389 31.823 -0.022 0.000 1.006 172 V HN 0.909 nan 8.190 nan 0.000 0.472 173 E N 3.196 123.410 120.200 0.022 0.000 2.101 173 E HA 0.393 4.743 4.350 0.000 0.000 0.260 173 E C -1.172 175.428 176.600 -0.000 0.000 0.897 173 E CA -0.490 55.916 56.400 0.010 0.000 0.744 173 E CB 1.267 30.981 29.700 0.023 0.000 1.140 173 E HN 0.494 nan 8.360 nan 0.000 0.419 174 V N 7.273 127.177 119.914 -0.017 0.000 2.387 174 V HA 0.229 4.349 4.120 0.000 0.000 0.260 174 V C -1.958 174.152 176.094 0.027 0.000 1.054 174 V CA -1.380 60.914 62.300 -0.010 0.000 0.967 174 V CB 0.069 31.873 31.823 -0.032 0.000 1.036 174 V HN 0.695 nan 8.190 nan 0.000 0.481 175 P HA 0.159 nan 4.420 nan 0.000 0.297 175 P C 0.374 177.742 177.300 0.114 0.000 1.303 175 P CA -0.322 62.822 63.100 0.074 0.000 0.753 175 P CB 0.799 32.533 31.700 0.057 0.000 1.281 176 Y N 0.347 120.652 120.300 0.009 0.000 2.153 176 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 176 Y C 1.548 177.454 175.900 0.009 0.000 1.119 176 Y CA 1.350 59.457 58.100 0.013 0.000 1.116 176 Y CB -0.875 37.593 38.460 0.014 0.000 1.004 176 Y HN 0.131 nan 8.280 nan 0.000 0.501 177 I N -1.861 118.577 120.570 -0.219 0.000 5.588 177 I HA -0.383 3.787 4.170 0.000 0.000 0.194 177 I C -0.522 175.356 176.117 -0.398 0.000 1.813 177 I CA 0.412 61.565 61.300 -0.244 0.000 1.983 177 I CB -1.972 35.938 38.000 -0.150 0.000 3.358 177 I HN 0.184 nan 8.210 nan 0.000 0.182 178 c N 1.302 119.410 118.600 -0.820 0.000 2.351 178 c HA 0.494 5.064 4.570 0.000 0.000 0.326 178 c C 1.195 175.137 174.090 -0.247 0.000 1.272 178 c CA -0.492 55.493 56.329 -0.573 0.000 1.650 178 c CB 1.110 43.210 42.510 -0.683 0.000 2.257 178 c HN 0.318 nan 8.230 nan 0.000 0.505 179 T N 4.978 119.473 114.554 -0.099 0.000 2.939 179 T HA 0.138 4.488 4.350 0.000 0.000 0.319 179 T C 0.571 175.308 174.700 0.062 0.000 1.082 179 T CA 0.557 62.656 62.100 -0.002 0.000 1.133 179 T CB 0.162 69.026 68.868 -0.007 0.000 1.019 179 T HN 0.836 nan 8.240 nan 0.000 0.548 180 K N 0.198 120.650 120.400 0.086 0.000 1.705 180 K HA -0.171 4.149 4.320 0.000 0.000 0.508 180 K C 0.764 177.455 176.600 0.151 0.000 1.840 180 K CA 0.984 57.328 56.287 0.094 0.000 0.816 180 K CB -1.426 31.114 32.500 0.067 0.000 1.348 180 K HN 0.875 nan 8.250 nan 0.000 0.681 181 G N 1.948 110.820 108.800 0.119 0.000 4.198 181 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 181 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 181 G C -0.226 174.766 174.900 0.153 0.000 1.262 181 G CA -0.152 45.024 45.100 0.127 0.000 1.473 181 G HN 0.283 nan 8.290 nan 0.000 0.624 182 E N 0.534 120.855 120.200 0.202 0.000 2.349 182 E HA 0.166 4.516 4.350 0.000 0.000 0.262 182 E C -0.598 176.116 176.600 0.191 0.000 1.088 182 E CA -0.529 55.950 56.400 0.132 0.000 0.899 182 E CB 1.155 30.878 29.700 0.040 0.000 1.044 182 E HN 0.115 nan 8.360 nan 0.000 0.420 183 D N 1.932 122.375 120.400 0.071 0.000 2.308 183 D HA 0.024 4.664 4.640 0.000 0.000 0.251 183 D C -0.605 175.705 176.300 0.017 0.000 1.127 183 D CA 0.140 54.190 54.000 0.083 0.000 0.876 183 D CB 0.962 41.789 40.800 0.045 0.000 1.176 183 D HN 0.221 nan 8.370 nan 0.000 0.446 184 Q N 2.734 122.604 119.800 0.115 0.000 2.290 184 Q HA 0.364 4.704 4.340 0.000 0.000 0.259 184 Q C -0.759 175.295 176.000 0.091 0.000 0.941 184 Q CA -0.568 55.263 55.803 0.046 0.000 0.912 184 Q CB 1.013 29.757 28.738 0.011 0.000 1.244 184 Q HN 0.473 nan 8.270 nan 0.000 0.441 185 I N 3.991 124.622 120.570 0.103 0.000 2.330 185 I HA 0.191 4.362 4.170 0.000 0.000 0.286 185 I C 0.015 176.263 176.117 0.218 0.000 1.025 185 I CA -0.308 61.089 61.300 0.161 0.000 1.197 185 I CB 1.609 39.667 38.000 0.096 0.000 1.358 185 I HN 0.509 nan 8.210 nan 0.000 0.467 186 T N 5.807 120.486 114.554 0.209 0.000 2.849 186 T HA 0.576 4.926 4.350 0.000 0.000 0.284 186 T C -0.044 174.842 174.700 0.311 0.000 1.004 186 T CA -0.472 61.752 62.100 0.206 0.000 1.021 186 T CB 1.714 70.685 68.868 0.172 0.000 1.013 186 T HN 0.409 nan 8.240 nan 0.000 0.527 187 V N -0.754 119.337 119.914 0.296 0.000 3.087 187 V HA 0.923 5.043 4.120 0.000 0.000 0.306 187 V C -1.318 174.981 176.094 0.342 0.000 1.187 187 V CA -1.156 61.309 62.300 0.274 0.000 0.999 187 V CB 1.958 33.854 31.823 0.121 0.000 1.049 187 V HN 1.174 nan 8.190 nan 0.000 0.431 188 W N 1.207 122.464 121.300 -0.071 0.000 2.988 188 W HA 0.766 5.426 4.660 0.000 0.000 0.379 188 W C -0.406 176.004 176.519 -0.182 0.000 1.002 188 W CA -0.231 57.050 57.345 -0.107 0.000 1.053 188 W CB 0.329 29.753 29.460 -0.060 0.000 1.492 188 W HN 1.763 nan 8.180 nan 0.000 0.554 189 G N 0.275 108.932 108.800 -0.238 0.000 2.392 189 G HA2 0.656 4.616 3.960 0.000 0.000 0.260 189 G HA3 0.656 4.616 3.960 0.000 0.000 0.260 189 G C -2.142 172.592 174.900 -0.276 0.000 1.226 189 G CA -0.200 44.494 45.100 -0.677 0.000 0.913 189 G HN 1.337 nan 8.290 nan 0.000 0.483 190 F N -0.975 118.574 119.950 -0.668 0.000 2.628 190 F HA 0.763 5.290 4.527 0.000 0.000 0.309 190 F C -0.803 174.692 175.800 -0.507 0.000 1.108 190 F CA -1.304 56.318 58.000 -0.631 0.000 0.971 190 F CB 1.691 39.970 39.000 -1.202 0.000 1.279 190 F HN 0.718 nan 8.300 nan 0.000 0.441 191 H N 1.553 120.361 119.070 -0.437 0.000 2.487 191 H HA 0.744 5.300 4.556 0.000 0.000 0.333 191 H C -1.417 173.884 175.328 -0.045 0.000 1.114 191 H CA -0.054 55.693 56.048 -0.503 0.000 1.310 191 H CB 1.931 31.064 29.762 -1.049 0.000 1.462 191 H HN 0.794 nan 8.280 nan 0.000 0.516 192 S N 3.030 118.465 115.700 -0.442 0.000 2.556 192 S HA 0.288 4.758 4.470 0.000 0.000 0.271 192 S C -1.317 173.138 174.600 -0.240 0.000 1.135 192 S CA -0.772 57.419 58.200 -0.016 0.000 0.858 192 S CB 2.231 65.568 63.200 0.229 0.000 1.114 192 S HN 0.814 nan 8.310 nan 0.000 0.468 193 D N 0.230 120.766 120.400 0.226 0.000 2.744 193 D HA 0.319 4.959 4.640 0.000 0.000 0.304 193 D C -1.429 175.136 176.300 0.442 0.000 1.179 193 D CA -0.368 53.795 54.000 0.272 0.000 1.024 193 D CB 1.964 43.026 40.800 0.436 0.000 1.453 193 D HN 0.461 nan 8.370 nan 0.000 0.529 194 D N 0.555 121.191 120.400 0.393 0.000 2.368 194 D HA 0.000 4.640 4.640 0.000 0.000 0.240 194 D C 1.157 177.589 176.300 0.220 0.000 1.169 194 D CA 0.296 54.474 54.000 0.298 0.000 0.906 194 D CB 1.032 41.969 40.800 0.229 0.000 1.187 194 D HN 0.424 nan 8.370 nan 0.000 0.435 195 E N 0.412 120.708 120.200 0.159 0.000 2.170 195 E HA -0.326 4.024 4.350 0.000 0.000 0.229 195 E C 1.408 178.087 176.600 0.131 0.000 1.074 195 E CA 2.917 59.395 56.400 0.130 0.000 0.930 195 E CB 0.052 29.803 29.700 0.086 0.000 0.806 195 E HN 0.645 nan 8.360 nan 0.000 0.478 196 T N -0.395 114.225 114.554 0.111 0.000 2.777 196 T HA -0.172 4.178 4.350 0.000 0.000 0.266 196 T C 1.882 176.641 174.700 0.097 0.000 1.040 196 T CA 1.386 63.540 62.100 0.090 0.000 1.141 196 T CB -0.303 68.607 68.868 0.071 0.000 0.868 196 T HN 0.113 nan 8.240 nan 0.000 0.444 197 Q N 0.213 120.087 119.800 0.123 0.000 2.167 197 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 197 Q C 2.156 178.234 176.000 0.129 0.000 0.970 197 Q CA 0.975 56.847 55.803 0.116 0.000 0.855 197 Q CB -0.415 28.418 28.738 0.159 0.000 0.911 197 Q HN 0.386 nan 8.270 nan 0.000 0.438 198 M N -0.960 118.775 119.600 0.224 0.000 2.180 198 M HA -0.193 4.287 4.480 0.000 0.000 0.260 198 M C 1.829 178.270 176.300 0.235 0.000 1.071 198 M CA 1.747 57.247 55.300 0.333 0.000 1.096 198 M CB -0.681 32.130 32.600 0.351 0.000 1.276 198 M HN 0.121 nan 8.290 nan 0.000 0.426 199 V N 0.280 120.299 119.914 0.175 0.000 2.370 199 V HA -0.356 3.764 4.120 0.000 0.000 0.252 199 V C 2.435 178.567 176.094 0.063 0.000 1.068 199 V CA 2.339 64.713 62.300 0.123 0.000 1.061 199 V CB -1.313 30.564 31.823 0.090 0.000 0.656 199 V HN 0.542 nan 8.190 nan 0.000 0.455 200 K N -0.076 120.339 120.400 0.025 0.000 2.025 200 K HA -0.088 4.232 4.320 0.000 0.000 0.207 200 K C 2.098 178.627 176.600 -0.120 0.000 1.049 200 K CA 1.496 57.764 56.287 -0.031 0.000 0.933 200 K CB -0.122 32.362 32.500 -0.027 0.000 0.714 200 K HN 0.459 nan 8.250 nan 0.000 0.438 201 L N -0.261 120.811 121.223 -0.251 0.000 2.131 201 L HA -0.028 4.312 4.340 0.000 0.000 0.206 201 L C 0.150 176.676 176.870 -0.573 0.000 1.087 201 L CA 0.444 54.947 54.840 -0.562 0.000 0.767 201 L CB -0.054 41.446 42.059 -0.932 0.000 0.917 201 L HN 0.088 nan 8.230 nan 0.000 0.441 202 Y N -1.641 118.714 120.300 0.092 0.000 2.433 202 Y HA 0.548 5.098 4.550 0.000 0.000 0.337 202 Y C 0.559 176.513 175.900 0.090 0.000 1.026 202 Y CA -1.669 56.495 58.100 0.105 0.000 1.037 202 Y CB 0.680 39.241 38.460 0.170 0.000 1.245 202 Y HN -0.148 nan 8.280 nan 0.000 0.443 203 G N 2.435 111.357 108.800 0.203 0.000 2.789 203 G HA2 0.364 4.324 3.960 0.000 0.000 0.281 203 G HA3 0.364 4.324 3.960 0.000 0.000 0.281 203 G C -0.698 174.288 174.900 0.142 0.000 0.708 203 G CA 0.666 45.846 45.100 0.133 0.000 2.067 203 G HN 0.605 nan 8.290 nan 0.000 0.554 204 D N -0.581 119.921 120.400 0.170 0.000 2.912 204 D HA 0.223 4.863 4.640 0.000 0.000 0.263 204 D C -0.717 175.690 176.300 0.179 0.000 1.152 204 D CA -0.477 53.612 54.000 0.148 0.000 0.728 204 D CB 0.898 41.777 40.800 0.132 0.000 1.337 204 D HN -0.000 nan 8.370 nan 0.000 0.435 205 S N 1.543 117.324 115.700 0.136 0.000 2.701 205 S HA 0.266 4.736 4.470 0.000 0.000 0.228 205 S C -0.943 173.723 174.600 0.111 0.000 0.948 205 S CA -0.497 57.788 58.200 0.142 0.000 1.129 205 S CB -0.127 63.143 63.200 0.115 0.000 1.352 205 S HN 0.373 nan 8.310 nan 0.000 0.446 206 K N 1.633 122.094 120.400 0.103 0.000 2.371 206 K HA 0.612 4.932 4.320 0.000 0.000 0.251 206 K C -3.061 173.578 176.600 0.066 0.000 0.934 206 K CA -2.329 53.998 56.287 0.066 0.000 0.798 206 K CB 1.523 34.048 32.500 0.041 0.000 1.204 206 K HN 0.067 nan 8.250 nan 0.000 0.427 207 P HA -0.024 nan 4.420 nan 0.000 0.265 207 P C -1.215 176.080 177.300 -0.008 0.000 1.193 207 P CA 0.031 63.163 63.100 0.054 0.000 0.765 207 P CB 0.562 32.288 31.700 0.043 0.000 0.823 208 Q N 2.582 122.368 119.800 -0.022 0.000 2.316 208 Q HA 0.331 4.671 4.340 0.000 0.000 0.264 208 Q C -0.226 175.482 176.000 -0.486 0.000 0.987 208 Q CA -0.506 55.160 55.803 -0.229 0.000 0.852 208 Q CB 2.112 30.767 28.738 -0.137 0.000 1.287 208 Q HN 0.383 nan 8.270 nan 0.000 0.448 209 K N 2.403 122.414 120.400 -0.647 0.000 2.183 209 K HA 0.597 4.917 4.320 0.000 0.000 0.274 209 K C -0.723 175.383 176.600 -0.823 0.000 1.009 209 K CA -0.273 55.704 56.287 -0.517 0.000 0.888 209 K CB 0.934 33.348 32.500 -0.144 0.000 1.078 209 K HN 0.344 nan 8.250 nan 0.000 0.459 210 F N 0.257 120.143 119.950 -0.106 0.000 2.561 210 F HA 0.326 4.853 4.527 0.000 0.000 0.313 210 F C -0.180 175.765 175.800 0.242 0.000 1.126 210 F CA -0.766 57.285 58.000 0.084 0.000 0.918 210 F CB 2.549 41.587 39.000 0.063 0.000 1.199 210 F HN 0.285 nan 8.300 nan 0.000 0.444 211 T N 1.021 115.819 114.554 0.406 0.000 2.991 211 T HA 0.519 4.869 4.350 0.000 0.000 0.303 211 T C -0.858 173.948 174.700 0.178 0.000 1.015 211 T CA -1.009 61.278 62.100 0.312 0.000 1.007 211 T CB 1.558 70.560 68.868 0.224 0.000 1.034 211 T HN 0.596 nan 8.240 nan 0.000 0.446 212 S N 1.549 117.357 115.700 0.181 0.000 2.503 212 S HA 0.834 5.304 4.470 0.000 0.000 0.301 212 S C -0.407 174.233 174.600 0.066 0.000 1.087 212 S CA -0.797 57.426 58.200 0.039 0.000 1.042 212 S CB 1.962 65.175 63.200 0.021 0.000 1.043 212 S HN 0.592 nan 8.310 nan 0.000 0.489 213 S N 1.304 117.017 115.700 0.021 0.000 2.500 213 S HA 0.818 5.288 4.470 0.000 0.000 0.301 213 S C -0.848 173.774 174.600 0.036 0.000 1.092 213 S CA -0.374 57.847 58.200 0.034 0.000 1.030 213 S CB 1.006 64.218 63.200 0.020 0.000 1.031 213 S HN 1.729 nan 8.310 nan 0.000 0.483 214 A N 3.937 126.792 122.820 0.058 0.000 2.480 214 A HA 0.575 4.895 4.320 0.000 0.000 0.289 214 A C -0.217 177.408 177.584 0.067 0.000 1.044 214 A CA -0.684 51.394 52.037 0.069 0.000 0.761 214 A CB 0.310 19.371 19.000 0.102 0.000 1.289 214 A HN 1.713 nan 8.150 nan 0.000 0.401 215 N N 1.200 119.933 118.700 0.055 0.000 2.689 215 N HA -0.080 4.660 4.740 0.000 0.000 0.263 215 N C 1.094 176.628 175.510 0.040 0.000 0.987 215 N CA 1.985 55.062 53.050 0.046 0.000 0.782 215 N CB -1.520 36.999 38.487 0.053 0.000 0.903 215 N HN 2.522 nan 8.380 nan 0.000 0.547 216 G N -3.126 105.693 108.800 0.032 0.000 2.189 216 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 216 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 216 G C 0.058 174.976 174.900 0.030 0.000 0.975 216 G CA 0.395 45.511 45.100 0.026 0.000 0.644 216 G HN 0.995 nan 8.290 nan 0.000 0.537 217 V N 1.283 121.223 119.914 0.043 0.000 2.385 217 V HA 0.653 4.773 4.120 0.000 0.000 0.269 217 V C 0.594 176.719 176.094 0.051 0.000 1.043 217 V CA 0.386 62.715 62.300 0.048 0.000 0.906 217 V CB 1.406 33.268 31.823 0.065 0.000 0.995 217 V HN 0.468 nan 8.190 nan 0.000 0.467 218 T N 3.603 118.179 114.554 0.037 0.000 2.829 218 T HA 0.699 5.049 4.350 0.000 0.000 0.280 218 T C -0.258 174.458 174.700 0.027 0.000 0.999 218 T CA -0.162 61.960 62.100 0.037 0.000 0.983 218 T CB 1.418 70.297 68.868 0.018 0.000 0.968 218 T HN 0.980 nan 8.240 nan 0.000 0.446 219 T N 1.824 116.404 114.554 0.043 0.000 2.893 219 T HA 0.590 4.940 4.350 0.000 0.000 0.293 219 T C -1.238 173.421 174.700 -0.067 0.000 1.027 219 T CA -0.797 61.268 62.100 -0.058 0.000 0.988 219 T CB 1.474 70.296 68.868 -0.076 0.000 1.043 219 T HN 0.799 nan 8.240 nan 0.000 0.461 220 H N 1.632 120.496 119.070 -0.343 0.000 2.689 220 H HA 0.636 5.193 4.556 0.000 0.000 0.346 220 H C -1.934 173.192 175.328 -0.336 0.000 1.037 220 H CA -0.708 55.209 56.048 -0.219 0.000 1.234 220 H CB 1.022 30.730 29.762 -0.090 0.000 1.572 220 H HN 0.724 nan 8.280 nan 0.000 0.524 221 Y N 2.601 122.725 120.300 -0.292 0.000 2.598 221 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 221 Y C -0.778 174.911 175.900 -0.352 0.000 1.038 221 Y CA -1.190 56.801 58.100 -0.181 0.000 1.100 221 Y CB 2.110 40.623 38.460 0.088 0.000 1.281 221 Y HN 0.381 nan 8.280 nan 0.000 0.488 222 V N 1.588 121.526 119.914 0.041 0.000 2.569 222 V HA 0.333 4.453 4.120 0.000 0.000 0.301 222 V C -0.524 175.662 176.094 0.153 0.000 1.044 222 V CA -1.012 61.288 62.300 0.001 0.000 0.874 222 V CB 1.908 33.724 31.823 -0.011 0.000 1.002 222 V HN 0.891 nan 8.190 nan 0.000 0.424 223 S N 4.438 120.238 115.700 0.168 0.000 2.603 223 S HA 0.516 4.986 4.470 0.000 0.000 0.268 223 S C -0.385 174.381 174.600 0.276 0.000 1.317 223 S CA -0.294 58.127 58.200 0.368 0.000 1.012 223 S CB 1.370 64.821 63.200 0.419 0.000 0.926 223 S HN 0.784 nan 8.310 nan 0.000 0.539 224 Q N 0.433 120.437 119.800 0.339 0.000 2.266 224 Q HA 0.571 4.911 4.340 0.000 0.000 0.261 224 Q C 0.081 176.272 176.000 0.317 0.000 0.985 224 Q CA -0.651 55.302 55.803 0.250 0.000 0.873 224 Q CB 1.346 30.222 28.738 0.229 0.000 1.306 224 Q HN 0.869 nan 8.270 nan 0.000 0.447 225 I N 0.529 121.148 120.570 0.083 0.000 3.136 225 I HA 0.324 4.494 4.170 0.000 0.000 0.262 225 I C 0.858 176.916 176.117 -0.098 0.000 1.132 225 I CA 0.252 61.636 61.300 0.140 0.000 1.450 225 I CB 0.765 38.828 38.000 0.105 0.000 1.315 225 I HN 0.636 nan 8.210 nan 0.000 0.460 226 G N -0.727 107.847 108.800 -0.377 0.000 2.569 226 G HA2 0.482 4.442 3.960 0.000 0.000 0.300 226 G HA3 0.482 4.442 3.960 0.000 0.000 0.300 226 G C -0.102 174.386 174.900 -0.687 0.000 1.269 226 G CA -0.267 44.563 45.100 -0.451 0.000 0.959 226 G HN 0.419 nan 8.290 nan 0.000 0.478 227 G N -0.674 107.835 108.800 -0.485 0.000 2.415 227 G HA2 -0.126 3.834 3.960 0.000 0.000 0.283 227 G HA3 -0.126 3.834 3.960 0.000 0.000 0.283 227 G C -0.229 174.433 174.900 -0.396 0.000 1.014 227 G CA -0.049 44.870 45.100 -0.303 0.000 1.323 227 G HN 0.614 nan 8.290 nan 0.000 0.502 228 F N 0.814 120.773 119.950 0.016 0.000 2.379 228 F HA 0.545 5.072 4.527 0.000 0.000 0.332 228 F C -0.900 174.904 175.800 0.006 0.000 1.096 228 F CA -2.320 55.684 58.000 0.007 0.000 1.105 228 F CB 0.724 39.725 39.000 0.000 0.000 1.189 228 F HN 0.088 nan 8.300 nan 0.000 0.515 229 P HA -0.027 nan 4.420 nan 0.000 0.267 229 P C -0.751 176.613 177.300 0.106 0.000 1.201 229 P CA -0.163 63.002 63.100 0.107 0.000 0.775 229 P CB 0.353 32.105 31.700 0.086 0.000 0.854 230 N N 1.451 120.194 118.700 0.072 0.000 2.293 230 N HA -0.062 4.678 4.740 0.000 0.000 0.253 230 N C 0.212 175.755 175.510 0.055 0.000 1.248 230 N CA 0.359 53.443 53.050 0.058 0.000 0.845 230 N CB 0.004 38.515 38.487 0.040 0.000 1.073 230 N HN 0.449 nan 8.380 nan 0.000 0.464 231 Q N 0.102 119.928 119.800 0.043 0.000 2.352 231 Q HA 0.594 4.934 4.340 0.000 0.000 0.260 231 Q C -0.800 175.226 176.000 0.042 0.000 0.976 231 Q CA -0.525 55.299 55.803 0.035 0.000 0.881 231 Q CB 0.772 29.514 28.738 0.007 0.000 1.235 231 Q HN 0.559 nan 8.270 nan 0.000 0.419 232 A N 2.036 124.897 122.820 0.068 0.000 2.606 232 A HA 0.446 4.766 4.320 0.000 0.000 0.293 232 A C -1.003 176.651 177.584 0.116 0.000 1.082 232 A CA -0.748 51.329 52.037 0.067 0.000 0.685 232 A CB 1.185 20.215 19.000 0.050 0.000 1.284 232 A HN 0.918 nan 8.150 nan 0.000 0.408 233 E N 0.369 120.612 120.200 0.070 0.000 2.257 233 E HA -0.202 4.148 4.350 0.000 0.000 0.217 233 E C -0.471 176.204 176.600 0.124 0.000 1.248 233 E CA 1.315 57.764 56.400 0.081 0.000 0.691 233 E CB -1.335 28.398 29.700 0.057 0.000 1.185 233 E HN 0.830 nan 8.360 nan 0.000 0.377 234 D N -1.650 118.796 120.400 0.077 0.000 3.376 234 D HA 0.328 4.968 4.640 0.000 0.000 0.344 234 D C 0.472 176.788 176.300 0.027 0.000 1.428 234 D CA -0.536 53.504 54.000 0.068 0.000 0.949 234 D CB 0.264 41.097 40.800 0.055 0.000 1.451 234 D HN -0.003 nan 8.370 nan 0.000 0.578 235 E N -0.804 119.395 120.200 -0.000 0.000 2.933 235 E HA 0.531 4.881 4.350 0.000 0.000 0.301 235 E C 0.031 176.613 176.600 -0.030 0.000 0.836 235 E CA -0.180 56.210 56.400 -0.016 0.000 1.213 235 E CB 0.420 30.106 29.700 -0.023 0.000 2.349 235 E HN 0.509 nan 8.360 nan 0.000 0.558 236 G N 0.023 108.792 108.800 -0.051 0.000 2.564 236 G HA2 0.440 4.400 3.960 0.000 0.000 0.282 236 G HA3 0.440 4.400 3.960 0.000 0.000 0.282 236 G C -0.400 174.460 174.900 -0.067 0.000 1.469 236 G CA -0.526 44.545 45.100 -0.048 0.000 1.185 236 G HN 0.337 nan 8.290 nan 0.000 0.585 237 L N 0.522 121.702 121.223 -0.070 0.000 4.040 237 L HA -0.106 4.234 4.340 0.000 0.000 0.410 237 L C -1.224 175.595 176.870 -0.085 0.000 1.187 237 L CA 0.471 55.273 54.840 -0.064 0.000 0.956 237 L CB -0.295 41.743 42.059 -0.035 0.000 2.022 237 L HN 0.535 nan 8.230 nan 0.000 0.897 238 P HA 0.044 nan 4.420 nan 0.000 0.226 238 P C 0.829 178.041 177.300 -0.148 0.000 1.758 238 P CA -0.022 62.984 63.100 -0.157 0.000 0.896 238 P CB 0.507 32.041 31.700 -0.275 0.000 1.784 239 Q N 0.455 120.207 119.800 -0.079 0.000 2.449 239 Q HA -0.172 4.168 4.340 0.000 0.000 0.214 239 Q C 2.115 178.124 176.000 0.014 0.000 0.986 239 Q CA 1.530 57.312 55.803 -0.035 0.000 0.893 239 Q CB -0.283 28.459 28.738 0.006 0.000 0.940 239 Q HN 0.519 nan 8.270 nan 0.000 0.477 240 S N -0.143 115.579 115.700 0.036 0.000 2.422 240 S HA -0.214 4.256 4.470 0.000 0.000 0.248 240 S C 1.016 175.666 174.600 0.083 0.000 1.069 240 S CA 1.401 59.663 58.200 0.104 0.000 1.214 240 S CB -0.625 62.656 63.200 0.136 0.000 1.122 240 S HN 0.433 nan 8.310 nan 0.000 0.432 241 G N -0.068 108.760 108.800 0.048 0.000 3.105 241 G HA2 0.734 4.694 3.960 0.000 0.000 0.277 241 G HA3 0.734 4.694 3.960 0.000 0.000 0.277 241 G C -1.238 173.502 174.900 -0.267 0.000 1.375 241 G CA -1.115 43.827 45.100 -0.263 0.000 0.962 241 G HN 0.466 nan 8.290 nan 0.000 0.541 242 R N -1.121 119.004 120.500 -0.625 0.000 2.836 242 R HA 0.533 4.873 4.340 0.000 0.000 0.269 242 R C -1.311 174.629 176.300 -0.600 0.000 1.010 242 R CA -0.831 55.051 56.100 -0.364 0.000 0.930 242 R CB 1.770 31.784 30.300 -0.476 0.000 1.218 242 R HN 0.440 nan 8.270 nan 0.000 0.473 243 I N 1.196 121.429 120.570 -0.561 0.000 2.378 243 I HA 0.280 4.451 4.170 0.000 0.000 0.291 243 I C -0.238 175.422 176.117 -0.762 0.000 0.992 243 I CA -1.036 59.818 61.300 -0.744 0.000 1.154 243 I CB 2.098 39.659 38.000 -0.731 0.000 1.315 243 I HN 0.058 nan 8.210 nan 0.000 0.448 244 V N 7.607 126.871 119.914 -1.082 0.000 2.370 244 V HA 0.377 4.497 4.120 0.000 0.000 0.279 244 V C -0.011 175.358 176.094 -1.208 0.000 1.029 244 V CA -0.459 61.140 62.300 -1.168 0.000 0.870 244 V CB 1.728 32.632 31.823 -1.532 0.000 0.984 244 V HN 0.392 nan 8.190 nan 0.000 0.451 245 V N 4.338 123.714 119.914 -0.896 0.000 2.769 245 V HA 0.630 4.750 4.120 0.000 0.000 0.312 245 V C -0.727 174.912 176.094 -0.757 0.000 1.061 245 V CA -0.407 61.396 62.300 -0.828 0.000 0.931 245 V CB 2.413 33.840 31.823 -0.660 0.000 1.010 245 V HN 0.997 nan 8.190 nan 0.000 0.433 246 D N 1.075 120.949 120.400 -0.878 0.000 2.559 246 D HA 0.555 5.195 4.640 0.000 0.000 0.250 246 D C -1.365 174.714 176.300 -0.368 0.000 1.135 246 D CA -0.351 53.257 54.000 -0.652 0.000 0.955 246 D CB 2.107 42.478 40.800 -0.716 0.000 1.442 246 D HN 0.521 nan 8.370 nan 0.000 0.471 247 Y N -0.103 120.144 120.300 -0.088 0.000 2.509 247 Y HA 0.744 5.294 4.550 0.000 0.000 0.341 247 Y C -1.047 174.998 175.900 0.243 0.000 1.038 247 Y CA -1.223 56.934 58.100 0.095 0.000 1.089 247 Y CB 1.420 39.923 38.460 0.072 0.000 1.241 247 Y HN 0.287 nan 8.280 nan 0.000 0.468 248 M N 3.625 123.573 119.600 0.579 0.000 2.395 248 M HA 0.620 5.100 4.480 0.000 0.000 0.307 248 M C -2.068 174.467 176.300 0.392 0.000 1.091 248 M CA -0.917 54.649 55.300 0.444 0.000 0.919 248 M CB 2.040 34.852 32.600 0.354 0.000 1.662 248 M HN 0.680 nan 8.290 nan 0.000 0.440 249 V N 4.593 124.706 119.914 0.332 0.000 2.417 249 V HA 0.405 4.525 4.120 0.000 0.000 0.291 249 V C -0.728 175.481 176.094 0.192 0.000 1.024 249 V CA -0.560 61.891 62.300 0.251 0.000 0.861 249 V CB 1.744 33.718 31.823 0.251 0.000 0.985 249 V HN 0.773 nan 8.190 nan 0.000 0.436 250 Q N 4.469 124.378 119.800 0.182 0.000 2.357 250 Q HA 0.437 4.777 4.340 0.000 0.000 0.266 250 Q C -0.733 175.390 176.000 0.204 0.000 1.021 250 Q CA -0.876 55.039 55.803 0.186 0.000 0.784 250 Q CB 2.359 31.228 28.738 0.218 0.000 1.243 250 Q HN 0.492 nan 8.270 nan 0.000 0.465 251 K N 2.617 123.097 120.400 0.133 0.000 2.258 251 K HA 0.242 4.562 4.320 0.000 0.000 0.264 251 K C -2.310 174.278 176.600 -0.020 0.000 1.007 251 K CA -1.966 54.374 56.287 0.088 0.000 0.941 251 K CB -0.051 32.475 32.500 0.043 0.000 0.966 251 K HN 0.354 nan 8.250 nan 0.000 0.480 252 P HA -0.161 nan 4.420 nan 0.000 0.257 252 P C 0.644 177.474 177.300 -0.783 0.000 1.144 252 P CA 1.151 63.930 63.100 -0.536 0.000 0.761 252 P CB -0.108 31.478 31.700 -0.191 0.000 0.734 253 G N 1.834 109.675 108.800 -1.597 0.000 2.168 253 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 253 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 253 G C 0.236 174.958 174.900 -0.295 0.000 0.977 253 G CA 0.061 44.723 45.100 -0.730 0.000 0.659 253 G HN 0.512 nan 8.290 nan 0.000 0.533 254 K N 0.304 120.578 120.400 -0.210 0.000 2.098 254 K HA 0.617 4.938 4.320 0.000 0.000 0.261 254 K C 0.236 176.874 176.600 0.063 0.000 0.987 254 K CA -0.192 56.077 56.287 -0.031 0.000 0.916 254 K CB 1.453 33.954 32.500 0.002 0.000 1.039 254 K HN 0.133 nan 8.250 nan 0.000 0.455 255 T N -0.293 114.292 114.554 0.052 0.000 2.945 255 T HA 0.664 5.014 4.350 0.000 0.000 0.286 255 T C -0.314 174.416 174.700 0.051 0.000 1.025 255 T CA -0.568 61.570 62.100 0.064 0.000 1.039 255 T CB 1.215 70.109 68.868 0.044 0.000 1.068 255 T HN 0.635 nan 8.240 nan 0.000 0.497 256 G N 0.564 109.387 108.800 0.039 0.000 2.537 256 G HA2 0.602 4.562 3.960 0.000 0.000 0.308 256 G HA3 0.602 4.562 3.960 0.000 0.000 0.308 256 G C -1.183 173.706 174.900 -0.018 0.000 1.237 256 G CA -0.427 44.681 45.100 0.014 0.000 0.968 256 G HN 0.690 nan 8.290 nan 0.000 0.481 257 T N 1.007 115.537 114.554 -0.039 0.000 2.906 257 T HA 0.436 4.786 4.350 0.000 0.000 0.302 257 T C -0.435 174.203 174.700 -0.104 0.000 1.002 257 T CA -0.087 61.986 62.100 -0.045 0.000 0.988 257 T CB 0.531 69.392 68.868 -0.011 0.000 0.972 257 T HN 0.359 nan 8.240 nan 0.000 0.447 258 I N 3.063 123.548 120.570 -0.141 0.000 2.355 258 I HA 0.626 4.796 4.170 0.000 0.000 0.288 258 I C 0.437 176.602 176.117 0.079 0.000 0.999 258 I CA -0.985 60.188 61.300 -0.210 0.000 1.163 258 I CB 1.438 39.114 38.000 -0.541 0.000 1.316 258 I HN 0.582 nan 8.210 nan 0.000 0.454 259 A N 7.211 130.100 122.820 0.115 0.000 2.309 259 A HA 0.801 5.121 4.320 0.000 0.000 0.298 259 A C -0.916 176.838 177.584 0.284 0.000 1.165 259 A CA -0.170 51.969 52.037 0.169 0.000 0.821 259 A CB 0.446 19.476 19.000 0.050 0.000 1.102 259 A HN 0.760 nan 8.150 nan 0.000 0.500 260 Y N -1.245 119.062 120.300 0.013 0.000 2.689 260 Y HA 0.654 5.204 4.550 0.000 0.000 0.333 260 Y C 0.043 175.869 175.900 -0.123 0.000 1.208 260 Y CA -0.943 57.182 58.100 0.043 0.000 1.055 260 Y CB 0.783 39.428 38.460 0.309 0.000 1.304 260 Y HN 0.576 nan 8.280 nan 0.000 0.455 261 Q N 0.339 120.008 119.800 -0.217 0.000 2.175 261 Q HA 0.486 4.826 4.340 0.000 0.000 0.177 261 Q C -0.805 175.243 176.000 0.081 0.000 0.636 261 Q CA -0.747 54.934 55.803 -0.204 0.000 0.657 261 Q CB 0.801 29.323 28.738 -0.360 0.000 1.760 261 Q HN 0.589 nan 8.270 nan 0.000 0.417 262 R N -1.001 119.521 120.500 0.036 0.000 2.621 262 R HA 0.517 4.857 4.340 0.000 0.000 0.292 262 R C -0.253 176.001 176.300 -0.076 0.000 0.969 262 R CA 0.625 56.692 56.100 -0.054 0.000 0.887 262 R CB 1.756 31.892 30.300 -0.274 0.000 1.180 262 R HN 0.661 nan 8.270 nan 0.000 0.450 263 G N 1.041 109.812 108.800 -0.048 0.000 2.238 263 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 263 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 263 G C -0.405 174.648 174.900 0.255 0.000 0.996 263 G CA -0.257 44.982 45.100 0.232 0.000 0.632 263 G HN 0.568 nan 8.290 nan 0.000 0.503 264 V N 1.882 122.003 119.914 0.345 0.000 2.886 264 V HA 0.022 4.142 4.120 0.000 0.000 0.294 264 V C 1.028 177.191 176.094 0.114 0.000 1.219 264 V CA 1.321 63.767 62.300 0.242 0.000 1.334 264 V CB 0.001 31.940 31.823 0.194 0.000 0.828 264 V HN 0.446 nan 8.190 nan 0.000 0.480 265 L N 6.562 127.830 121.223 0.075 0.000 2.321 265 L HA 0.447 4.787 4.340 0.000 0.000 0.272 265 L C 0.018 176.957 176.870 0.115 0.000 1.050 265 L CA -0.355 54.539 54.840 0.090 0.000 0.893 265 L CB 0.562 42.637 42.059 0.028 0.000 1.272 265 L HN 0.497 nan 8.230 nan 0.000 0.435 266 L N 4.292 125.527 121.223 0.020 0.000 2.485 266 L HA 0.186 4.526 4.340 0.000 0.000 0.275 266 L C -1.942 174.953 176.870 0.040 0.000 1.207 266 L CA -1.573 53.238 54.840 -0.049 0.000 0.855 266 L CB 0.144 42.116 42.059 -0.144 0.000 1.114 266 L HN 0.245 nan 8.230 nan 0.000 0.485 267 P HA 0.075 nan 4.420 nan 0.000 0.271 267 P C -0.604 176.704 177.300 0.013 0.000 1.218 267 P CA -0.200 62.932 63.100 0.053 0.000 0.780 267 P CB 0.974 32.697 31.700 0.039 0.000 0.901 268 Q N 1.153 120.953 119.800 0.001 0.000 2.898 268 Q HA 0.238 4.578 4.340 0.000 0.000 0.212 268 Q C -0.099 175.861 176.000 -0.068 0.000 1.077 268 Q CA -0.051 55.741 55.803 -0.018 0.000 0.387 268 Q CB -0.348 28.395 28.738 0.009 0.000 4.985 268 Q HN 0.291 nan 8.270 nan 0.000 0.324 269 K N 1.714 122.052 120.400 -0.105 0.000 2.447 269 K HA 0.241 4.561 4.320 0.000 0.000 0.281 269 K C -0.596 175.841 176.600 -0.271 0.000 1.031 269 K CA 0.148 56.321 56.287 -0.189 0.000 1.019 269 K CB 0.291 32.656 32.500 -0.224 0.000 0.918 269 K HN 0.101 nan 8.250 nan 0.000 0.476 270 V N 4.095 123.842 119.914 -0.279 0.000 2.686 270 V HA 0.238 4.358 4.120 0.000 0.000 0.306 270 V C -0.906 175.039 176.094 -0.250 0.000 1.065 270 V CA -1.049 61.104 62.300 -0.245 0.000 0.894 270 V CB 1.407 33.171 31.823 -0.100 0.000 1.004 270 V HN 0.708 nan 8.190 nan 0.000 0.424 271 W N 3.801 125.058 121.300 -0.072 0.000 2.322 271 W HA 0.326 4.986 4.660 -0.000 0.000 0.328 271 W C 0.293 176.726 176.519 -0.142 0.000 1.395 271 W CA -0.086 57.195 57.345 -0.107 0.000 1.267 271 W CB 0.307 29.694 29.460 -0.122 0.000 1.259 271 W HN 0.442 nan 8.180 nan 0.000 0.560 272 c N 3.684 122.344 118.600 0.100 0.000 2.355 272 c HA 0.922 5.492 4.570 0.000 0.000 0.332 272 c C 0.483 174.536 174.090 -0.062 0.000 1.255 272 c CA -0.568 55.748 56.329 -0.023 0.000 1.792 272 c CB -0.135 42.334 42.510 -0.068 0.000 2.300 272 c HN 0.726 nan 8.230 nan 0.000 0.515 273 A N 2.630 125.319 122.820 -0.219 0.000 2.587 273 A HA 0.991 5.311 4.320 0.000 0.000 0.293 273 A C -0.607 176.770 177.584 -0.344 0.000 1.087 273 A CA -0.316 51.460 52.037 -0.435 0.000 0.692 273 A CB 1.569 19.931 19.000 -1.064 0.000 1.291 273 A HN 1.369 nan 8.150 nan 0.000 0.407 274 S N -0.458 115.154 115.700 -0.147 0.000 2.567 274 S HA 0.853 5.323 4.470 0.000 0.000 0.270 274 S C 0.041 174.765 174.600 0.207 0.000 1.152 274 S CA 0.162 58.416 58.200 0.091 0.000 0.835 274 S CB 0.675 63.906 63.200 0.051 0.000 1.115 274 S HN 2.864 nan 8.310 nan 0.000 0.459 275 G N 0.617 109.534 108.800 0.196 0.000 2.819 275 G HA2 -0.021 3.939 3.960 0.000 0.000 0.682 275 G HA3 -0.021 3.939 3.960 0.000 0.000 0.682 275 G C -0.688 174.286 174.900 0.123 0.000 1.481 275 G CA -0.281 44.897 45.100 0.130 0.000 0.904 275 G HN 1.013 nan 8.290 nan 0.000 0.563 276 R N 0.313 120.835 120.500 0.037 0.000 2.412 276 R HA 0.545 4.886 4.340 0.000 0.000 0.304 276 R C 0.153 176.435 176.300 -0.030 0.000 1.066 276 R CA -0.026 56.053 56.100 -0.035 0.000 0.923 276 R CB 0.914 31.182 30.300 -0.054 0.000 1.156 276 R HN 0.814 nan 8.270 nan 0.000 0.513 277 S N 3.171 118.848 115.700 -0.038 0.000 2.565 277 S HA 0.243 4.713 4.470 0.000 0.000 0.274 277 S C -0.317 174.249 174.600 -0.057 0.000 1.309 277 S CA -0.511 57.667 58.200 -0.035 0.000 1.043 277 S CB 0.641 63.824 63.200 -0.028 0.000 0.939 277 S HN 0.506 nan 8.310 nan 0.000 0.504 278 K N 3.011 123.385 120.400 -0.043 0.000 2.349 278 K HA 0.350 4.670 4.320 0.000 0.000 0.288 278 K C -0.853 175.714 176.600 -0.056 0.000 1.058 278 K CA -0.422 55.838 56.287 -0.046 0.000 0.953 278 K CB 0.851 33.335 32.500 -0.027 0.000 0.997 278 K HN 0.373 nan 8.250 nan 0.000 0.477 279 V N 5.096 124.969 119.914 -0.069 0.000 2.547 279 V HA 0.519 4.639 4.120 0.000 0.000 0.299 279 V C 0.136 176.185 176.094 -0.075 0.000 1.040 279 V CA -0.842 61.410 62.300 -0.080 0.000 0.913 279 V CB 1.389 33.155 31.823 -0.094 0.000 0.992 279 V HN 0.683 nan 8.190 nan 0.000 0.449 280 I N 2.171 122.690 120.570 -0.085 0.000 3.095 280 I HA 0.457 4.627 4.170 0.000 0.000 0.310 280 I C -0.548 175.500 176.117 -0.114 0.000 1.196 280 I CA -1.033 60.217 61.300 -0.084 0.000 0.985 280 I CB 2.972 40.939 38.000 -0.054 0.000 1.250 280 I HN 0.530 nan 8.210 nan 0.000 0.446 281 K N 2.072 122.408 120.400 -0.107 0.000 2.267 281 K HA 0.593 4.913 4.320 0.000 0.000 0.282 281 K C -0.573 175.916 176.600 -0.186 0.000 1.078 281 K CA -0.153 56.059 56.287 -0.126 0.000 0.903 281 K CB 1.084 33.532 32.500 -0.086 0.000 1.111 281 K HN 0.776 nan 8.250 nan 0.000 0.475 282 G N 1.487 110.067 108.800 -0.366 0.000 2.719 282 G HA2 0.198 4.158 3.960 0.000 0.000 0.298 282 G HA3 0.198 4.158 3.960 0.000 0.000 0.298 282 G C -1.016 173.445 174.900 -0.732 0.000 1.433 282 G CA -0.769 43.788 45.100 -0.906 0.000 1.034 282 G HN 0.543 nan 8.290 nan 0.000 0.517 283 S N 1.965 117.306 115.700 -0.598 0.000 2.481 283 S HA 0.543 5.013 4.470 0.000 0.000 0.276 283 S C -0.068 174.410 174.600 -0.202 0.000 1.247 283 S CA -0.488 57.589 58.200 -0.205 0.000 1.053 283 S CB 0.691 63.899 63.200 0.013 0.000 0.925 283 S HN 0.470 nan 8.310 nan 0.000 0.491 284 L N 5.140 126.313 121.223 -0.084 0.000 2.442 284 L HA 0.398 4.739 4.340 0.000 0.000 0.261 284 L C -2.470 174.430 176.870 0.051 0.000 1.000 284 L CA -1.370 53.434 54.840 -0.059 0.000 0.882 284 L CB 1.910 43.850 42.059 -0.198 0.000 1.207 284 L HN 0.644 nan 8.230 nan 0.000 0.443 285 P HA 0.303 nan 4.420 nan 0.000 0.212 285 P C -0.132 177.217 177.300 0.083 0.000 1.860 285 P CA -0.485 62.654 63.100 0.064 0.000 1.135 285 P CB 0.473 32.206 31.700 0.054 0.000 1.801 286 L N 2.769 124.037 121.223 0.075 0.000 2.640 286 L HA 0.022 4.362 4.340 0.000 0.000 0.280 286 L C 0.346 177.276 176.870 0.100 0.000 1.229 286 L CA 0.822 55.728 54.840 0.109 0.000 0.919 286 L CB -0.027 42.070 42.059 0.063 0.000 1.168 286 L HN 0.294 nan 8.230 nan 0.000 0.496 287 I N 3.907 124.579 120.570 0.170 0.000 2.439 287 I HA 0.516 4.687 4.170 0.000 0.000 0.283 287 I C 0.666 176.892 176.117 0.182 0.000 1.023 287 I CA -0.298 61.065 61.300 0.104 0.000 1.100 287 I CB 1.426 39.334 38.000 -0.153 0.000 1.238 287 I HN 0.834 nan 8.210 nan 0.000 0.445 288 G N 5.267 114.128 108.800 0.102 0.000 2.499 288 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 288 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 288 G C -0.605 174.339 174.900 0.074 0.000 1.251 288 G CA -0.323 44.831 45.100 0.089 0.000 0.917 288 G HN 0.728 nan 8.290 nan 0.000 0.580 289 E N -0.181 120.054 120.200 0.058 0.000 2.275 289 E HA 0.640 4.991 4.350 0.000 0.000 0.270 289 E C -0.082 176.530 176.600 0.020 0.000 0.882 289 E CA -0.258 56.165 56.400 0.037 0.000 0.758 289 E CB 1.489 31.204 29.700 0.026 0.000 1.195 289 E HN 1.344 nan 8.360 nan 0.000 0.419 290 A N 3.244 126.070 122.820 0.010 0.000 2.386 290 A HA 0.366 4.686 4.320 0.000 0.000 0.308 290 A C 0.164 177.745 177.584 -0.006 0.000 1.128 290 A CA -0.570 51.459 52.037 -0.014 0.000 0.789 290 A CB 1.254 20.228 19.000 -0.043 0.000 1.325 290 A HN 0.762 nan 8.150 nan 0.000 0.437 291 D N -0.640 119.751 120.400 -0.015 0.000 2.264 291 D HA 0.029 4.669 4.640 0.000 0.000 0.208 291 D C 0.273 176.577 176.300 0.005 0.000 0.966 291 D CA 1.651 55.649 54.000 -0.005 0.000 0.864 291 D CB 0.139 40.932 40.800 -0.011 0.000 0.933 291 D HN 0.570 nan 8.370 nan 0.000 0.499 292 c N -0.052 118.548 118.600 0.001 0.000 3.279 292 c HA 0.479 5.049 4.570 0.000 0.000 0.386 292 c C -1.903 172.196 174.090 0.015 0.000 1.081 292 c CA -0.980 55.358 56.329 0.016 0.000 1.192 292 c CB -0.021 42.501 42.510 0.020 0.000 1.552 292 c HN 0.040 nan 8.230 nan 0.000 0.559 293 L N 4.681 125.932 121.223 0.047 0.000 2.325 293 L HA 0.507 4.847 4.340 0.000 0.000 0.281 293 L C -0.418 176.509 176.870 0.095 0.000 1.004 293 L CA -0.248 54.638 54.840 0.076 0.000 0.823 293 L CB 1.315 43.461 42.059 0.145 0.000 1.236 293 L HN 0.802 nan 8.230 nan 0.000 0.415 294 H N 2.022 121.064 119.070 -0.047 0.000 2.476 294 H HA 0.183 4.739 4.556 0.000 0.000 0.328 294 H C 0.718 176.050 175.328 0.007 0.000 1.073 294 H CA -0.251 55.765 56.048 -0.053 0.000 1.229 294 H CB 1.443 31.145 29.762 -0.100 0.000 1.432 294 H HN 0.620 nan 8.280 nan 0.000 0.477 295 E N 3.116 123.149 120.200 -0.278 0.000 2.147 295 E HA -0.250 4.100 4.350 0.000 0.000 0.199 295 E C 0.850 177.469 176.600 0.031 0.000 1.005 295 E CA 1.567 57.919 56.400 -0.080 0.000 0.810 295 E CB 0.324 29.898 29.700 -0.209 0.000 0.736 295 E HN 0.641 nan 8.360 nan 0.000 0.460 296 K N -0.526 119.856 120.400 -0.030 0.000 2.253 296 K HA 0.042 4.362 4.320 0.000 0.000 0.225 296 K C 2.031 178.562 176.600 -0.116 0.000 1.037 296 K CA 0.333 56.576 56.287 -0.073 0.000 0.928 296 K CB -0.531 31.792 32.500 -0.294 0.000 1.057 296 K HN 0.084 nan 8.250 nan 0.000 0.462 297 Y N 1.769 122.127 120.300 0.097 0.000 2.446 297 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 297 Y C 1.652 177.355 175.900 -0.327 0.000 1.159 297 Y CA 0.757 58.749 58.100 -0.181 0.000 1.297 297 Y CB -0.589 37.646 38.460 -0.374 0.000 0.974 297 Y HN 0.532 nan 8.280 nan 0.000 0.557 298 G N -0.082 108.515 108.800 -0.339 0.000 2.514 298 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 298 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 298 G C 0.447 174.952 174.900 -0.658 0.000 1.150 298 G CA -0.530 43.901 45.100 -1.116 0.000 0.959 298 G HN 0.743 nan 8.290 nan 0.000 0.556 299 G N -0.228 108.181 108.800 -0.650 0.000 2.313 299 G HA2 0.605 4.565 3.960 0.000 0.000 0.250 299 G HA3 0.605 4.565 3.960 0.000 0.000 0.250 299 G C -0.466 174.278 174.900 -0.260 0.000 1.281 299 G CA 1.090 45.988 45.100 -0.337 0.000 0.917 299 G HN 1.753 nan 8.290 nan 0.000 0.501 300 L N 1.951 123.075 121.223 -0.165 0.000 2.545 300 L HA 0.588 4.928 4.340 0.000 0.000 0.258 300 L C -1.556 175.257 176.870 -0.096 0.000 0.942 300 L CA -0.969 53.783 54.840 -0.146 0.000 0.855 300 L CB 2.426 44.385 42.059 -0.167 0.000 1.374 300 L HN 0.658 nan 8.230 nan 0.000 0.411 301 N N 2.116 120.762 118.700 -0.090 0.000 2.240 301 N HA 0.352 5.092 4.740 0.000 0.000 0.302 301 N C -1.333 174.144 175.510 -0.055 0.000 1.106 301 N CA -0.891 52.124 53.050 -0.058 0.000 0.778 301 N CB 1.837 40.295 38.487 -0.048 0.000 1.431 301 N HN 0.623 nan 8.380 nan 0.000 0.479 302 K N 0.598 120.977 120.400 -0.035 0.000 2.338 302 K HA 0.081 4.401 4.320 0.000 0.000 0.290 302 K C 0.286 176.863 176.600 -0.038 0.000 1.069 302 K CA -0.038 56.231 56.287 -0.029 0.000 0.941 302 K CB 0.393 32.885 32.500 -0.013 0.000 1.023 302 K HN 0.692 nan 8.250 nan 0.000 0.477 303 S N 4.219 119.891 115.700 -0.046 0.000 2.431 303 S HA 0.120 4.590 4.470 0.000 0.000 0.210 303 S C 0.077 174.641 174.600 -0.061 0.000 1.013 303 S CA 0.341 58.510 58.200 -0.051 0.000 0.920 303 S CB 0.270 63.438 63.200 -0.054 0.000 0.882 303 S HN 0.573 nan 8.310 nan 0.000 0.567 304 K N 1.283 121.644 120.400 -0.066 0.000 2.221 304 K HA 0.386 4.706 4.320 0.000 0.000 0.243 304 K C -2.082 174.428 176.600 -0.150 0.000 0.968 304 K CA -2.207 54.016 56.287 -0.106 0.000 0.846 304 K CB 1.206 33.653 32.500 -0.087 0.000 1.141 304 K HN 0.133 nan 8.250 nan 0.000 0.434 305 P HA -0.149 nan 4.420 nan 0.000 0.218 305 P C -0.303 176.729 177.300 -0.447 0.000 1.149 305 P CA 1.525 64.321 63.100 -0.506 0.000 0.817 305 P CB 0.174 31.308 31.700 -0.943 0.000 0.785 306 Y N -1.196 119.113 120.300 0.015 0.000 2.630 306 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 306 Y C 0.209 176.142 175.900 0.056 0.000 1.051 306 Y CA -1.676 56.420 58.100 -0.008 0.000 1.121 306 Y CB 1.265 39.662 38.460 -0.106 0.000 1.299 306 Y HN -0.149 nan 8.280 nan 0.000 0.498 307 Y N -1.477 118.900 120.300 0.129 0.000 2.553 307 Y HA 0.805 5.355 4.550 0.000 0.000 0.347 307 Y C -0.911 174.975 175.900 -0.025 0.000 1.019 307 Y CA -1.386 56.729 58.100 0.026 0.000 1.032 307 Y CB 1.389 39.851 38.460 0.004 0.000 1.284 307 Y HN 0.605 nan 8.280 nan 0.000 0.466 308 T N -0.242 114.370 114.554 0.097 0.000 2.918 308 T HA 0.927 5.277 4.350 0.000 0.000 0.286 308 T C 0.218 175.109 174.700 0.319 0.000 1.026 308 T CA -0.136 61.971 62.100 0.012 0.000 1.031 308 T CB 1.351 70.193 68.868 -0.044 0.000 1.046 308 T HN 2.008 nan 8.240 nan 0.000 0.479 309 G N 1.122 110.192 108.800 0.450 0.000 2.247 309 G HA2 0.117 4.077 3.960 0.000 0.000 0.229 309 G HA3 0.117 4.077 3.960 0.000 0.000 0.229 309 G C -1.597 173.739 174.900 0.727 0.000 1.345 309 G CA -0.985 44.456 45.100 0.568 0.000 1.100 309 G HN 0.862 nan 8.290 nan 0.000 0.473 310 E N 0.731 121.306 120.200 0.626 0.000 2.259 310 E HA 0.419 4.769 4.350 0.000 0.000 0.281 310 E C -0.138 176.670 176.600 0.347 0.000 1.037 310 E CA -0.339 56.265 56.400 0.341 0.000 0.854 310 E CB 1.003 30.760 29.700 0.094 0.000 1.051 310 E HN 0.542 nan 8.360 nan 0.000 0.409 311 H N 2.074 121.062 119.070 -0.138 0.000 2.707 311 H HA 0.453 5.009 4.556 0.000 0.000 0.359 311 H C -0.736 174.528 175.328 -0.107 0.000 1.113 311 H CA 0.331 56.160 56.048 -0.365 0.000 1.422 311 H CB 0.675 29.809 29.762 -1.047 0.000 1.443 311 H HN 0.560 nan 8.280 nan 0.000 0.591 312 A N 3.169 125.567 122.820 -0.703 0.000 2.566 312 A HA 0.335 4.655 4.320 0.000 0.000 0.290 312 A C -1.120 176.093 177.584 -0.620 0.000 1.071 312 A CA -1.078 50.619 52.037 -0.567 0.000 0.658 312 A CB 0.851 19.507 19.000 -0.572 0.000 1.285 312 A HN 0.710 nan 8.150 nan 0.000 0.427 313 K N 0.248 120.422 120.400 -0.377 0.000 2.451 313 K HA 0.455 4.775 4.320 0.000 0.000 0.280 313 K C -0.028 176.397 176.600 -0.292 0.000 1.020 313 K CA 0.924 57.064 56.287 -0.246 0.000 1.008 313 K CB 0.730 33.142 32.500 -0.147 0.000 0.917 313 K HN 1.057 nan 8.250 nan 0.000 0.478 314 A N 3.681 126.409 122.820 -0.154 0.000 2.455 314 A HA 0.633 4.953 4.320 0.000 0.000 0.300 314 A C -0.756 176.836 177.584 0.012 0.000 1.040 314 A CA -0.954 51.048 52.037 -0.058 0.000 0.697 314 A CB 0.716 19.757 19.000 0.068 0.000 1.265 314 A HN 0.782 nan 8.150 nan 0.000 0.407 315 I N -0.271 120.314 120.570 0.024 0.000 2.646 315 I HA 0.970 5.140 4.170 0.000 0.000 0.299 315 I C 0.535 176.676 176.117 0.040 0.000 1.036 315 I CA -0.090 61.227 61.300 0.029 0.000 1.074 315 I CB 2.089 40.096 38.000 0.012 0.000 1.258 315 I HN 1.628 nan 8.210 nan 0.000 0.430 316 G N 4.131 112.954 108.800 0.038 0.000 2.637 316 G HA2 -0.208 3.752 3.960 0.000 0.000 0.211 316 G HA3 -0.208 3.752 3.960 0.000 0.000 0.211 316 G C -0.845 174.079 174.900 0.041 0.000 1.213 316 G CA -0.018 45.103 45.100 0.035 0.000 1.207 316 G HN 0.902 nan 8.290 nan 0.000 0.559 317 N N 1.288 120.011 118.700 0.038 0.000 2.898 317 N HA 0.511 5.251 4.740 0.000 0.000 0.245 317 N C -0.753 174.787 175.510 0.051 0.000 1.185 317 N CA 0.015 53.089 53.050 0.040 0.000 0.879 317 N CB -0.075 38.426 38.487 0.025 0.000 1.157 317 N HN 0.688 nan 8.380 nan 0.000 0.503 318 c N 3.120 121.769 118.600 0.083 0.000 2.376 318 c HA 0.598 5.168 4.570 0.000 0.000 0.335 318 c C -1.781 172.409 174.090 0.166 0.000 1.229 318 c CA -1.121 55.279 56.329 0.119 0.000 1.867 318 c CB 1.579 44.184 42.510 0.158 0.000 2.319 318 c HN 0.546 nan 8.230 nan 0.000 0.515 319 P HA 0.213 nan 4.420 nan 0.000 0.269 319 P C -0.826 176.739 177.300 0.442 0.000 1.209 319 P CA 0.241 63.508 63.100 0.280 0.000 0.776 319 P CB 0.522 32.407 31.700 0.309 0.000 0.876 320 I N 2.155 122.937 120.570 0.353 0.000 2.441 320 I HA 0.121 4.292 4.170 0.000 0.000 0.287 320 I C 0.975 177.133 176.117 0.068 0.000 1.049 320 I CA -0.557 60.925 61.300 0.304 0.000 1.381 320 I CB 0.225 38.403 38.000 0.296 0.000 1.409 320 I HN 0.438 nan 8.210 nan 0.000 0.523 321 W N 7.517 128.643 121.300 -0.290 0.000 2.148 321 W HA 0.367 5.027 4.660 0.000 0.000 0.347 321 W C -0.841 175.472 176.519 -0.344 0.000 1.288 321 W CA 0.240 57.152 57.345 -0.721 0.000 1.252 321 W CB 0.467 29.806 29.460 -0.202 0.000 1.156 321 W HN 0.156 nan 8.180 nan 0.000 0.580 322 V N 7.120 126.178 119.914 -1.428 0.000 2.932 322 V HA 0.084 4.205 4.120 0.000 0.000 0.307 322 V C 0.902 176.032 176.094 -1.607 0.000 1.147 322 V CA -1.088 60.480 62.300 -1.219 0.000 0.951 322 V CB 2.058 33.473 31.823 -0.680 0.000 1.031 322 V HN 0.711 nan 8.190 nan 0.000 0.426 323 K N 0.994 120.666 120.400 -1.212 0.000 2.034 323 K HA -0.111 4.209 4.320 0.000 0.000 0.214 323 K C 0.739 177.083 176.600 -0.427 0.000 1.051 323 K CA 2.040 57.879 56.287 -0.747 0.000 0.931 323 K CB 0.039 32.329 32.500 -0.349 0.000 0.715 323 K HN 0.695 nan 8.250 nan 0.000 0.446 324 T N -0.073 114.270 114.554 -0.352 0.000 2.894 324 T HA 0.260 4.610 4.350 0.000 0.000 0.309 324 T C -3.000 171.599 174.700 -0.169 0.000 1.208 324 T CA -1.910 60.075 62.100 -0.192 0.000 1.016 324 T CB 2.046 70.838 68.868 -0.127 0.000 1.192 324 T HN -0.165 nan 8.240 nan 0.000 0.491 325 P HA 0.212 nan 4.420 nan 0.000 0.261 325 P C -0.751 176.517 177.300 -0.054 0.000 1.203 325 P CA 0.038 63.099 63.100 -0.065 0.000 0.767 325 P CB 0.155 31.835 31.700 -0.033 0.000 0.785 326 L N 4.281 125.480 121.223 -0.040 0.000 2.331 326 L HA 0.500 4.840 4.340 0.000 0.000 0.275 326 L C 0.756 177.634 176.870 0.013 0.000 1.022 326 L CA -0.721 54.106 54.840 -0.022 0.000 0.812 326 L CB 1.475 43.514 42.059 -0.034 0.000 1.257 326 L HN 0.274 nan 8.230 nan 0.000 0.435 327 K N 2.337 122.740 120.400 0.006 0.000 2.464 327 K HA 0.532 4.852 4.320 0.000 0.000 0.253 327 K C -1.563 175.037 176.600 0.001 0.000 0.933 327 K CA -0.719 55.568 56.287 0.001 0.000 0.801 327 K CB 2.870 35.367 32.500 -0.006 0.000 1.271 327 K HN 0.209 nan 8.250 nan 0.000 0.430 328 L N 2.297 123.515 121.223 -0.007 0.000 2.282 328 L HA 0.548 4.888 4.340 0.000 0.000 0.288 328 L C -0.578 176.278 176.870 -0.023 0.000 1.033 328 L CA -0.144 54.691 54.840 -0.007 0.000 0.807 328 L CB 1.291 43.347 42.059 -0.005 0.000 1.209 328 L HN 0.809 nan 8.230 nan 0.000 0.423 329 A N 3.862 126.673 122.820 -0.014 0.000 2.522 329 A HA 0.222 4.542 4.320 0.000 0.000 0.256 329 A C 0.160 177.730 177.584 -0.024 0.000 1.086 329 A CA 0.166 52.194 52.037 -0.016 0.000 0.763 329 A CB -0.542 18.458 19.000 -0.000 0.000 1.024 329 A HN 0.776 nan 8.150 nan 0.000 0.502 330 N N 1.862 120.539 118.700 -0.039 0.000 2.813 330 N HA 0.504 5.244 4.740 0.000 0.000 0.282 330 N C -0.046 175.448 175.510 -0.027 0.000 1.748 330 N CA 0.666 53.695 53.050 -0.036 0.000 0.860 330 N CB 0.442 38.898 38.487 -0.051 0.000 1.204 330 N HN 0.983 nan 8.380 nan 0.000 0.490 331 G N -0.662 108.133 108.800 -0.008 0.000 2.392 331 G HA2 0.331 4.291 3.960 0.000 0.000 0.260 331 G HA3 0.331 4.291 3.960 0.000 0.000 0.260 331 G C -1.355 173.555 174.900 0.016 0.000 1.226 331 G CA -0.093 45.012 45.100 0.008 0.000 0.913 331 G HN 0.433 nan 8.290 nan 0.000 0.483 332 T N -1.692 112.879 114.554 0.029 0.000 2.916 332 T HA 0.700 5.050 4.350 0.000 0.000 0.292 332 T C -0.126 174.601 174.700 0.046 0.000 1.064 332 T CA -0.485 61.630 62.100 0.026 0.000 1.011 332 T CB 2.266 71.141 68.868 0.011 0.000 1.152 332 T HN 0.689 nan 8.240 nan 0.000 0.510 333 K N 0.723 121.147 120.400 0.039 0.000 2.469 333 K HA 0.048 4.368 4.320 0.000 0.000 0.274 333 K C -0.494 176.154 176.600 0.081 0.000 0.983 333 K CA -0.496 55.829 56.287 0.065 0.000 0.974 333 K CB 0.092 32.618 32.500 0.043 0.000 0.913 333 K HN 0.713 nan 8.250 nan 0.000 0.493 334 Y N 3.748 124.056 120.300 0.013 0.000 2.620 334 Y HA 0.036 4.586 4.550 0.000 0.000 0.330 334 Y C -0.523 175.380 175.900 0.006 0.000 1.186 334 Y CA 0.317 58.423 58.100 0.010 0.000 1.467 334 Y CB 0.584 39.049 38.460 0.007 0.000 1.262 334 Y HN 0.434 nan 8.280 nan 0.000 0.550 335 R N 8.173 128.201 120.500 -0.787 0.000 2.476 335 R HA 0.311 4.651 4.340 0.000 0.000 0.305 335 R C -2.758 172.967 176.300 -0.957 0.000 0.965 335 R CA -2.068 53.613 56.100 -0.699 0.000 0.867 335 R CB 1.629 31.745 30.300 -0.306 0.000 1.176 335 R HN 0.549 nan 8.270 nan 0.000 0.447 336 P HA 0.059 nan 4.420 nan 0.000 0.268 336 P C -2.308 174.878 177.300 -0.191 0.000 1.204 336 P CA -0.998 61.888 63.100 -0.357 0.000 0.768 336 P CB -0.023 31.632 31.700 -0.074 0.000 0.842 337 P HA 0.106 nan 4.420 nan 0.000 0.268 337 P C -0.683 176.591 177.300 -0.043 0.000 1.208 337 P CA 0.044 63.110 63.100 -0.057 0.000 0.777 337 P CB 0.467 32.159 31.700 -0.013 0.000 0.875 338 A N 2.223 125.020 122.820 -0.039 0.000 2.303 338 A HA 0.476 4.796 4.320 0.000 0.000 0.320 338 A C 0.539 178.112 177.584 -0.018 0.000 1.192 338 A CA -0.349 51.669 52.037 -0.031 0.000 0.821 338 A CB 0.830 19.808 19.000 -0.036 0.000 1.188 338 A HN 0.393 nan 8.150 nan 0.000 0.492 339 K N 2.277 122.669 120.400 -0.013 0.000 2.536 339 K HA 0.293 4.613 4.320 0.000 0.000 0.203 339 K C -0.413 176.182 176.600 -0.009 0.000 1.063 339 K CA 0.198 56.479 56.287 -0.009 0.000 1.063 339 K CB -0.369 32.128 32.500 -0.005 0.000 0.843 339 K HN 0.642 nan 8.250 nan 0.000 0.521 340 L N 2.321 123.536 121.223 -0.012 0.000 2.697 340 L HA 0.268 4.608 4.340 0.000 0.000 0.239 340 L C -0.589 176.274 176.870 -0.011 0.000 1.430 340 L CA 0.027 54.860 54.840 -0.011 0.000 1.193 340 L CB -0.876 41.175 42.059 -0.014 0.000 1.516 340 L HN -0.038 nan 8.230 nan 0.000 0.439 341 L N 0.170 121.387 121.223 -0.009 0.000 2.409 341 L HA 0.686 5.026 4.340 0.000 0.000 0.255 341 L C -0.324 176.542 176.870 -0.007 0.000 1.027 341 L CA -0.577 54.258 54.840 -0.009 0.000 0.834 341 L CB 2.396 44.449 42.059 -0.010 0.000 1.426 341 L HN 0.065 nan 8.230 nan 0.000 0.411 342 K N 0.000 120.396 120.400 -0.006 0.000 2.780 342 K HA 0.000 4.320 4.320 0.000 0.000 0.191 342 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 342 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543