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 2z0v_1_B DATA FIRST_RESID 7 DATA SEQUENCE DDEFLDXERK IDVTNKVVAE ILSKTTEYLQ PNPAYRAKLG XLNTVSKIRG DATA SEQUENCE QVKTTGYPQT EGLLGDCXLK YGKELGEDST FGNALIEVGE SXKLXAEVKD DATA SEQUENCE SLDINVKQTF IDPLQLLQDK DLKEIGHHLK KLEGRRLDYD YKKKRVGXXX DATA SEQUENCE XEEVRQAVEK FEESKELAER SXFNFLENDV EQVSQLAVFI EAALDYHRQS DATA SEQUENCE TEILQELQSK LQXRISAASS VPRRE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.378 176.300 0.130 0.000 2.045 7 D CA 0.000 54.029 54.000 0.048 0.000 0.868 7 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 8 D N 0.750 121.219 120.400 0.116 0.000 2.202 8 D HA -0.030 4.613 4.640 0.004 0.000 0.214 8 D C 1.502 177.886 176.300 0.141 0.000 0.967 8 D CA 0.689 54.757 54.000 0.114 0.000 0.871 8 D CB 0.163 41.009 40.800 0.076 0.000 1.020 8 D HN 0.375 nan 8.370 nan 0.000 0.474 9 E N 0.737 121.018 120.200 0.135 0.000 2.065 9 E HA -0.223 4.129 4.350 0.004 0.000 0.201 9 E C 1.927 178.620 176.600 0.155 0.000 1.016 9 E CA 0.845 57.323 56.400 0.131 0.000 0.818 9 E CB -0.314 29.465 29.700 0.130 0.000 0.749 9 E HN 0.155 nan 8.360 nan 0.000 0.453 10 F N 1.625 121.605 119.950 0.050 0.000 2.052 10 F HA -0.334 4.197 4.527 0.007 0.000 0.297 10 F C 2.150 177.981 175.800 0.051 0.000 1.166 10 F CA 1.646 59.675 58.000 0.050 0.000 1.218 10 F CB -0.413 38.610 39.000 0.038 0.000 0.943 10 F HN -0.021 nan 8.300 nan 0.000 0.521 11 L N 0.034 121.448 121.223 0.318 0.000 2.151 11 L HA -0.241 4.101 4.340 0.004 0.000 0.215 11 L C 0.961 177.871 176.870 0.066 0.000 1.084 11 L CA 1.739 56.687 54.840 0.180 0.000 0.764 11 L CB -1.888 40.272 42.059 0.169 0.000 0.891 11 L HN 0.317 nan 8.230 nan 0.000 0.435 15 R N 1.917 122.401 120.500 -0.027 0.000 2.170 15 R HA -0.094 4.248 4.340 0.004 0.000 0.242 15 R C 1.798 178.095 176.300 -0.005 0.000 1.145 15 R CA 1.968 58.064 56.100 -0.007 0.000 0.984 15 R CB -0.194 30.111 30.300 0.009 0.000 0.869 15 R HN 0.014 nan 8.270 nan 0.000 0.455 16 K N 0.710 121.107 120.400 -0.005 0.000 2.076 16 K HA -0.032 4.291 4.320 0.004 0.000 0.204 16 K C 2.219 178.835 176.600 0.026 0.000 1.051 16 K CA 1.522 57.816 56.287 0.012 0.000 0.949 16 K CB -0.179 32.330 32.500 0.016 0.000 0.726 16 K HN 0.389 nan 8.250 nan 0.000 0.443 17 I N -0.741 119.832 120.570 0.004 0.000 2.439 17 I HA -0.168 4.005 4.170 0.004 0.000 0.251 17 I C 1.557 177.653 176.117 -0.035 0.000 1.139 17 I CA 1.547 62.839 61.300 -0.014 0.000 1.438 17 I CB -0.079 37.855 38.000 -0.109 0.000 1.085 17 I HN -0.042 nan 8.210 nan 0.000 0.427 18 D N 1.172 121.552 120.400 -0.033 0.000 2.117 18 D HA -0.134 4.509 4.640 0.004 0.000 0.197 18 D C 2.397 178.689 176.300 -0.014 0.000 0.987 18 D CA 1.646 55.629 54.000 -0.029 0.000 0.829 18 D CB -0.005 40.783 40.800 -0.020 0.000 0.961 18 D HN 0.358 nan 8.370 nan 0.000 0.460 19 V N 0.740 120.655 119.914 0.000 0.000 2.453 19 V HA -0.184 3.938 4.120 0.004 0.000 0.247 19 V C 2.488 178.592 176.094 0.016 0.000 1.048 19 V CA 1.655 63.960 62.300 0.008 0.000 1.049 19 V CB -0.605 31.226 31.823 0.013 0.000 0.672 19 V HN 0.201 nan 8.190 nan 0.000 0.457 20 T N -0.018 114.556 114.554 0.034 0.000 2.720 20 T HA -0.242 4.110 4.350 0.004 0.000 0.268 20 T C 1.752 176.467 174.700 0.025 0.000 1.037 20 T CA 2.099 64.238 62.100 0.064 0.000 1.144 20 T CB -0.475 68.487 68.868 0.155 0.000 0.864 20 T HN 0.568 nan 8.240 nan 0.000 0.444 21 N N 0.370 119.063 118.700 -0.011 0.000 2.084 21 N HA -0.093 4.650 4.740 0.004 0.000 0.190 21 N C 1.983 177.480 175.510 -0.023 0.000 1.030 21 N CA 0.967 53.997 53.050 -0.033 0.000 0.849 21 N CB -0.032 38.422 38.487 -0.055 0.000 1.012 21 N HN 0.390 nan 8.380 nan 0.000 0.423 22 K N 0.560 120.951 120.400 -0.015 0.000 2.103 22 K HA -0.140 4.183 4.320 0.004 0.000 0.207 22 K C 2.099 178.695 176.600 -0.007 0.000 1.048 22 K CA 1.371 57.651 56.287 -0.011 0.000 0.930 22 K CB -0.143 32.353 32.500 -0.006 0.000 0.716 22 K HN 0.163 nan 8.250 nan 0.000 0.444 23 V N -0.490 119.424 119.914 0.001 0.000 2.323 23 V HA -0.186 3.936 4.120 0.004 0.000 0.244 23 V C 2.260 178.351 176.094 -0.006 0.000 1.041 23 V CA 1.306 63.609 62.300 0.004 0.000 1.025 23 V CB -0.925 30.908 31.823 0.016 0.000 0.656 23 V HN -0.011 nan 8.190 nan 0.000 0.451 24 V N 1.112 121.018 119.914 -0.014 0.000 2.252 24 V HA -0.308 3.814 4.120 0.004 0.000 0.249 24 V C 3.016 179.079 176.094 -0.052 0.000 1.056 24 V CA 2.584 64.859 62.300 -0.041 0.000 1.022 24 V CB -1.405 30.392 31.823 -0.043 0.000 0.641 24 V HN 0.607 nan 8.190 nan 0.000 0.445 25 A N -0.536 122.260 122.820 -0.039 0.000 1.851 25 A HA -0.233 4.090 4.320 0.004 0.000 0.216 25 A C 2.203 179.771 177.584 -0.027 0.000 1.195 25 A CA 1.872 53.886 52.037 -0.037 0.000 0.622 25 A CB -0.563 18.419 19.000 -0.030 0.000 0.831 25 A HN 0.544 nan 8.150 nan 0.000 0.444 26 E N -0.058 120.132 120.200 -0.017 0.000 2.049 26 E HA -0.200 4.152 4.350 0.004 0.000 0.198 26 E C 2.028 178.626 176.600 -0.004 0.000 1.007 26 E CA 1.389 57.785 56.400 -0.006 0.000 0.809 26 E CB -0.535 29.165 29.700 -0.000 0.000 0.749 26 E HN 0.719 nan 8.360 nan 0.000 0.450 27 I N 0.959 121.526 120.570 -0.006 0.000 2.264 27 I HA -0.285 3.888 4.170 0.004 0.000 0.248 27 I C 2.492 178.602 176.117 -0.012 0.000 1.111 27 I CA 0.787 62.089 61.300 0.003 0.000 1.382 27 I CB -0.252 37.761 38.000 0.021 0.000 1.060 27 I HN 0.069 nan 8.210 nan 0.000 0.418 28 L N 0.220 121.417 121.223 -0.045 0.000 1.976 28 L HA -0.235 4.107 4.340 0.004 0.000 0.209 28 L C 2.890 179.750 176.870 -0.016 0.000 1.071 28 L CA 1.995 56.801 54.840 -0.057 0.000 0.746 28 L CB -0.842 41.171 42.059 -0.077 0.000 0.890 28 L HN 0.380 nan 8.230 nan 0.000 0.432 29 S N -0.510 115.185 115.700 -0.008 0.000 2.348 29 S HA -0.175 4.297 4.470 0.004 0.000 0.221 29 S C 2.074 176.692 174.600 0.031 0.000 1.033 29 S CA 0.710 58.915 58.200 0.008 0.000 1.010 29 S CB -0.301 62.901 63.200 0.004 0.000 0.891 29 S HN 0.192 nan 8.310 nan 0.000 0.442 30 K N 1.207 121.626 120.400 0.031 0.000 2.113 30 K HA -0.046 4.277 4.320 0.004 0.000 0.208 30 K C 2.371 179.025 176.600 0.089 0.000 1.047 30 K CA 1.797 58.115 56.287 0.053 0.000 0.928 30 K CB -1.451 31.071 32.500 0.036 0.000 0.716 30 K HN 0.569 nan 8.250 nan 0.000 0.446 31 T N 0.704 115.297 114.554 0.065 0.000 2.668 31 T HA -0.087 4.266 4.350 0.004 0.000 0.262 31 T C 1.845 176.642 174.700 0.162 0.000 1.045 31 T CA 1.959 64.120 62.100 0.102 0.000 1.152 31 T CB -0.447 68.429 68.868 0.015 0.000 0.864 31 T HN 0.277 nan 8.240 nan 0.000 0.419 32 T N 2.446 117.054 114.554 0.090 0.000 2.760 32 T HA -0.157 4.195 4.350 0.004 0.000 0.269 32 T C 1.853 176.600 174.700 0.078 0.000 1.047 32 T CA 1.338 63.481 62.100 0.073 0.000 1.139 32 T CB -0.320 68.570 68.868 0.036 0.000 0.855 32 T HN 0.546 nan 8.240 nan 0.000 0.471 33 E N -0.138 120.117 120.200 0.091 0.000 2.072 33 E HA -0.089 4.263 4.350 0.004 0.000 0.190 33 E C 1.956 178.629 176.600 0.120 0.000 0.982 33 E CA 0.782 57.234 56.400 0.085 0.000 0.803 33 E CB -0.296 29.450 29.700 0.078 0.000 0.755 33 E HN 0.587 nan 8.360 nan 0.000 0.453 34 Y N 1.990 122.320 120.300 0.049 0.000 2.241 34 Y HA -0.237 4.315 4.550 0.004 0.000 0.286 34 Y C 1.757 177.688 175.900 0.052 0.000 1.166 34 Y CA 1.329 59.468 58.100 0.064 0.000 1.203 34 Y CB -0.174 38.343 38.460 0.096 0.000 0.977 34 Y HN -0.053 nan 8.280 nan 0.000 0.529 35 L N -0.692 120.485 121.223 -0.077 0.000 2.102 35 L HA -0.057 4.286 4.340 0.004 0.000 0.202 35 L C 0.653 177.466 176.870 -0.096 0.000 1.076 35 L CA 0.846 55.580 54.840 -0.177 0.000 0.761 35 L CB -0.329 41.711 42.059 -0.033 0.000 0.921 35 L HN 0.038 nan 8.230 nan 0.000 0.444 36 Q N -0.398 119.397 119.800 -0.008 0.000 2.674 36 Q HA 0.240 4.582 4.340 0.004 0.000 0.249 36 Q C -1.972 174.047 176.000 0.032 0.000 1.011 36 Q CA -1.576 54.248 55.803 0.035 0.000 0.734 36 Q CB 1.464 30.236 28.738 0.057 0.000 1.201 36 Q HN 0.025 nan 8.270 nan 0.000 0.498 37 P HA -0.138 nan 4.420 nan 0.000 0.220 37 P C 0.380 177.693 177.300 0.023 0.000 1.148 37 P CA 0.955 64.078 63.100 0.038 0.000 0.803 37 P CB 0.401 32.129 31.700 0.047 0.000 0.782 38 N N -0.371 118.343 118.700 0.023 0.000 2.430 38 N HA 0.068 4.810 4.740 0.004 0.000 0.265 38 N C -1.754 173.707 175.510 -0.083 0.000 1.100 38 N CA -2.147 50.887 53.050 -0.027 0.000 0.961 38 N CB 0.643 39.124 38.487 -0.010 0.000 1.075 38 N HN -0.131 nan 8.380 nan 0.000 0.478 39 P HA -0.088 nan 4.420 nan 0.000 0.216 39 P C 0.738 177.928 177.300 -0.184 0.000 1.150 39 P CA 1.369 64.404 63.100 -0.108 0.000 0.837 39 P CB 0.165 31.811 31.700 -0.090 0.000 0.786 40 A N -1.665 120.964 122.820 -0.319 0.000 1.978 40 A HA -0.178 4.144 4.320 0.004 0.000 0.220 40 A C 1.292 178.506 177.584 -0.617 0.000 1.170 40 A CA 1.399 53.122 52.037 -0.524 0.000 0.636 40 A CB -1.613 16.917 19.000 -0.784 0.000 0.810 40 A HN 0.297 nan 8.150 nan 0.000 0.448 41 Y N -1.577 118.556 120.300 -0.278 0.000 2.720 41 Y HA 0.330 4.882 4.550 0.004 0.000 0.277 41 Y C 0.646 176.415 175.900 -0.219 0.000 1.144 41 Y CA -0.545 57.305 58.100 -0.417 0.000 1.221 41 Y CB 0.365 38.191 38.460 -1.056 0.000 1.163 41 Y HN 0.123 nan 8.280 nan 0.000 0.537 42 R N 1.614 122.095 120.500 -0.032 0.000 2.393 42 R HA 0.668 5.010 4.340 0.004 0.000 0.315 42 R C -0.127 176.172 176.300 -0.002 0.000 0.952 42 R CA -0.594 55.506 56.100 0.001 0.000 0.842 42 R CB 0.899 31.193 30.300 -0.009 0.000 1.163 42 R HN 0.266 nan 8.270 nan 0.000 0.450 43 A N 4.021 126.852 122.820 0.018 0.000 2.577 43 A HA 0.009 4.332 4.320 0.004 0.000 0.233 43 A C -0.152 177.432 177.584 -0.000 0.000 1.076 43 A CA 0.303 52.348 52.037 0.013 0.000 0.767 43 A CB 0.195 19.208 19.000 0.022 0.000 1.017 43 A HN 0.791 nan 8.150 nan 0.000 0.511 44 K N 0.089 120.487 120.400 -0.003 0.000 2.469 44 K HA 0.032 4.354 4.320 0.004 0.000 0.274 44 K C 1.037 177.633 176.600 -0.006 0.000 0.983 44 K CA -0.164 56.118 56.287 -0.008 0.000 0.974 44 K CB 0.229 32.725 32.500 -0.007 0.000 0.913 44 K HN 0.583 nan 8.250 nan 0.000 0.493 45 L N 2.572 123.789 121.223 -0.009 0.000 2.131 45 L HA -0.052 4.290 4.340 0.004 0.000 0.210 45 L C 1.077 177.941 176.870 -0.009 0.000 1.092 45 L CA 1.729 56.563 54.840 -0.009 0.000 0.759 45 L CB -0.724 41.328 42.059 -0.012 0.000 0.903 45 L HN 0.771 nan 8.230 nan 0.000 0.435 49 N N -0.462 118.230 118.700 -0.012 0.000 2.336 49 N HA 0.104 4.846 4.740 0.004 0.000 0.189 49 N C 0.021 175.520 175.510 -0.018 0.000 1.113 49 N CA 0.182 53.221 53.050 -0.019 0.000 0.858 49 N CB 0.699 39.175 38.487 -0.018 0.000 0.970 49 N HN 0.058 nan 8.380 nan 0.000 0.471 50 T N 0.483 115.030 114.554 -0.012 0.000 2.875 50 T HA 0.254 4.607 4.350 0.004 0.000 0.284 50 T C 0.150 174.844 174.700 -0.010 0.000 0.995 50 T CA -0.320 61.774 62.100 -0.010 0.000 1.060 50 T CB 2.647 71.512 68.868 -0.005 0.000 0.967 50 T HN -0.303 nan 8.240 nan 0.000 0.476 51 V N 3.516 123.424 119.914 -0.011 0.000 2.221 51 V HA 0.241 4.363 4.120 0.004 0.000 0.258 51 V C 0.594 176.686 176.094 -0.003 0.000 1.179 51 V CA -0.392 61.902 62.300 -0.011 0.000 1.022 51 V CB 0.502 32.316 31.823 -0.015 0.000 1.228 51 V HN 0.926 nan 8.190 nan 0.000 0.487 52 S N 4.218 119.918 115.700 0.001 0.000 2.411 52 S HA 0.207 4.680 4.470 0.004 0.000 0.304 52 S C 1.321 175.926 174.600 0.009 0.000 1.098 52 S CA -0.801 57.402 58.200 0.005 0.000 1.068 52 S CB 0.192 63.396 63.200 0.007 0.000 1.032 52 S HN 0.831 nan 8.310 nan 0.000 0.511 53 K N 4.257 124.662 120.400 0.008 0.000 2.574 53 K HA 0.050 4.373 4.320 0.004 0.000 0.193 53 K C 1.008 177.616 176.600 0.012 0.000 1.035 53 K CA 1.075 57.368 56.287 0.011 0.000 0.982 53 K CB -0.556 31.950 32.500 0.009 0.000 0.795 53 K HN 0.788 nan 8.250 nan 0.000 0.491 54 I N -3.084 117.493 120.570 0.011 0.000 4.160 54 I HA 0.318 4.490 4.170 0.004 0.000 0.325 54 I C -0.695 175.429 176.117 0.012 0.000 1.455 54 I CA -0.949 60.358 61.300 0.011 0.000 1.142 54 I CB 0.472 38.477 38.000 0.009 0.000 1.262 54 I HN -0.066 nan 8.210 nan 0.000 0.483 55 R N 0.990 121.499 120.500 0.014 0.000 2.549 55 R HA 0.405 4.748 4.340 0.004 0.000 0.291 55 R C 0.351 176.663 176.300 0.019 0.000 1.164 55 R CA -0.294 55.816 56.100 0.015 0.000 0.973 55 R CB 1.952 32.260 30.300 0.014 0.000 1.210 55 R HN 0.210 nan 8.270 nan 0.000 0.422 56 G N 1.437 110.251 108.800 0.022 0.000 3.126 56 G HA2 -0.106 3.856 3.960 0.004 0.000 0.224 56 G HA3 -0.106 3.856 3.960 0.004 0.000 0.224 56 G C 0.355 175.273 174.900 0.029 0.000 1.142 56 G CA -0.061 45.056 45.100 0.028 0.000 0.759 56 G HN 0.502 nan 8.290 nan 0.000 0.550 57 Q N 0.659 120.474 119.800 0.026 0.000 2.304 57 Q HA 0.067 4.409 4.340 0.004 0.000 0.315 57 Q C 0.350 176.371 176.000 0.035 0.000 1.075 57 Q CA 0.303 56.124 55.803 0.031 0.000 0.988 57 Q CB 0.843 29.600 28.738 0.031 0.000 1.146 57 Q HN 0.089 nan 8.270 nan 0.000 0.383 58 V N 3.789 123.729 119.914 0.043 0.000 3.548 58 V HA 0.038 4.160 4.120 0.004 0.000 0.279 58 V C 0.289 176.417 176.094 0.058 0.000 1.446 58 V CA 0.576 62.902 62.300 0.044 0.000 1.023 58 V CB 0.248 32.097 31.823 0.042 0.000 0.820 58 V HN 0.785 nan 8.190 nan 0.000 0.438 59 K N 0.865 121.314 120.400 0.082 0.000 2.177 59 K HA 0.536 4.859 4.320 0.004 0.000 0.238 59 K C 0.071 176.736 176.600 0.109 0.000 1.015 59 K CA -0.311 56.053 56.287 0.128 0.000 0.922 59 K CB 0.755 33.391 32.500 0.227 0.000 1.127 59 K HN 0.129 nan 8.250 nan 0.000 0.469 60 T N -1.324 113.308 114.554 0.130 0.000 2.909 60 T HA 0.102 4.454 4.350 0.004 0.000 0.289 60 T C 0.024 174.798 174.700 0.123 0.000 1.005 60 T CA -0.770 61.395 62.100 0.109 0.000 1.084 60 T CB 0.734 69.669 68.868 0.112 0.000 0.975 60 T HN 0.496 nan 8.240 nan 0.000 0.509 61 T N 2.930 117.534 114.554 0.083 0.000 2.765 61 T HA 0.315 4.667 4.350 0.004 0.000 0.275 61 T C 1.653 176.401 174.700 0.080 0.000 1.007 61 T CA 1.342 63.482 62.100 0.067 0.000 1.175 61 T CB -0.700 68.196 68.868 0.046 0.000 0.993 61 T HN 1.437 nan 8.240 nan 0.000 0.510 62 G N 3.084 111.922 108.800 0.063 0.000 2.253 62 G HA2 -0.310 3.652 3.960 0.004 0.000 0.251 62 G HA3 -0.310 3.652 3.960 0.004 0.000 0.251 62 G C 0.114 175.048 174.900 0.058 0.000 0.998 62 G CA 0.064 45.193 45.100 0.049 0.000 0.621 62 G HN 0.849 nan 8.290 nan 0.000 0.524 63 Y N 3.471 123.731 120.300 -0.066 0.000 2.815 63 Y HA 0.376 4.928 4.550 0.004 0.000 0.346 63 Y C -1.104 174.701 175.900 -0.158 0.000 1.267 63 Y CA -1.267 56.728 58.100 -0.175 0.000 1.604 63 Y CB 0.895 39.228 38.460 -0.213 0.000 1.218 63 Y HN 0.073 nan 8.280 nan 0.000 0.527 64 P HA -0.103 nan 4.420 nan 0.000 0.239 64 P C -0.772 176.141 177.300 -0.646 0.000 1.184 64 P CA 0.868 63.705 63.100 -0.439 0.000 0.760 64 P CB 0.020 31.547 31.700 -0.289 0.000 0.884 65 Q N -2.466 116.536 119.800 -1.331 0.000 3.236 65 Q HA -0.125 4.217 4.340 0.004 0.000 0.025 65 Q C 1.335 176.933 176.000 -0.671 0.000 1.711 65 Q CA 1.186 56.369 55.803 -1.034 0.000 0.240 65 Q CB -1.510 26.971 28.738 -0.428 0.000 0.585 65 Q HN 0.346 nan 8.270 nan 0.000 0.322 66 T N -0.764 113.593 114.554 -0.328 0.000 2.624 66 T HA -0.274 4.078 4.350 0.004 0.000 0.268 66 T C 1.271 175.910 174.700 -0.102 0.000 1.041 66 T CA 2.084 64.127 62.100 -0.095 0.000 1.159 66 T CB -0.117 68.773 68.868 0.037 0.000 0.863 66 T HN 0.592 nan 8.240 nan 0.000 0.434 67 E N 1.523 121.665 120.200 -0.097 0.000 2.160 67 E HA 0.054 4.406 4.350 0.004 0.000 0.195 67 E C 2.481 179.026 176.600 -0.092 0.000 0.991 67 E CA 1.181 57.540 56.400 -0.069 0.000 0.810 67 E CB -0.946 28.724 29.700 -0.050 0.000 0.742 67 E HN 0.717 nan 8.360 nan 0.000 0.466 68 G N 0.342 109.050 108.800 -0.152 0.000 2.403 68 G HA2 -0.170 3.792 3.960 0.004 0.000 0.216 68 G HA3 -0.170 3.792 3.960 0.004 0.000 0.216 68 G C 1.493 176.318 174.900 -0.125 0.000 1.154 68 G CA 0.360 45.371 45.100 -0.148 0.000 0.784 68 G HN 0.141 nan 8.290 nan 0.000 0.538 69 L N -0.271 120.869 121.223 -0.138 0.000 2.093 69 L HA 0.040 4.382 4.340 0.004 0.000 0.208 69 L C 2.602 179.450 176.870 -0.037 0.000 1.085 69 L CA 0.344 55.136 54.840 -0.080 0.000 0.755 69 L CB -0.330 41.695 42.059 -0.057 0.000 0.904 69 L HN 0.207 nan 8.230 nan 0.000 0.435 70 L N 0.042 121.247 121.223 -0.031 0.000 2.291 70 L HA 0.004 4.346 4.340 0.004 0.000 0.214 70 L C 2.154 179.014 176.870 -0.016 0.000 1.120 70 L CA 1.674 56.511 54.840 -0.005 0.000 0.799 70 L CB -0.711 41.350 42.059 0.002 0.000 0.925 70 L HN 0.091 nan 8.230 nan 0.000 0.446 71 G N -1.406 107.371 108.800 -0.039 0.000 2.411 71 G HA2 -0.170 3.792 3.960 0.004 0.000 0.213 71 G HA3 -0.170 3.792 3.960 0.004 0.000 0.213 71 G C 1.226 176.095 174.900 -0.052 0.000 1.166 71 G CA 0.557 45.630 45.100 -0.044 0.000 0.802 71 G HN 0.359 nan 8.290 nan 0.000 0.533 72 D N 0.432 120.795 120.400 -0.061 0.000 2.104 72 D HA -0.064 4.579 4.640 0.004 0.000 0.194 72 D C 1.750 178.000 176.300 -0.082 0.000 0.994 72 D CA 0.548 54.504 54.000 -0.074 0.000 0.830 72 D CB -0.505 40.249 40.800 -0.078 0.000 0.959 72 D HN 0.184 nan 8.370 nan 0.000 0.452 76 K N 1.022 121.333 120.400 -0.149 0.000 1.973 76 K HA -0.144 4.178 4.320 0.004 0.000 0.212 76 K C 1.945 178.427 176.600 -0.198 0.000 1.047 76 K CA 2.178 58.321 56.287 -0.239 0.000 0.937 76 K CB -0.282 31.956 32.500 -0.436 0.000 0.721 76 K HN 0.244 nan 8.250 nan 0.000 0.440 77 Y N 0.058 120.324 120.300 -0.057 0.000 2.421 77 Y HA -0.102 4.451 4.550 0.004 0.000 0.292 77 Y C 2.355 178.197 175.900 -0.097 0.000 1.136 77 Y CA 0.476 58.538 58.100 -0.062 0.000 1.255 77 Y CB -0.165 38.262 38.460 -0.054 0.000 0.991 77 Y HN 0.367 nan 8.280 nan 0.000 0.552 78 G N 0.146 108.948 108.800 0.003 0.000 2.403 78 G HA2 -0.189 3.774 3.960 0.004 0.000 0.216 78 G HA3 -0.189 3.774 3.960 0.004 0.000 0.216 78 G C 1.552 176.422 174.900 -0.050 0.000 1.154 78 G CA 0.556 45.602 45.100 -0.091 0.000 0.784 78 G HN 0.304 nan 8.290 nan 0.000 0.538 79 K N 0.436 120.815 120.400 -0.035 0.000 2.025 79 K HA -0.013 4.309 4.320 0.004 0.000 0.207 79 K C 2.387 178.986 176.600 -0.002 0.000 1.049 79 K CA 1.153 57.424 56.287 -0.026 0.000 0.933 79 K CB -0.164 32.313 32.500 -0.038 0.000 0.714 79 K HN 0.330 nan 8.250 nan 0.000 0.438 80 E N 1.146 121.360 120.200 0.023 0.000 2.097 80 E HA -0.213 4.139 4.350 0.004 0.000 0.196 80 E C 1.942 178.568 176.600 0.044 0.000 1.000 80 E CA 1.049 57.479 56.400 0.051 0.000 0.804 80 E CB -0.247 29.526 29.700 0.122 0.000 0.740 80 E HN 0.247 nan 8.360 nan 0.000 0.454 81 L N 0.171 121.419 121.223 0.041 0.000 2.447 81 L HA -0.119 4.223 4.340 0.004 0.000 0.225 81 L C 1.092 177.978 176.870 0.027 0.000 1.148 81 L CA 0.673 55.534 54.840 0.035 0.000 0.808 81 L CB -0.776 41.298 42.059 0.025 0.000 0.928 81 L HN 0.256 nan 8.230 nan 0.000 0.448 82 G N -0.124 108.686 108.800 0.016 0.000 2.699 82 G HA2 -0.212 3.750 3.960 0.004 0.000 0.686 82 G HA3 -0.212 3.750 3.960 0.004 0.000 0.686 82 G C -0.002 174.903 174.900 0.008 0.000 1.301 82 G CA -0.334 44.774 45.100 0.013 0.000 0.816 82 G HN 0.314 nan 8.290 nan 0.000 0.595 83 E N -0.175 120.029 120.200 0.007 0.000 2.489 83 E HA 0.085 4.437 4.350 0.004 0.000 0.193 83 E C 0.680 177.287 176.600 0.012 0.000 1.057 83 E CA 0.513 56.916 56.400 0.005 0.000 0.866 83 E CB 0.253 29.954 29.700 0.002 0.000 0.916 83 E HN 0.461 nan 8.360 nan 0.000 0.500 84 D N 0.319 120.729 120.400 0.017 0.000 2.360 84 D HA -0.029 4.613 4.640 0.004 0.000 0.210 84 D C 0.318 176.636 176.300 0.030 0.000 1.047 84 D CA 0.333 54.345 54.000 0.020 0.000 0.854 84 D CB 0.394 41.205 40.800 0.019 0.000 0.936 84 D HN 0.006 nan 8.370 nan 0.000 0.514 85 S N -0.488 115.234 115.700 0.038 0.000 2.429 85 S HA 0.281 4.753 4.470 0.004 0.000 0.302 85 S C 1.193 175.837 174.600 0.074 0.000 1.115 85 S CA -0.582 57.655 58.200 0.062 0.000 1.095 85 S CB 1.975 65.222 63.200 0.079 0.000 0.987 85 S HN -0.166 nan 8.310 nan 0.000 0.474 86 T N 2.636 117.242 114.554 0.086 0.000 2.699 86 T HA -0.121 4.231 4.350 0.004 0.000 0.268 86 T C 1.145 175.940 174.700 0.158 0.000 1.036 86 T CA 1.733 63.890 62.100 0.095 0.000 1.147 86 T CB -0.530 68.387 68.868 0.081 0.000 0.862 86 T HN 0.661 nan 8.240 nan 0.000 0.446 87 F N 1.953 121.907 119.950 0.007 0.000 2.134 87 F HA 0.074 4.603 4.527 0.004 0.000 0.299 87 F C 2.394 178.202 175.800 0.014 0.000 1.097 87 F CA 1.017 59.022 58.000 0.009 0.000 1.264 87 F CB -1.046 37.958 39.000 0.007 0.000 1.001 87 F HN 0.166 nan 8.300 nan 0.000 0.479 88 G N 0.109 108.878 108.800 -0.051 0.000 2.422 88 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 88 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 88 G C 1.602 176.434 174.900 -0.113 0.000 1.146 88 G CA 0.876 45.881 45.100 -0.157 0.000 0.769 88 G HN 0.335 nan 8.290 nan 0.000 0.547 89 N N 1.095 119.772 118.700 -0.039 0.000 2.216 89 N HA -0.010 4.732 4.740 0.004 0.000 0.183 89 N C 2.468 177.960 175.510 -0.029 0.000 1.017 89 N CA 1.119 54.153 53.050 -0.025 0.000 0.861 89 N CB -0.378 38.110 38.487 0.002 0.000 0.986 89 N HN 0.306 nan 8.380 nan 0.000 0.428 90 A N 1.267 124.082 122.820 -0.009 0.000 1.898 90 A HA -0.002 4.320 4.320 0.004 0.000 0.216 90 A C 2.370 179.925 177.584 -0.049 0.000 1.181 90 A CA 0.709 52.752 52.037 0.011 0.000 0.620 90 A CB -0.674 18.387 19.000 0.101 0.000 0.819 90 A HN 0.174 nan 8.150 nan 0.000 0.442 91 L N -0.462 120.659 121.223 -0.170 0.000 2.012 91 L HA -0.214 4.128 4.340 0.004 0.000 0.210 91 L C 2.489 179.286 176.870 -0.123 0.000 1.073 91 L CA 1.437 56.141 54.840 -0.226 0.000 0.748 91 L CB -0.519 41.276 42.059 -0.440 0.000 0.891 91 L HN 0.384 nan 8.230 nan 0.000 0.431 92 I N -0.377 120.131 120.570 -0.103 0.000 2.264 92 I HA -0.303 3.869 4.170 0.004 0.000 0.248 92 I C 2.377 178.465 176.117 -0.049 0.000 1.111 92 I CA 1.414 62.672 61.300 -0.069 0.000 1.382 92 I CB -0.214 37.753 38.000 -0.056 0.000 1.060 92 I HN 0.344 nan 8.210 nan 0.000 0.418 93 E N -0.032 120.144 120.200 -0.039 0.000 2.107 93 E HA -0.131 4.221 4.350 0.004 0.000 0.191 93 E C 2.276 178.863 176.600 -0.023 0.000 0.982 93 E CA 0.925 57.310 56.400 -0.025 0.000 0.809 93 E CB 0.132 29.825 29.700 -0.013 0.000 0.756 93 E HN 0.275 nan 8.360 nan 0.000 0.459 94 V N 0.490 120.390 119.914 -0.024 0.000 2.548 94 V HA -0.117 4.005 4.120 0.004 0.000 0.249 94 V C 2.220 178.300 176.094 -0.023 0.000 1.055 94 V CA 1.814 64.105 62.300 -0.015 0.000 1.065 94 V CB -0.531 31.291 31.823 -0.001 0.000 0.681 94 V HN 0.379 nan 8.190 nan 0.000 0.462 95 G N -0.693 108.086 108.800 -0.036 0.000 2.403 95 G HA2 -0.175 3.787 3.960 0.004 0.000 0.216 95 G HA3 -0.175 3.787 3.960 0.004 0.000 0.216 95 G C 1.439 176.316 174.900 -0.039 0.000 1.154 95 G CA 0.586 45.662 45.100 -0.039 0.000 0.784 95 G HN 0.523 nan 8.290 nan 0.000 0.538 96 E N 0.531 120.709 120.200 -0.037 0.000 2.038 96 E HA -0.061 4.292 4.350 0.004 0.000 0.195 96 E C 1.618 178.199 176.600 -0.032 0.000 1.000 96 E CA 0.644 57.024 56.400 -0.035 0.000 0.803 96 E CB -0.059 29.623 29.700 -0.030 0.000 0.750 96 E HN 0.320 nan 8.360 nan 0.000 0.448 103 E N 0.198 120.381 120.200 -0.029 0.000 2.122 103 E HA -0.013 4.339 4.350 0.004 0.000 0.190 103 E C 1.619 178.224 176.600 0.009 0.000 0.977 103 E CA 1.243 57.632 56.400 -0.018 0.000 0.820 103 E CB 0.032 29.721 29.700 -0.019 0.000 0.770 103 E HN 0.313 nan 8.360 nan 0.000 0.462 104 V N 1.817 121.747 119.914 0.027 0.000 2.594 104 V HA -0.211 3.912 4.120 0.004 0.000 0.253 104 V C 2.241 178.432 176.094 0.162 0.000 1.069 104 V CA 1.464 63.810 62.300 0.077 0.000 1.082 104 V CB -0.295 31.553 31.823 0.042 0.000 0.680 104 V HN 0.160 nan 8.190 nan 0.000 0.469 105 K N -0.600 119.868 120.400 0.114 0.000 2.098 105 K HA -0.096 4.226 4.320 0.004 0.000 0.203 105 K C 1.864 178.439 176.600 -0.041 0.000 1.051 105 K CA 0.955 57.270 56.287 0.047 0.000 0.957 105 K CB -0.216 32.299 32.500 0.026 0.000 0.738 105 K HN 0.405 nan 8.250 nan 0.000 0.447 106 D N 0.532 120.916 120.400 -0.027 0.000 2.158 106 D HA -0.126 4.517 4.640 0.004 0.000 0.197 106 D C 1.855 178.147 176.300 -0.014 0.000 0.995 106 D CA 1.106 55.089 54.000 -0.030 0.000 0.846 106 D CB 0.020 40.803 40.800 -0.028 0.000 0.941 106 D HN 0.022 nan 8.370 nan 0.000 0.456 107 S N 0.250 115.951 115.700 0.003 0.000 2.345 107 S HA -0.102 4.370 4.470 0.004 0.000 0.219 107 S C 1.852 176.458 174.600 0.009 0.000 1.031 107 S CA 0.267 58.477 58.200 0.017 0.000 0.984 107 S CB -0.294 62.927 63.200 0.035 0.000 0.874 107 S HN 0.179 nan 8.310 nan 0.000 0.451 108 L N 2.641 123.851 121.223 -0.023 0.000 2.021 108 L HA -0.223 4.119 4.340 0.004 0.000 0.215 108 L C 1.549 178.390 176.870 -0.048 0.000 1.074 108 L CA 2.078 56.860 54.840 -0.097 0.000 0.760 108 L CB -1.073 40.722 42.059 -0.439 0.000 0.889 108 L HN 0.124 nan 8.230 nan 0.000 0.433 109 D N -0.247 120.113 120.400 -0.066 0.000 2.087 109 D HA -0.213 4.430 4.640 0.004 0.000 0.192 109 D C 2.302 178.621 176.300 0.031 0.000 0.993 109 D CA 2.225 56.215 54.000 -0.016 0.000 0.828 109 D CB -0.287 40.500 40.800 -0.021 0.000 0.968 109 D HN 0.482 nan 8.370 nan 0.000 0.448 110 I N 0.919 121.504 120.570 0.025 0.000 2.127 110 I HA -0.272 3.900 4.170 0.004 0.000 0.241 110 I C 2.021 178.174 176.117 0.060 0.000 1.075 110 I CA 0.932 62.255 61.300 0.038 0.000 1.334 110 I CB -0.362 37.655 38.000 0.028 0.000 1.040 110 I HN -0.022 nan 8.210 nan 0.000 0.405 111 N N 0.639 119.378 118.700 0.065 0.000 2.149 111 N HA -0.133 4.609 4.740 0.004 0.000 0.188 111 N C 1.809 177.405 175.510 0.143 0.000 1.019 111 N CA 1.182 54.286 53.050 0.090 0.000 0.857 111 N CB -0.326 38.208 38.487 0.080 0.000 0.997 111 N HN 0.206 nan 8.380 nan 0.000 0.426 112 V N 0.835 120.851 119.914 0.170 0.000 2.719 112 V HA -0.088 4.035 4.120 0.004 0.000 0.252 112 V C 2.310 178.537 176.094 0.222 0.000 1.065 112 V CA 0.995 63.460 62.300 0.276 0.000 1.086 112 V CB -0.238 31.791 31.823 0.343 0.000 0.700 112 V HN 0.150 nan 8.190 nan 0.000 0.467 113 K N 1.127 121.606 120.400 0.132 0.000 2.001 113 K HA -0.144 4.178 4.320 0.004 0.000 0.208 113 K C 2.104 178.740 176.600 0.060 0.000 1.048 113 K CA 1.777 58.112 56.287 0.080 0.000 0.932 113 K CB -0.405 32.128 32.500 0.054 0.000 0.715 113 K HN 0.540 nan 8.250 nan 0.000 0.437 114 Q N -1.308 118.531 119.800 0.065 0.000 2.269 114 Q HA 0.002 4.344 4.340 0.004 0.000 0.201 114 Q C 1.511 177.550 176.000 0.065 0.000 0.946 114 Q CA 1.358 57.191 55.803 0.050 0.000 0.877 114 Q CB 0.208 28.972 28.738 0.044 0.000 0.963 114 Q HN 0.236 nan 8.270 nan 0.000 0.472 115 T N -0.900 113.721 114.554 0.112 0.000 3.044 115 T HA 0.067 4.419 4.350 0.004 0.000 0.250 115 T C 0.414 175.249 174.700 0.225 0.000 1.081 115 T CA 0.247 62.433 62.100 0.143 0.000 1.040 115 T CB 0.166 69.125 68.868 0.152 0.000 0.962 115 T HN 0.266 nan 8.240 nan 0.000 0.506 116 F N -0.873 119.105 119.950 0.046 0.000 2.557 116 F HA 0.462 4.991 4.527 0.004 0.000 0.300 116 F C 1.209 176.991 175.800 -0.029 0.000 0.867 116 F CA -0.255 57.759 58.000 0.022 0.000 1.085 116 F CB 0.075 39.106 39.000 0.053 0.000 0.907 116 F HN -0.009 nan 8.300 nan 0.000 0.700 117 I N 0.951 121.397 120.570 -0.207 0.000 2.235 117 I HA -0.180 3.993 4.170 0.004 0.000 0.241 117 I C 1.709 177.701 176.117 -0.208 0.000 1.085 117 I CA 1.431 62.559 61.300 -0.287 0.000 1.378 117 I CB -0.407 37.538 38.000 -0.092 0.000 1.076 117 I HN 0.060 nan 8.210 nan 0.000 0.415 118 D N 0.847 121.187 120.400 -0.101 0.000 2.149 118 D HA -0.131 4.512 4.640 0.004 0.000 0.198 118 D C -0.518 175.729 176.300 -0.089 0.000 0.990 118 D CA 1.450 55.407 54.000 -0.073 0.000 0.839 118 D CB -1.582 39.201 40.800 -0.029 0.000 0.948 118 D HN 0.279 nan 8.370 nan 0.000 0.460 119 P HA -0.059 nan 4.420 nan 0.000 0.215 119 P C 1.842 179.062 177.300 -0.133 0.000 1.157 119 P CA 0.665 63.710 63.100 -0.092 0.000 0.863 119 P CB -0.010 31.648 31.700 -0.069 0.000 0.787 120 L N -0.929 120.145 121.223 -0.250 0.000 2.191 120 L HA -0.205 4.137 4.340 0.004 0.000 0.212 120 L C 2.528 179.309 176.870 -0.148 0.000 1.103 120 L CA 1.418 56.115 54.840 -0.238 0.000 0.769 120 L CB -0.692 41.122 42.059 -0.409 0.000 0.908 120 L HN 0.082 nan 8.230 nan 0.000 0.438 121 Q N -0.388 119.332 119.800 -0.134 0.000 2.137 121 Q HA -0.116 4.226 4.340 0.004 0.000 0.198 121 Q C 2.354 178.317 176.000 -0.062 0.000 0.960 121 Q CA 1.002 56.751 55.803 -0.089 0.000 0.847 121 Q CB 0.031 28.723 28.738 -0.077 0.000 0.915 121 Q HN 0.534 nan 8.270 nan 0.000 0.448 122 L N 0.423 121.614 121.223 -0.054 0.000 2.201 122 L HA -0.175 4.168 4.340 0.004 0.000 0.212 122 L C 2.263 179.118 176.870 -0.026 0.000 1.105 122 L CA 0.358 55.178 54.840 -0.033 0.000 0.775 122 L CB -0.256 41.789 42.059 -0.023 0.000 0.913 122 L HN 0.258 nan 8.230 nan 0.000 0.440 123 L N -0.476 120.730 121.223 -0.028 0.000 2.109 123 L HA -0.180 4.162 4.340 0.004 0.000 0.207 123 L C 2.517 179.368 176.870 -0.032 0.000 1.086 123 L CA 1.616 56.455 54.840 -0.001 0.000 0.760 123 L CB -0.328 41.742 42.059 0.018 0.000 0.910 123 L HN 0.214 nan 8.230 nan 0.000 0.437 124 Q N -0.613 119.156 119.800 -0.051 0.000 2.046 124 Q HA -0.164 4.179 4.340 0.004 0.000 0.200 124 Q C 1.284 177.244 176.000 -0.067 0.000 0.975 124 Q CA 1.644 57.407 55.803 -0.068 0.000 0.836 124 Q CB -0.120 28.579 28.738 -0.066 0.000 0.896 124 Q HN 0.547 nan 8.270 nan 0.000 0.428 125 D N -0.181 120.189 120.400 -0.050 0.000 2.363 125 D HA -0.035 4.608 4.640 0.004 0.000 0.226 125 D C 1.087 177.366 176.300 -0.034 0.000 1.020 125 D CA 0.790 54.767 54.000 -0.039 0.000 0.892 125 D CB 0.329 41.112 40.800 -0.029 0.000 0.900 125 D HN 0.031 nan 8.370 nan 0.000 0.531 126 K N 0.454 120.830 120.400 -0.041 0.000 2.557 126 K HA 0.087 4.410 4.320 0.004 0.000 0.246 126 K C 1.113 177.676 176.600 -0.061 0.000 1.206 126 K CA 0.225 56.491 56.287 -0.035 0.000 0.820 126 K CB 0.016 32.509 32.500 -0.013 0.000 1.588 126 K HN -0.284 nan 8.250 nan 0.000 0.409 127 D N 0.708 121.073 120.400 -0.059 0.000 2.092 127 D HA -0.121 4.521 4.640 0.004 0.000 0.193 127 D C 1.803 177.960 176.300 -0.238 0.000 0.994 127 D CA 1.755 55.687 54.000 -0.113 0.000 0.828 127 D CB 0.023 40.791 40.800 -0.053 0.000 0.963 127 D HN 0.096 nan 8.370 nan 0.000 0.450 128 L N 0.592 121.657 121.223 -0.263 0.000 1.970 128 L HA -0.209 4.134 4.340 0.004 0.000 0.212 128 L C 2.445 179.189 176.870 -0.210 0.000 1.071 128 L CA 1.293 55.959 54.840 -0.290 0.000 0.751 128 L CB -0.576 41.346 42.059 -0.229 0.000 0.889 128 L HN 0.005 nan 8.230 nan 0.000 0.432 129 K N 0.454 120.764 120.400 -0.149 0.000 2.074 129 K HA -0.292 4.030 4.320 0.004 0.000 0.209 129 K C 2.085 178.621 176.600 -0.106 0.000 1.048 129 K CA 2.093 58.307 56.287 -0.121 0.000 0.926 129 K CB -0.101 32.371 32.500 -0.048 0.000 0.713 129 K HN 0.334 nan 8.250 nan 0.000 0.444 130 E N 0.284 120.406 120.200 -0.129 0.000 2.051 130 E HA -0.192 4.160 4.350 0.004 0.000 0.192 130 E C 1.978 178.329 176.600 -0.414 0.000 0.991 130 E CA 1.206 57.461 56.400 -0.242 0.000 0.799 130 E CB 0.028 29.583 29.700 -0.241 0.000 0.748 130 E HN 0.271 nan 8.360 nan 0.000 0.449 131 I N 1.313 121.715 120.570 -0.280 0.000 2.208 131 I HA -0.184 3.988 4.170 0.004 0.000 0.245 131 I C 2.539 178.577 176.117 -0.131 0.000 1.097 131 I CA 1.505 62.695 61.300 -0.184 0.000 1.363 131 I CB -1.793 36.075 38.000 -0.221 0.000 1.051 131 I HN 0.287 nan 8.210 nan 0.000 0.413 132 G N 0.560 109.252 108.800 -0.180 0.000 2.514 132 G HA2 -0.268 3.694 3.960 0.004 0.000 0.217 132 G HA3 -0.268 3.694 3.960 0.004 0.000 0.217 132 G C 1.568 176.380 174.900 -0.147 0.000 1.198 132 G CA 0.745 45.734 45.100 -0.185 0.000 0.780 132 G HN 0.404 nan 8.290 nan 0.000 0.565 133 H N -0.045 118.973 119.070 -0.085 0.000 2.422 133 H HA -0.056 4.502 4.556 0.003 0.000 0.298 133 H C 2.319 177.697 175.328 0.084 0.000 1.098 133 H CA 1.480 57.512 56.048 -0.026 0.000 1.315 133 H CB -0.296 29.427 29.762 -0.066 0.000 1.382 133 H HN 0.616 nan 8.280 nan 0.000 0.523 134 H N -0.318 118.823 119.070 0.118 0.000 2.423 134 H HA -0.021 4.538 4.556 0.005 0.000 0.297 134 H C 2.236 177.620 175.328 0.094 0.000 1.075 134 H CA 0.353 56.454 56.048 0.087 0.000 1.342 134 H CB 0.408 30.204 29.762 0.056 0.000 1.395 134 H HN 0.162 nan 8.280 nan 0.000 0.530 135 L N 0.295 121.630 121.223 0.188 0.000 2.162 135 L HA -0.067 4.275 4.340 0.004 0.000 0.205 135 L C 2.540 179.494 176.870 0.139 0.000 1.086 135 L CA 0.653 55.587 54.840 0.158 0.000 0.778 135 L CB -0.058 42.046 42.059 0.075 0.000 0.928 135 L HN 0.108 nan 8.230 nan 0.000 0.446 136 K N 0.673 121.129 120.400 0.093 0.000 2.103 136 K HA -0.185 4.138 4.320 0.004 0.000 0.204 136 K C 2.162 178.832 176.600 0.117 0.000 1.052 136 K CA 1.160 57.495 56.287 0.079 0.000 0.945 136 K CB 0.116 32.629 32.500 0.021 0.000 0.722 136 K HN 0.108 nan 8.250 nan 0.000 0.443 137 K N 1.211 121.701 120.400 0.149 0.000 2.025 137 K HA -0.112 4.210 4.320 0.004 0.000 0.207 137 K C 2.247 178.935 176.600 0.147 0.000 1.049 137 K CA 0.697 57.072 56.287 0.146 0.000 0.933 137 K CB -0.184 32.412 32.500 0.161 0.000 0.714 137 K HN 0.159 nan 8.250 nan 0.000 0.438 138 L N 1.408 122.730 121.223 0.165 0.000 1.971 138 L HA -0.241 4.101 4.340 0.004 0.000 0.215 138 L C 2.092 179.090 176.870 0.213 0.000 1.072 138 L CA 1.964 56.915 54.840 0.185 0.000 0.758 138 L CB -0.507 41.673 42.059 0.201 0.000 0.889 138 L HN 0.214 nan 8.230 nan 0.000 0.433 139 E N 0.084 120.397 120.200 0.187 0.000 2.130 139 E HA -0.185 4.167 4.350 0.004 0.000 0.196 139 E C 1.924 178.606 176.600 0.137 0.000 0.998 139 E CA 1.378 57.875 56.400 0.161 0.000 0.806 139 E CB -0.659 29.120 29.700 0.133 0.000 0.738 139 E HN 0.665 nan 8.360 nan 0.000 0.459 140 G N 0.212 109.089 108.800 0.127 0.000 2.402 140 G HA2 -0.242 3.721 3.960 0.004 0.000 0.216 140 G HA3 -0.242 3.721 3.960 0.004 0.000 0.216 140 G C 1.543 176.516 174.900 0.122 0.000 1.162 140 G CA 0.364 45.529 45.100 0.109 0.000 0.777 140 G HN 0.078 nan 8.290 nan 0.000 0.539 141 R N 0.219 120.810 120.500 0.151 0.000 2.120 141 R HA 0.023 4.365 4.340 0.004 0.000 0.234 141 R C 2.404 178.802 176.300 0.163 0.000 1.123 141 R CA 0.584 56.788 56.100 0.174 0.000 0.975 141 R CB -0.559 29.872 30.300 0.218 0.000 0.866 141 R HN 0.286 nan 8.270 nan 0.000 0.446 142 R N 1.179 121.773 120.500 0.156 0.000 2.092 142 R HA -0.008 4.334 4.340 0.004 0.000 0.231 142 R C 2.173 178.454 176.300 -0.033 0.000 1.119 142 R CA 0.950 57.018 56.100 -0.054 0.000 0.970 142 R CB -0.193 30.153 30.300 0.076 0.000 0.864 142 R HN 0.217 nan 8.270 nan 0.000 0.440 143 L N 0.226 121.493 121.223 0.074 0.000 2.023 143 L HA -0.125 4.217 4.340 0.004 0.000 0.205 143 L C 1.780 178.778 176.870 0.214 0.000 1.073 143 L CA 1.517 56.445 54.840 0.146 0.000 0.745 143 L CB -0.641 41.526 42.059 0.180 0.000 0.900 143 L HN 0.058 nan 8.230 nan 0.000 0.435 144 D N -0.964 119.533 120.400 0.161 0.000 2.311 144 D HA -0.226 4.416 4.640 0.004 0.000 0.212 144 D C 1.709 178.106 176.300 0.161 0.000 0.972 144 D CA 0.977 55.067 54.000 0.149 0.000 0.887 144 D CB -0.057 40.806 40.800 0.104 0.000 0.915 144 D HN 0.302 nan 8.370 nan 0.000 0.497 145 Y N 1.083 121.367 120.300 -0.027 0.000 2.262 145 Y HA -0.021 4.529 4.550 -0.001 0.000 0.295 145 Y C 1.414 177.247 175.900 -0.111 0.000 1.121 145 Y CA 1.025 59.066 58.100 -0.098 0.000 1.144 145 Y CB -0.226 38.086 38.460 -0.247 0.000 1.043 145 Y HN -0.187 nan 8.280 nan 0.000 0.528 146 D N -0.470 119.781 120.400 -0.250 0.000 2.108 146 D HA -0.257 4.386 4.640 0.004 0.000 0.190 146 D C 1.979 178.075 176.300 -0.339 0.000 0.995 146 D CA 2.418 56.190 54.000 -0.380 0.000 0.834 146 D CB -0.749 39.831 40.800 -0.366 0.000 0.967 146 D HN 0.348 nan 8.370 nan 0.000 0.446 147 Y N 0.894 121.101 120.300 -0.154 0.000 2.151 147 Y HA -0.196 4.358 4.550 0.006 0.000 0.284 147 Y C 2.287 178.111 175.900 -0.127 0.000 1.166 147 Y CA 1.315 59.347 58.100 -0.113 0.000 1.163 147 Y CB -0.170 38.250 38.460 -0.067 0.000 0.974 147 Y HN -0.049 nan 8.280 nan 0.000 0.511 148 K N 0.352 120.760 120.400 0.014 0.000 2.116 148 K HA -0.118 4.204 4.320 0.004 0.000 0.203 148 K C 1.857 178.374 176.600 -0.138 0.000 1.052 148 K CA 1.185 57.453 56.287 -0.032 0.000 0.952 148 K CB -0.181 32.335 32.500 0.027 0.000 0.729 148 K HN 0.357 nan 8.250 nan 0.000 0.446 149 K N 1.478 121.660 120.400 -0.362 0.000 2.589 149 K HA -0.134 4.189 4.320 0.004 0.000 0.195 149 K C 0.276 176.740 176.600 -0.228 0.000 1.042 149 K CA 1.257 57.286 56.287 -0.429 0.000 0.940 149 K CB -0.103 31.860 32.500 -0.894 0.000 0.776 149 K HN -0.026 nan 8.250 nan 0.000 0.487 150 K N 2.020 122.324 120.400 -0.161 0.000 3.095 150 K HA 0.164 4.486 4.320 0.004 0.000 0.220 150 K C -0.921 175.645 176.600 -0.057 0.000 1.216 150 K CA -0.710 55.516 56.287 -0.103 0.000 1.167 150 K CB 0.386 32.827 32.500 -0.098 0.000 1.199 150 K HN 0.080 nan 8.250 nan 0.000 0.458 151 R N -0.913 119.558 120.500 -0.049 0.000 1.324 151 R HA -0.145 4.197 4.340 0.004 0.000 0.410 151 R C -0.116 176.177 176.300 -0.011 0.000 1.331 151 R CA 0.134 56.220 56.100 -0.023 0.000 1.209 151 R CB -1.997 28.292 30.300 -0.019 0.000 3.484 151 R HN 0.194 nan 8.270 nan 0.000 0.489 152 V N 0.836 120.749 119.914 -0.002 0.000 5.598 152 V HA 0.840 4.962 4.120 0.004 0.000 0.109 152 V C 1.026 177.123 176.094 0.006 0.000 0.868 152 V CA 0.608 62.911 62.300 0.004 0.000 1.370 152 V CB 0.874 32.704 31.823 0.011 0.000 2.450 152 V HN 1.029 nan 8.190 nan 0.000 0.366 159 E N 0.954 121.176 120.200 0.037 0.000 2.024 159 E HA -0.044 4.308 4.350 0.004 0.000 0.190 159 E C 1.965 178.609 176.600 0.074 0.000 0.974 159 E CA 1.287 57.716 56.400 0.048 0.000 0.810 159 E CB 0.266 29.991 29.700 0.041 0.000 0.775 159 E HN -0.068 nan 8.360 nan 0.000 0.453 160 V N 2.172 122.132 119.914 0.077 0.000 2.546 160 V HA -0.300 3.823 4.120 0.004 0.000 0.254 160 V C 2.110 178.287 176.094 0.138 0.000 1.076 160 V CA 1.725 64.099 62.300 0.123 0.000 1.087 160 V CB -0.773 31.102 31.823 0.088 0.000 0.674 160 V HN 0.210 nan 8.190 nan 0.000 0.470 161 R N 0.976 121.526 120.500 0.083 0.000 2.155 161 R HA -0.180 4.162 4.340 0.004 0.000 0.215 161 R C 2.280 178.609 176.300 0.047 0.000 1.123 161 R CA 1.720 57.855 56.100 0.059 0.000 0.882 161 R CB -0.710 29.614 30.300 0.039 0.000 0.789 161 R HN 0.711 nan 8.270 nan 0.000 0.452 162 Q N 0.656 120.479 119.800 0.038 0.000 2.594 162 Q HA 0.009 4.352 4.340 0.004 0.000 0.219 162 Q C 1.239 177.260 176.000 0.035 0.000 0.980 162 Q CA 0.979 56.799 55.803 0.028 0.000 0.962 162 Q CB 0.076 28.829 28.738 0.025 0.000 0.987 162 Q HN 0.365 nan 8.270 nan 0.000 0.553 163 A N 0.619 123.474 122.820 0.058 0.000 1.924 163 A HA 0.045 4.367 4.320 0.004 0.000 0.211 163 A C 2.158 179.717 177.584 -0.041 0.000 1.198 163 A CA 0.697 52.781 52.037 0.079 0.000 0.657 163 A CB -0.210 18.912 19.000 0.204 0.000 0.852 163 A HN 0.235 nan 8.150 nan 0.000 0.454 164 V N 0.544 120.368 119.914 -0.151 0.000 2.307 164 V HA -0.241 3.882 4.120 0.004 0.000 0.245 164 V C 2.196 178.212 176.094 -0.130 0.000 1.045 164 V CA 2.091 64.164 62.300 -0.379 0.000 1.024 164 V CB -1.276 30.371 31.823 -0.294 0.000 0.651 164 V HN 0.592 nan 8.190 nan 0.000 0.449 165 E N 0.511 120.670 120.200 -0.068 0.000 2.160 165 E HA -0.252 4.101 4.350 0.004 0.000 0.195 165 E C 2.242 178.818 176.600 -0.041 0.000 0.991 165 E CA 1.335 57.706 56.400 -0.049 0.000 0.810 165 E CB -0.223 29.460 29.700 -0.027 0.000 0.742 165 E HN 0.592 nan 8.360 nan 0.000 0.466 166 K N 0.012 120.405 120.400 -0.013 0.000 2.155 166 K HA -0.107 4.215 4.320 0.004 0.000 0.203 166 K C 1.949 178.571 176.600 0.037 0.000 1.052 166 K CA 0.762 57.057 56.287 0.013 0.000 0.948 166 K CB -0.143 32.382 32.500 0.040 0.000 0.728 166 K HN 0.070 nan 8.250 nan 0.000 0.448 167 F N 2.547 122.409 119.950 -0.148 0.000 2.146 167 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 167 F C 2.217 177.934 175.800 -0.138 0.000 1.096 167 F CA 1.544 59.447 58.000 -0.162 0.000 1.275 167 F CB -0.230 38.584 39.000 -0.309 0.000 1.008 167 F HN 0.047 nan 8.300 nan 0.000 0.480 168 E N 0.062 120.066 120.200 -0.327 0.000 2.046 168 E HA -0.181 4.172 4.350 0.004 0.000 0.190 168 E C 2.097 178.538 176.600 -0.265 0.000 0.982 168 E CA 1.339 57.507 56.400 -0.388 0.000 0.800 168 E CB -0.306 29.259 29.700 -0.225 0.000 0.756 168 E HN 0.519 nan 8.360 nan 0.000 0.449 169 E N 0.457 120.560 120.200 -0.160 0.000 2.035 169 E HA -0.225 4.127 4.350 0.004 0.000 0.204 169 E C 2.312 178.834 176.600 -0.132 0.000 1.025 169 E CA 1.727 58.056 56.400 -0.118 0.000 0.835 169 E CB -0.304 29.352 29.700 -0.073 0.000 0.764 169 E HN 0.197 nan 8.360 nan 0.000 0.457 170 S N 0.649 116.282 115.700 -0.111 0.000 2.419 170 S HA -0.164 4.308 4.470 0.004 0.000 0.235 170 S C 1.813 176.353 174.600 -0.100 0.000 1.019 170 S CA 1.086 59.242 58.200 -0.075 0.000 0.982 170 S CB -0.096 63.109 63.200 0.009 0.000 0.789 170 S HN 0.205 nan 8.310 nan 0.000 0.490 171 K N 0.882 121.133 120.400 -0.248 0.000 2.007 171 K HA -0.082 4.241 4.320 0.004 0.000 0.206 171 K C 1.992 178.540 176.600 -0.086 0.000 1.047 171 K CA 1.150 57.267 56.287 -0.283 0.000 0.937 171 K CB -0.044 32.065 32.500 -0.653 0.000 0.718 171 K HN 0.043 nan 8.250 nan 0.000 0.438 172 E N 1.121 121.242 120.200 -0.131 0.000 2.017 172 E HA -0.179 4.173 4.350 0.004 0.000 0.193 172 E C 1.802 178.372 176.600 -0.048 0.000 0.997 172 E CA 0.830 57.188 56.400 -0.070 0.000 0.804 172 E CB -0.466 29.177 29.700 -0.095 0.000 0.757 172 E HN 0.179 nan 8.360 nan 0.000 0.448 173 L N 0.329 121.485 121.223 -0.111 0.000 2.151 173 L HA -0.251 4.091 4.340 0.004 0.000 0.215 173 L C 1.909 178.664 176.870 -0.191 0.000 1.084 173 L CA 2.183 56.899 54.840 -0.208 0.000 0.764 173 L CB -0.633 41.235 42.059 -0.318 0.000 0.891 173 L HN 0.162 nan 8.230 nan 0.000 0.435 174 A N -1.575 121.229 122.820 -0.027 0.000 1.975 174 A HA -0.091 4.232 4.320 0.004 0.000 0.215 174 A C 2.150 179.793 177.584 0.099 0.000 1.170 174 A CA 1.162 53.263 52.037 0.106 0.000 0.656 174 A CB -0.356 18.809 19.000 0.276 0.000 0.821 174 A HN 0.569 nan 8.150 nan 0.000 0.449 175 E N -0.654 119.630 120.200 0.139 0.000 2.158 175 E HA -0.092 4.260 4.350 0.004 0.000 0.191 175 E C 2.150 178.820 176.600 0.117 0.000 0.982 175 E CA 0.345 56.819 56.400 0.123 0.000 0.823 175 E CB -0.006 29.789 29.700 0.158 0.000 0.766 175 E HN 0.319 nan 8.360 nan 0.000 0.468 176 R N 1.602 122.146 120.500 0.074 0.000 2.151 176 R HA -0.078 4.264 4.340 0.004 0.000 0.220 176 R C 1.589 177.980 176.300 0.151 0.000 1.120 176 R CA 1.302 57.455 56.100 0.088 0.000 0.882 176 R CB -1.053 29.264 30.300 0.029 0.000 0.806 176 R HN 0.160 nan 8.270 nan 0.000 0.440 180 N N 0.973 119.818 118.700 0.242 0.000 2.571 180 N HA 0.007 4.750 4.740 0.004 0.000 0.189 180 N C 1.037 176.611 175.510 0.108 0.000 1.154 180 N CA 1.067 54.210 53.050 0.155 0.000 0.907 180 N CB -0.191 38.405 38.487 0.182 0.000 0.977 180 N HN 0.496 nan 8.380 nan 0.000 0.449 181 F N 0.196 120.110 119.950 -0.061 0.000 2.592 181 F HA 0.287 4.816 4.527 0.003 0.000 0.280 181 F C 1.384 177.112 175.800 -0.119 0.000 1.083 181 F CA 0.048 58.008 58.000 -0.067 0.000 1.365 181 F CB 0.099 39.073 39.000 -0.042 0.000 1.100 181 F HN -0.164 nan 8.300 nan 0.000 0.633 182 L N 0.553 121.701 121.223 -0.124 0.000 2.650 182 L HA 0.079 4.421 4.340 0.004 0.000 0.235 182 L C 0.712 177.355 176.870 -0.378 0.000 1.149 182 L CA 0.643 55.333 54.840 -0.250 0.000 0.887 182 L CB -0.413 41.545 42.059 -0.167 0.000 1.021 182 L HN 0.159 nan 8.230 nan 0.000 0.441 183 E N -0.686 119.283 120.200 -0.385 0.000 2.693 183 E HA 0.053 4.405 4.350 0.004 0.000 0.214 183 E C 1.026 177.487 176.600 -0.233 0.000 0.990 183 E CA 0.040 56.237 56.400 -0.338 0.000 1.047 183 E CB 0.344 29.825 29.700 -0.364 0.000 1.039 183 E HN 0.135 nan 8.360 nan 0.000 0.475 184 N N 0.034 118.551 118.700 -0.305 0.000 2.606 184 N HA 0.012 4.754 4.740 0.004 0.000 0.208 184 N C 0.549 175.886 175.510 -0.288 0.000 1.046 184 N CA 0.747 53.624 53.050 -0.287 0.000 0.891 184 N CB 0.422 38.681 38.487 -0.381 0.000 1.344 184 N HN 0.029 nan 8.380 nan 0.000 0.437 185 D N 0.320 120.493 120.400 -0.379 0.000 3.192 185 D HA -0.308 4.335 4.640 0.004 0.000 0.543 185 D C 1.588 177.785 176.300 -0.172 0.000 1.080 185 D CA 2.192 56.031 54.000 -0.270 0.000 1.545 185 D CB -0.934 39.751 40.800 -0.192 0.000 0.300 185 D HN 0.119 nan 8.370 nan 0.000 0.628 186 V N 1.633 121.472 119.914 -0.126 0.000 2.495 186 V HA -0.328 3.794 4.120 0.004 0.000 0.260 186 V C 2.233 178.291 176.094 -0.060 0.000 1.097 186 V CA 2.825 65.080 62.300 -0.076 0.000 1.105 186 V CB -0.314 31.472 31.823 -0.062 0.000 0.678 186 V HN 0.295 nan 8.190 nan 0.000 0.469 187 E N -1.157 118.992 120.200 -0.085 0.000 2.072 187 E HA -0.254 4.099 4.350 0.004 0.000 0.191 187 E C 2.232 178.814 176.600 -0.029 0.000 0.985 187 E CA 1.403 57.771 56.400 -0.053 0.000 0.801 187 E CB -0.127 29.533 29.700 -0.067 0.000 0.750 187 E HN 0.595 nan 8.360 nan 0.000 0.452 188 Q N 0.143 119.909 119.800 -0.056 0.000 2.172 188 Q HA -0.076 4.267 4.340 0.004 0.000 0.200 188 Q C 2.182 178.200 176.000 0.030 0.000 0.964 188 Q CA 0.745 56.541 55.803 -0.013 0.000 0.855 188 Q CB -0.068 28.645 28.738 -0.042 0.000 0.918 188 Q HN 0.114 nan 8.270 nan 0.000 0.444 189 V N -0.178 119.738 119.914 0.004 0.000 2.515 189 V HA -0.202 3.921 4.120 0.004 0.000 0.250 189 V C 1.916 178.037 176.094 0.045 0.000 1.058 189 V CA 1.800 64.114 62.300 0.023 0.000 1.064 189 V CB -0.542 31.279 31.823 -0.004 0.000 0.675 189 V HN 0.276 nan 8.190 nan 0.000 0.461 190 S N -0.676 115.046 115.700 0.037 0.000 2.402 190 S HA -0.225 4.247 4.470 0.004 0.000 0.229 190 S C 1.959 176.617 174.600 0.096 0.000 1.021 190 S CA 1.269 59.499 58.200 0.049 0.000 0.974 190 S CB -0.237 62.982 63.200 0.033 0.000 0.800 190 S HN 0.542 nan 8.310 nan 0.000 0.484 191 Q N 1.628 121.504 119.800 0.126 0.000 2.020 191 Q HA 0.021 4.363 4.340 0.004 0.000 0.202 191 Q C 1.998 178.206 176.000 0.346 0.000 0.982 191 Q CA 1.413 57.356 55.803 0.234 0.000 0.838 191 Q CB -0.677 28.178 28.738 0.195 0.000 0.899 191 Q HN 0.487 nan 8.270 nan 0.000 0.423 192 L N -0.200 121.194 121.223 0.286 0.000 2.010 192 L HA -0.321 4.021 4.340 0.004 0.000 0.219 192 L C 2.374 179.301 176.870 0.094 0.000 1.077 192 L CA 1.522 56.478 54.840 0.193 0.000 0.773 192 L CB -0.973 41.163 42.059 0.128 0.000 0.892 192 L HN 0.321 nan 8.230 nan 0.000 0.436 193 A N -0.413 122.454 122.820 0.079 0.000 1.927 193 A HA -0.204 4.118 4.320 0.004 0.000 0.220 193 A C 2.321 179.929 177.584 0.040 0.000 1.185 193 A CA 2.214 54.274 52.037 0.038 0.000 0.639 193 A CB -1.017 18.005 19.000 0.037 0.000 0.820 193 A HN 0.253 nan 8.150 nan 0.000 0.451 194 V N -1.291 118.683 119.914 0.100 0.000 2.490 194 V HA -0.233 3.889 4.120 0.004 0.000 0.250 194 V C 2.230 178.385 176.094 0.102 0.000 1.061 194 V CA 2.071 64.443 62.300 0.119 0.000 1.064 194 V CB -0.911 31.031 31.823 0.199 0.000 0.670 194 V HN 0.653 nan 8.190 nan 0.000 0.461 195 F N 0.665 120.501 119.950 -0.189 0.000 2.128 195 F HA -0.089 4.440 4.527 0.004 0.000 0.295 195 F C 1.979 177.642 175.800 -0.229 0.000 1.100 195 F CA 1.321 59.070 58.000 -0.417 0.000 1.260 195 F CB -0.352 37.963 39.000 -1.142 0.000 1.009 195 F HN 0.094 nan 8.300 nan 0.000 0.476 196 I N 0.782 121.146 120.570 -0.344 0.000 2.286 196 I HA -0.219 3.953 4.170 0.004 0.000 0.248 196 I C 2.352 178.342 176.117 -0.212 0.000 1.115 196 I CA 1.435 62.525 61.300 -0.349 0.000 1.392 196 I CB -0.935 36.961 38.000 -0.173 0.000 1.065 196 I HN 0.144 nan 8.210 nan 0.000 0.418 197 E N 0.882 121.012 120.200 -0.116 0.000 2.028 197 E HA -0.157 4.195 4.350 0.004 0.000 0.191 197 E C 2.305 178.877 176.600 -0.046 0.000 0.988 197 E CA 1.623 57.992 56.400 -0.052 0.000 0.799 197 E CB -0.384 29.309 29.700 -0.010 0.000 0.755 197 E HN 0.383 nan 8.360 nan 0.000 0.447 198 A N 0.867 123.658 122.820 -0.048 0.000 1.883 198 A HA -0.123 4.199 4.320 0.004 0.000 0.217 198 A C 2.452 180.013 177.584 -0.038 0.000 1.186 198 A CA 2.343 54.374 52.037 -0.011 0.000 0.624 198 A CB -1.145 17.884 19.000 0.048 0.000 0.822 198 A HN 0.389 nan 8.150 nan 0.000 0.444 199 A N -0.533 122.180 122.820 -0.179 0.000 1.972 199 A HA -0.024 4.299 4.320 0.004 0.000 0.219 199 A C 2.143 179.787 177.584 0.101 0.000 1.169 199 A CA 1.395 53.374 52.037 -0.096 0.000 0.635 199 A CB -0.534 18.260 19.000 -0.342 0.000 0.810 199 A HN 0.491 nan 8.150 nan 0.000 0.446 200 L N -0.385 120.854 121.223 0.027 0.000 2.083 200 L HA -0.189 4.153 4.340 0.004 0.000 0.209 200 L C 1.968 178.881 176.870 0.071 0.000 1.083 200 L CA 1.569 56.445 54.840 0.060 0.000 0.752 200 L CB -0.601 41.461 42.059 0.005 0.000 0.899 200 L HN 0.425 nan 8.230 nan 0.000 0.433 201 D N -0.946 119.489 120.400 0.058 0.000 2.123 201 D HA -0.233 4.409 4.640 0.004 0.000 0.200 201 D C 1.893 178.222 176.300 0.048 0.000 0.976 201 D CA 1.109 55.136 54.000 0.046 0.000 0.831 201 D CB -0.351 40.476 40.800 0.045 0.000 0.974 201 D HN 0.311 nan 8.370 nan 0.000 0.469 202 Y N 1.963 122.228 120.300 -0.058 0.000 2.114 202 Y HA -0.290 4.262 4.550 0.004 0.000 0.282 202 Y C 2.362 178.171 175.900 -0.151 0.000 1.165 202 Y CA 1.807 59.834 58.100 -0.123 0.000 1.148 202 Y CB -0.420 37.928 38.460 -0.187 0.000 0.972 202 Y HN 0.075 nan 8.280 nan 0.000 0.504 203 H N -0.094 118.850 119.070 -0.211 0.000 2.363 203 H HA 0.006 4.565 4.556 0.004 0.000 0.301 203 H C 2.429 177.643 175.328 -0.191 0.000 1.074 203 H CA 1.697 57.576 56.048 -0.281 0.000 1.354 203 H CB -0.074 29.632 29.762 -0.095 0.000 1.397 203 H HN 0.364 nan 8.280 nan 0.000 0.516 204 R N 0.666 121.171 120.500 0.009 0.000 2.070 204 R HA -0.108 4.235 4.340 0.004 0.000 0.233 204 R C 2.490 178.760 176.300 -0.050 0.000 1.137 204 R CA 1.249 57.340 56.100 -0.016 0.000 0.945 204 R CB -0.095 30.203 30.300 -0.003 0.000 0.845 204 R HN 0.419 nan 8.270 nan 0.000 0.430 205 Q N -0.187 119.574 119.800 -0.065 0.000 2.124 205 Q HA -0.098 4.244 4.340 0.004 0.000 0.202 205 Q C 2.089 178.025 176.000 -0.106 0.000 0.977 205 Q CA 1.538 57.300 55.803 -0.068 0.000 0.850 205 Q CB 0.060 28.771 28.738 -0.045 0.000 0.901 205 Q HN 0.247 nan 8.270 nan 0.000 0.429 206 S N -0.014 115.568 115.700 -0.196 0.000 2.428 206 S HA -0.088 4.385 4.470 0.004 0.000 0.230 206 S C 1.955 176.480 174.600 -0.125 0.000 1.014 206 S CA 1.144 59.213 58.200 -0.217 0.000 0.957 206 S CB -0.121 62.823 63.200 -0.426 0.000 0.784 206 S HN 0.377 nan 8.310 nan 0.000 0.499 207 T N 1.752 116.250 114.554 -0.095 0.000 2.701 207 T HA -0.097 4.256 4.350 0.004 0.000 0.263 207 T C 1.808 176.482 174.700 -0.044 0.000 1.040 207 T CA 1.273 63.341 62.100 -0.054 0.000 1.147 207 T CB -0.279 68.567 68.868 -0.036 0.000 0.865 207 T HN 0.516 nan 8.240 nan 0.000 0.426 208 E N 0.314 120.489 120.200 -0.042 0.000 2.097 208 E HA -0.155 4.198 4.350 0.004 0.000 0.196 208 E C 2.108 178.689 176.600 -0.031 0.000 1.000 208 E CA 1.179 57.559 56.400 -0.032 0.000 0.804 208 E CB -0.227 29.455 29.700 -0.029 0.000 0.740 208 E HN 0.486 nan 8.360 nan 0.000 0.454 209 I N 0.153 120.699 120.570 -0.040 0.000 2.202 209 I HA -0.251 3.922 4.170 0.004 0.000 0.242 209 I C 2.172 178.271 176.117 -0.030 0.000 1.091 209 I CA 0.439 61.718 61.300 -0.035 0.000 1.368 209 I CB -0.071 37.904 38.000 -0.043 0.000 1.058 209 I HN 0.202 nan 8.210 nan 0.000 0.410 210 L N 0.242 121.444 121.223 -0.034 0.000 2.141 210 L HA -0.212 4.131 4.340 0.004 0.000 0.209 210 L C 2.435 179.294 176.870 -0.018 0.000 1.094 210 L CA 1.671 56.496 54.840 -0.025 0.000 0.763 210 L CB -0.935 41.107 42.059 -0.028 0.000 0.908 210 L HN 0.249 nan 8.230 nan 0.000 0.437 211 Q N -0.165 119.623 119.800 -0.020 0.000 2.079 211 Q HA -0.209 4.133 4.340 0.004 0.000 0.200 211 Q C 2.168 178.161 176.000 -0.012 0.000 0.974 211 Q CA 1.807 57.601 55.803 -0.014 0.000 0.840 211 Q CB -0.122 28.607 28.738 -0.016 0.000 0.898 211 Q HN 0.575 nan 8.270 nan 0.000 0.430 212 E N -0.709 119.483 120.200 -0.014 0.000 2.031 212 E HA -0.212 4.141 4.350 0.004 0.000 0.193 212 E C 1.886 178.481 176.600 -0.009 0.000 0.994 212 E CA 1.311 57.704 56.400 -0.012 0.000 0.800 212 E CB -0.293 29.399 29.700 -0.014 0.000 0.752 212 E HN 0.363 nan 8.360 nan 0.000 0.447 213 L N 1.471 122.688 121.223 -0.010 0.000 2.012 213 L HA -0.254 4.088 4.340 0.004 0.000 0.210 213 L C 2.554 179.423 176.870 -0.000 0.000 1.073 213 L CA 2.356 57.192 54.840 -0.005 0.000 0.748 213 L CB -0.838 41.217 42.059 -0.007 0.000 0.891 213 L HN 0.229 nan 8.230 nan 0.000 0.431 214 Q N -0.727 119.072 119.800 -0.001 0.000 2.096 214 Q HA -0.228 4.115 4.340 0.004 0.000 0.208 214 Q C 2.214 178.216 176.000 0.003 0.000 0.993 214 Q CA 2.673 58.478 55.803 0.002 0.000 0.862 214 Q CB -0.374 28.363 28.738 -0.001 0.000 0.915 214 Q HN 0.622 nan 8.270 nan 0.000 0.416 215 S N -0.051 115.649 115.700 -0.000 0.000 2.345 215 S HA -0.102 4.371 4.470 0.004 0.000 0.220 215 S C 1.623 176.224 174.600 0.002 0.000 1.031 215 S CA 1.227 59.427 58.200 0.000 0.000 0.996 215 S CB -0.178 63.020 63.200 -0.002 0.000 0.882 215 S HN 0.308 nan 8.310 nan 0.000 0.445 216 K N 1.410 121.811 120.400 0.002 0.000 2.218 216 K HA 0.032 4.354 4.320 0.004 0.000 0.205 216 K C 1.763 178.369 176.600 0.009 0.000 1.046 216 K CA 0.858 57.147 56.287 0.003 0.000 0.933 216 K CB -0.663 31.837 32.500 0.000 0.000 0.728 216 K HN 0.374 nan 8.250 nan 0.000 0.454 217 L N -0.021 121.209 121.223 0.012 0.000 2.253 217 L HA -0.013 4.330 4.340 0.004 0.000 0.205 217 L C 1.425 178.306 176.870 0.018 0.000 1.078 217 L CA 0.055 54.906 54.840 0.020 0.000 0.805 217 L CB -0.034 42.040 42.059 0.025 0.000 0.963 217 L HN 0.105 nan 8.230 nan 0.000 0.459 221 I N 1.270 121.852 120.570 0.020 0.000 2.179 221 I HA -0.277 3.895 4.170 0.004 0.000 0.242 221 I C 2.549 178.673 176.117 0.011 0.000 1.088 221 I CA 1.913 63.224 61.300 0.017 0.000 1.357 221 I CB -0.321 37.688 38.000 0.014 0.000 1.051 221 I HN 0.200 nan 8.210 nan 0.000 0.409 222 S N 0.678 116.383 115.700 0.009 0.000 2.353 222 S HA -0.257 4.216 4.470 0.004 0.000 0.222 222 S C 2.239 176.843 174.600 0.006 0.000 1.035 222 S CA 1.717 59.921 58.200 0.006 0.000 1.025 222 S CB -0.347 62.856 63.200 0.005 0.000 0.902 222 S HN 0.465 nan 8.310 nan 0.000 0.440 223 A N 1.704 124.528 122.820 0.008 0.000 1.865 223 A HA 0.095 4.418 4.320 0.004 0.000 0.217 223 A C 2.551 180.140 177.584 0.008 0.000 1.191 223 A CA 2.266 54.307 52.037 0.008 0.000 0.623 223 A CB -1.627 17.378 19.000 0.008 0.000 0.826 223 A HN 0.927 nan 8.150 nan 0.000 0.444 224 A N -0.970 121.857 122.820 0.011 0.000 1.972 224 A HA -0.045 4.277 4.320 0.004 0.000 0.219 224 A C 2.318 179.907 177.584 0.008 0.000 1.169 224 A CA 2.051 54.096 52.037 0.012 0.000 0.635 224 A CB -0.636 18.375 19.000 0.018 0.000 0.810 224 A HN 0.460 nan 8.150 nan 0.000 0.446 225 S N -0.128 115.576 115.700 0.007 0.000 2.496 225 S HA -0.035 4.437 4.470 0.004 0.000 0.224 225 S C 1.878 176.480 174.600 0.002 0.000 0.996 225 S CA 0.913 59.115 58.200 0.003 0.000 0.927 225 S CB -0.101 63.100 63.200 0.002 0.000 0.774 225 S HN 0.847 nan 8.310 nan 0.000 0.524 226 S N 0.540 116.242 115.700 0.003 0.000 2.631 226 S HA 0.211 4.683 4.470 0.004 0.000 0.217 226 S C 0.303 174.905 174.600 0.002 0.000 0.958 226 S CA -0.340 57.861 58.200 0.002 0.000 0.920 226 S CB -0.102 63.099 63.200 0.003 0.000 0.776 226 S HN 0.102 nan 8.310 nan 0.000 0.517 227 V N 2.759 122.674 119.914 0.003 0.000 2.555 227 V HA 0.457 4.579 4.120 0.004 0.000 0.302 227 V C -2.580 173.515 176.094 0.002 0.000 1.038 227 V CA -2.082 60.219 62.300 0.003 0.000 0.887 227 V CB 1.588 33.414 31.823 0.004 0.000 0.991 227 V HN 0.150 nan 8.190 nan 0.000 0.434 228 P HA 0.186 nan 4.420 nan 0.000 0.269 228 P C -0.271 177.030 177.300 0.001 0.000 1.263 228 P CA -0.351 62.749 63.100 0.000 0.000 0.813 228 P CB 0.021 31.721 31.700 0.000 0.000 0.868 229 R N 3.476 123.976 120.500 -0.000 0.000 2.502 229 R HA 0.115 4.457 4.340 0.004 0.000 0.292 229 R C -0.331 175.969 176.300 -0.000 0.000 0.998 229 R CA -0.218 55.882 56.100 0.000 0.000 1.056 229 R CB 0.381 30.679 30.300 -0.002 0.000 0.939 229 R HN 0.353 nan 8.270 nan 0.000 0.411 230 R N 2.395 122.896 120.500 0.001 0.000 2.502 230 R HA -0.061 4.281 4.340 0.004 0.000 0.292 230 R C 0.261 176.561 176.300 -0.001 0.000 0.998 230 R CA 0.384 56.485 56.100 0.001 0.000 1.056 230 R CB 0.416 30.718 30.300 0.002 0.000 0.939 230 R HN 0.713 nan 8.270 nan 0.000 0.411 231 E N 0.000 120.199 120.200 -0.001 0.000 2.725 231 E HA 0.000 4.352 4.350 0.004 0.000 0.291 231 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 231 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440