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 2ie4_1_C DATA FIRST_RESID 6 DATA SEQUENCE FTKELDQWIE QLNECKQLSE SQVKSLCEKA KEILTKESNV QEVRCPVTVC DATA SEQUENCE GDVHGQFHDL MELFRIGGKS PDTNYLFMGD YVDRGYYSVE TVTLLVALKV DATA SEQUENCE RYRERITILR GNHESRQITQ VYGFYDECLR KYGNANVWKY FTDLFDYLPL DATA SEQUENCE TALVDGQIFC LHGGLSPSID TLDHIRALDR LQEVPHEGPM CDLLWSDPDD DATA SEQUENCE RGGWGISPRG AGYTFGQDIS ETFNHANGLT LVSRAHQLVM EGYNWCHDRN DATA SEQUENCE VVTIFSAPNY CYRCGNQAAI MELDDTLKYS FLQFDPAP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.641 175.800 -0.265 0.000 0.967 6 F CA 0.000 57.873 58.000 -0.211 0.000 1.383 6 F CB 0.000 38.889 39.000 -0.185 0.000 1.145 7 T N 1.962 116.328 114.554 -0.312 0.000 2.708 7 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 7 T C 1.690 176.156 174.700 -0.390 0.000 1.037 7 T CA 2.100 63.954 62.100 -0.410 0.000 1.146 7 T CB -0.235 68.497 68.868 -0.228 0.000 0.865 7 T HN 0.230 nan 8.240 nan 0.000 0.435 8 K N 0.909 121.153 120.400 -0.261 0.000 2.160 8 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 8 K C 2.339 178.762 176.600 -0.296 0.000 1.047 8 K CA 1.224 57.384 56.287 -0.212 0.000 0.930 8 K CB -0.083 32.339 32.500 -0.131 0.000 0.720 8 K HN 0.454 nan 8.250 nan 0.000 0.450 9 E N 1.049 120.991 120.200 -0.431 0.000 2.006 9 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 9 E C 2.065 178.123 176.600 -0.903 0.000 0.993 9 E CA 0.821 56.846 56.400 -0.625 0.000 0.808 9 E CB -0.036 29.234 29.700 -0.717 0.000 0.764 9 E HN 0.179 nan 8.360 nan 0.000 0.449 10 L N 1.251 121.810 121.223 -1.106 0.000 2.034 10 L HA -0.308 4.031 4.340 -0.001 0.000 0.217 10 L C 2.198 178.827 176.870 -0.402 0.000 1.077 10 L CA 1.521 55.848 54.840 -0.856 0.000 0.769 10 L CB -0.535 41.049 42.059 -0.792 0.000 0.890 10 L HN 0.215 nan 8.230 nan 0.000 0.435 11 D N -0.914 119.278 120.400 -0.346 0.000 2.123 11 D HA -0.224 4.415 4.640 -0.001 0.000 0.196 11 D C 2.185 178.437 176.300 -0.080 0.000 0.992 11 D CA 0.959 54.855 54.000 -0.173 0.000 0.833 11 D CB -0.168 40.542 40.800 -0.149 0.000 0.954 11 D HN 0.287 nan 8.370 nan 0.000 0.455 12 Q N -0.477 119.262 119.800 -0.102 0.000 2.046 12 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 12 Q C 1.997 178.103 176.000 0.176 0.000 0.975 12 Q CA 1.025 56.841 55.803 0.022 0.000 0.836 12 Q CB -0.287 28.462 28.738 0.018 0.000 0.896 12 Q HN 0.356 nan 8.270 nan 0.000 0.428 13 W N 1.028 122.299 121.300 -0.048 0.000 2.338 13 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 13 W C 2.268 178.781 176.519 -0.009 0.000 1.212 13 W CA 0.508 57.840 57.345 -0.023 0.000 1.264 13 W CB -1.027 28.412 29.460 -0.036 0.000 1.142 13 W HN 0.165 nan 8.180 nan 0.000 0.512 14 I N -0.339 120.360 120.570 0.216 0.000 2.315 14 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 14 I C 2.368 178.545 176.117 0.100 0.000 1.117 14 I CA 1.628 63.005 61.300 0.128 0.000 1.404 14 I CB -0.646 37.394 38.000 0.067 0.000 1.071 14 I HN 0.019 nan 8.210 nan 0.000 0.419 15 E N 0.862 121.112 120.200 0.083 0.000 2.077 15 E HA -0.304 4.046 4.350 -0.001 0.000 0.193 15 E C 2.201 178.846 176.600 0.076 0.000 0.989 15 E CA 1.348 57.787 56.400 0.065 0.000 0.800 15 E CB 0.028 29.757 29.700 0.048 0.000 0.746 15 E HN 0.450 nan 8.360 nan 0.000 0.452 16 Q N 0.330 120.186 119.800 0.092 0.000 1.993 16 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 16 Q C 2.387 178.418 176.000 0.052 0.000 0.984 16 Q CA 1.580 57.424 55.803 0.070 0.000 0.837 16 Q CB -0.139 28.648 28.738 0.081 0.000 0.902 16 Q HN 0.340 nan 8.270 nan 0.000 0.423 17 L N 1.144 122.412 121.223 0.075 0.000 2.189 17 L HA -0.231 4.108 4.340 -0.001 0.000 0.214 17 L C 2.088 179.044 176.870 0.142 0.000 1.097 17 L CA 0.800 55.684 54.840 0.074 0.000 0.764 17 L CB -0.490 41.644 42.059 0.125 0.000 0.900 17 L HN 0.338 nan 8.230 nan 0.000 0.436 18 N N -0.063 118.732 118.700 0.158 0.000 2.512 18 N HA -0.131 4.609 4.740 -0.001 0.000 0.183 18 N C 1.187 176.819 175.510 0.203 0.000 1.073 18 N CA 0.826 54.009 53.050 0.222 0.000 0.911 18 N CB 0.142 38.701 38.487 0.120 0.000 0.964 18 N HN 0.508 nan 8.380 nan 0.000 0.447 19 E N -0.548 119.706 120.200 0.089 0.000 2.463 19 E HA 0.062 4.412 4.350 -0.001 0.000 0.193 19 E C 0.075 176.625 176.600 -0.083 0.000 1.041 19 E CA -0.231 56.192 56.400 0.040 0.000 0.879 19 E CB 0.124 29.837 29.700 0.022 0.000 0.997 19 E HN 0.191 nan 8.360 nan 0.000 0.478 20 C N 1.631 120.779 119.300 -0.254 0.000 4.529 20 C HA -0.173 4.286 4.460 -0.001 0.000 0.296 20 C C -0.311 174.438 174.990 -0.401 0.000 1.353 20 C CA 0.545 59.100 59.018 -0.772 0.000 2.011 20 C CB -2.049 25.117 27.740 -0.956 0.000 1.235 20 C HN 0.235 nan 8.230 nan 0.000 0.784 21 K N 1.336 121.610 120.400 -0.209 0.000 2.339 21 K HA 0.421 4.741 4.320 -0.001 0.000 0.264 21 K C 0.485 177.032 176.600 -0.087 0.000 0.986 21 K CA -0.245 55.969 56.287 -0.121 0.000 0.866 21 K CB 1.138 33.602 32.500 -0.060 0.000 1.103 21 K HN 0.738 nan 8.250 nan 0.000 0.441 22 Q N 3.064 122.817 119.800 -0.078 0.000 2.539 22 Q HA 0.034 4.374 4.340 -0.001 0.000 0.268 22 Q C -0.354 175.650 176.000 0.006 0.000 1.109 22 Q CA 0.185 55.984 55.803 -0.007 0.000 0.968 22 Q CB 0.461 29.195 28.738 -0.007 0.000 1.309 22 Q HN 0.447 nan 8.270 nan 0.000 0.497 23 L N 0.709 121.952 121.223 0.032 0.000 2.569 23 L HA 0.358 4.698 4.340 -0.001 0.000 0.247 23 L C 0.645 177.540 176.870 0.041 0.000 1.135 23 L CA -0.771 54.002 54.840 -0.111 0.000 0.812 23 L CB 1.383 43.232 42.059 -0.349 0.000 1.431 23 L HN 0.958 nan 8.230 nan 0.000 0.499 24 S N -1.630 114.034 115.700 -0.059 0.000 2.687 24 S HA 0.133 4.603 4.470 -0.001 0.000 0.283 24 S C 0.705 175.282 174.600 -0.039 0.000 1.170 24 S CA -0.508 57.732 58.200 0.067 0.000 1.008 24 S CB 1.632 64.840 63.200 0.013 0.000 1.026 24 S HN 0.701 nan 8.310 nan 0.000 0.541 25 E N 1.130 121.312 120.200 -0.031 0.000 2.070 25 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 25 E C 2.039 178.587 176.600 -0.085 0.000 1.004 25 E CA 1.662 57.955 56.400 -0.178 0.000 0.805 25 E CB -0.458 29.192 29.700 -0.084 0.000 0.744 25 E HN 0.735 nan 8.360 nan 0.000 0.451 26 S N -0.081 115.591 115.700 -0.047 0.000 2.359 26 S HA -0.306 4.164 4.470 -0.001 0.000 0.223 26 S C 1.999 176.538 174.600 -0.101 0.000 1.039 26 S CA 2.067 60.238 58.200 -0.049 0.000 1.042 26 S CB -0.291 62.905 63.200 -0.006 0.000 0.915 26 S HN 0.390 nan 8.310 nan 0.000 0.439 27 Q N -0.080 119.626 119.800 -0.157 0.000 2.050 27 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 27 Q C 2.383 178.142 176.000 -0.403 0.000 0.980 27 Q CA 1.696 57.301 55.803 -0.330 0.000 0.840 27 Q CB -0.461 27.836 28.738 -0.736 0.000 0.898 27 Q HN 0.468 nan 8.270 nan 0.000 0.424 28 V N 1.658 121.356 119.914 -0.359 0.000 2.282 28 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 28 V C 2.339 178.208 176.094 -0.375 0.000 1.057 28 V CA 1.986 64.080 62.300 -0.343 0.000 1.032 28 V CB -0.555 31.101 31.823 -0.279 0.000 0.645 28 V HN 0.345 nan 8.190 nan 0.000 0.447 29 K N -0.361 119.802 120.400 -0.395 0.000 2.103 29 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 29 K C 2.322 178.655 176.600 -0.445 0.000 1.048 29 K CA 1.875 57.709 56.287 -0.756 0.000 0.930 29 K CB -0.127 31.872 32.500 -0.836 0.000 0.716 29 K HN 0.491 nan 8.250 nan 0.000 0.444 30 S N 1.366 116.938 115.700 -0.214 0.000 2.345 30 S HA -0.069 4.401 4.470 -0.001 0.000 0.219 30 S C 1.792 176.417 174.600 0.041 0.000 1.031 30 S CA 0.619 58.790 58.200 -0.048 0.000 0.984 30 S CB -0.258 63.042 63.200 0.167 0.000 0.874 30 S HN 0.302 nan 8.310 nan 0.000 0.451 31 L N 1.061 122.362 121.223 0.130 0.000 2.051 31 L HA -0.258 4.082 4.340 -0.001 0.000 0.214 31 L C 2.228 179.091 176.870 -0.010 0.000 1.076 31 L CA 1.629 56.584 54.840 0.192 0.000 0.758 31 L CB -0.546 41.557 42.059 0.073 0.000 0.890 31 L HN 0.448 nan 8.230 nan 0.000 0.433 32 C N -0.481 118.702 119.300 -0.195 0.000 2.457 32 C HA -0.094 4.366 4.460 -0.001 0.000 0.278 32 C C 2.464 177.319 174.990 -0.225 0.000 1.309 32 C CA 0.335 59.200 59.018 -0.255 0.000 1.735 32 C CB -0.619 26.877 27.740 -0.406 0.000 1.992 32 C HN 0.534 nan 8.230 nan 0.000 0.493 33 E N 0.811 120.873 120.200 -0.230 0.000 2.072 33 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 33 E C 2.183 178.681 176.600 -0.170 0.000 0.985 33 E CA 1.013 57.283 56.400 -0.217 0.000 0.801 33 E CB -0.140 29.431 29.700 -0.214 0.000 0.750 33 E HN 0.573 nan 8.360 nan 0.000 0.452 34 K N 0.671 121.005 120.400 -0.109 0.000 2.062 34 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 34 K C 2.199 178.768 176.600 -0.052 0.000 1.051 34 K CA 0.876 57.123 56.287 -0.067 0.000 0.941 34 K CB -0.068 32.434 32.500 0.004 0.000 0.719 34 K HN 0.061 nan 8.250 nan 0.000 0.440 35 A N 1.936 124.735 122.820 -0.036 0.000 1.927 35 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 35 A C 1.898 179.435 177.584 -0.079 0.000 1.185 35 A CA 1.961 53.985 52.037 -0.022 0.000 0.639 35 A CB -0.449 18.548 19.000 -0.004 0.000 0.820 35 A HN 0.339 nan 8.150 nan 0.000 0.451 36 K N -0.559 119.720 120.400 -0.201 0.000 2.026 36 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 36 K C 2.001 178.451 176.600 -0.249 0.000 1.048 36 K CA 1.563 57.606 56.287 -0.407 0.000 0.929 36 K CB -0.254 31.815 32.500 -0.718 0.000 0.713 36 K HN 0.645 nan 8.250 nan 0.000 0.439 37 E N 0.834 120.936 120.200 -0.164 0.000 2.070 37 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 37 E C 2.089 178.675 176.600 -0.024 0.000 1.004 37 E CA 1.418 57.769 56.400 -0.082 0.000 0.805 37 E CB -0.214 29.446 29.700 -0.067 0.000 0.744 37 E HN 0.296 nan 8.360 nan 0.000 0.451 38 I N 0.810 121.373 120.570 -0.011 0.000 2.163 38 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 38 I C 2.369 178.520 176.117 0.056 0.000 1.081 38 I CA 1.030 62.347 61.300 0.028 0.000 1.353 38 I CB -0.239 37.784 38.000 0.037 0.000 1.054 38 I HN 0.109 nan 8.210 nan 0.000 0.407 39 L N 0.153 121.414 121.223 0.063 0.000 2.201 39 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 39 L C 2.557 179.535 176.870 0.179 0.000 1.105 39 L CA 1.183 56.099 54.840 0.127 0.000 0.775 39 L CB -1.009 41.148 42.059 0.164 0.000 0.913 39 L HN 0.317 nan 8.230 nan 0.000 0.440 40 T N -0.724 113.938 114.554 0.180 0.000 2.788 40 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 40 T C 1.837 176.624 174.700 0.145 0.000 1.044 40 T CA 1.155 63.400 62.100 0.241 0.000 1.139 40 T CB -0.132 68.860 68.868 0.207 0.000 0.867 40 T HN 0.327 nan 8.240 nan 0.000 0.454 41 K N 1.062 121.523 120.400 0.102 0.000 2.211 41 K HA 0.023 4.342 4.320 -0.001 0.000 0.203 41 K C 0.950 177.600 176.600 0.083 0.000 1.050 41 K CA 0.666 57.001 56.287 0.079 0.000 0.945 41 K CB 0.023 32.560 32.500 0.061 0.000 0.732 41 K HN 0.563 nan 8.250 nan 0.000 0.451 42 E N 1.089 121.347 120.200 0.096 0.000 2.392 42 E HA 0.034 4.384 4.350 -0.001 0.000 0.259 42 E C -0.138 176.520 176.600 0.096 0.000 1.108 42 E CA -0.220 56.237 56.400 0.096 0.000 0.916 42 E CB 1.150 30.913 29.700 0.106 0.000 0.989 42 E HN -0.012 nan 8.360 nan 0.000 0.432 43 S N 0.817 116.571 115.700 0.091 0.000 2.713 43 S HA 0.117 4.587 4.470 -0.001 0.000 0.283 43 S C 0.751 175.411 174.600 0.101 0.000 1.161 43 S CA -0.643 57.611 58.200 0.089 0.000 0.999 43 S CB 0.827 64.076 63.200 0.081 0.000 1.039 43 S HN 0.402 nan 8.310 nan 0.000 0.548 44 N N 0.602 119.362 118.700 0.099 0.000 2.381 44 N HA 0.014 4.754 4.740 -0.001 0.000 0.182 44 N C -0.093 175.505 175.510 0.146 0.000 1.025 44 N CA 0.684 53.802 53.050 0.114 0.000 0.888 44 N CB -0.203 38.348 38.487 0.107 0.000 0.965 44 N HN 0.358 nan 8.380 nan 0.000 0.438 45 V N 1.483 121.484 119.914 0.144 0.000 2.320 45 V HA 0.139 4.259 4.120 -0.001 0.000 0.257 45 V C -0.151 176.029 176.094 0.144 0.000 0.996 45 V CA -0.771 61.638 62.300 0.182 0.000 0.928 45 V CB 0.797 32.726 31.823 0.176 0.000 1.169 45 V HN 0.025 nan 8.190 nan 0.000 0.475 46 Q N 2.171 122.051 119.800 0.133 0.000 2.263 46 Q HA 0.044 4.384 4.340 -0.001 0.000 0.289 46 Q C 0.060 176.124 176.000 0.107 0.000 1.061 46 Q CA 0.775 56.645 55.803 0.112 0.000 0.927 46 Q CB 0.532 29.335 28.738 0.110 0.000 1.154 46 Q HN 0.693 nan 8.270 nan 0.000 0.378 47 E N 2.494 122.747 120.200 0.089 0.000 2.257 47 E HA 0.357 4.706 4.350 -0.001 0.000 0.278 47 E C -1.396 175.246 176.600 0.070 0.000 1.049 47 E CA -0.253 56.194 56.400 0.077 0.000 0.876 47 E CB 0.676 30.412 29.700 0.061 0.000 1.035 47 E HN 0.451 nan 8.360 nan 0.000 0.419 48 V N 5.635 125.589 119.914 0.068 0.000 2.531 48 V HA 0.431 4.551 4.120 -0.001 0.000 0.301 48 V C -0.380 175.738 176.094 0.041 0.000 1.034 48 V CA -0.931 61.402 62.300 0.055 0.000 0.865 48 V CB 1.679 33.536 31.823 0.057 0.000 0.995 48 V HN 0.671 nan 8.190 nan 0.000 0.424 49 R N 2.773 123.290 120.500 0.028 0.000 2.474 49 R HA 0.731 5.070 4.340 -0.001 0.000 0.295 49 R C 0.082 176.382 176.300 0.001 0.000 0.980 49 R CA -0.597 55.513 56.100 0.017 0.000 0.934 49 R CB 1.022 31.330 30.300 0.013 0.000 1.101 49 R HN 0.775 nan 8.270 nan 0.000 0.469 50 C N 0.851 120.148 119.300 -0.004 0.000 2.649 50 C HA 0.523 4.983 4.460 -0.001 0.000 0.377 50 C C -1.540 173.431 174.990 -0.031 0.000 1.321 50 C CA -1.537 57.468 59.018 -0.023 0.000 2.368 50 C CB 0.052 27.780 27.740 -0.019 0.000 2.597 50 C HN 0.720 nan 8.230 nan 0.000 0.678 51 P HA 0.521 nan 4.420 nan 0.000 0.274 51 P C -0.910 176.335 177.300 -0.091 0.000 1.231 51 P CA 0.095 63.153 63.100 -0.071 0.000 0.790 51 P CB 1.046 32.697 31.700 -0.083 0.000 0.951 52 V N -0.733 119.115 119.914 -0.110 0.000 3.077 52 V HA 0.413 4.533 4.120 -0.001 0.000 0.299 52 V C -0.417 175.573 176.094 -0.174 0.000 1.276 52 V CA -0.715 61.500 62.300 -0.141 0.000 0.993 52 V CB 1.758 33.531 31.823 -0.083 0.000 1.076 52 V HN 0.505 nan 8.190 nan 0.000 0.434 53 T N 2.202 116.606 114.554 -0.250 0.000 2.779 53 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 53 T C -0.307 174.310 174.700 -0.138 0.000 0.987 53 T CA -0.413 61.559 62.100 -0.213 0.000 0.966 53 T CB 1.560 70.251 68.868 -0.296 0.000 0.933 53 T HN 0.577 nan 8.240 nan 0.000 0.442 54 V N 3.293 123.129 119.914 -0.129 0.000 2.439 54 V HA 0.453 4.573 4.120 -0.001 0.000 0.282 54 V C 0.094 176.100 176.094 -0.147 0.000 1.039 54 V CA -0.684 61.536 62.300 -0.133 0.000 0.913 54 V CB 0.842 32.605 31.823 -0.100 0.000 0.983 54 V HN 1.053 nan 8.190 nan 0.000 0.460 55 C N 3.301 122.467 119.300 -0.223 0.000 2.707 55 C HA 0.907 5.366 4.460 -0.001 0.000 0.313 55 C C 1.007 175.939 174.990 -0.098 0.000 1.209 55 C CA -0.568 58.339 59.018 -0.185 0.000 1.635 55 C CB 1.207 28.720 27.740 -0.379 0.000 2.206 55 C HN 1.029 nan 8.230 nan 0.000 0.485 56 G N 0.321 109.064 108.800 -0.095 0.000 2.695 56 G HA2 0.506 4.466 3.960 -0.001 0.000 0.213 56 G HA3 0.506 4.466 3.960 -0.001 0.000 0.213 56 G C -0.924 173.825 174.900 -0.252 0.000 1.406 56 G CA -0.294 44.716 45.100 -0.149 0.000 1.049 56 G HN 0.757 nan 8.290 nan 0.000 0.573 57 D N -1.121 118.986 120.400 -0.488 0.000 2.478 57 D HA 0.218 4.858 4.640 -0.001 0.000 0.234 57 D C 0.849 176.797 176.300 -0.586 0.000 1.154 57 D CA 0.087 53.675 54.000 -0.688 0.000 0.874 57 D CB 1.862 42.052 40.800 -1.017 0.000 1.198 57 D HN -0.008 nan 8.370 nan 0.000 0.455 58 V N 1.178 120.819 119.914 -0.456 0.000 3.431 58 V HA -0.053 4.067 4.120 -0.001 0.000 0.255 58 V C 0.207 176.237 176.094 -0.108 0.000 1.403 58 V CA -0.136 62.032 62.300 -0.221 0.000 1.101 58 V CB -0.402 31.354 31.823 -0.111 0.000 0.891 58 V HN 0.698 nan 8.190 nan 0.000 0.446 59 H N 1.042 119.997 119.070 -0.191 0.000 2.445 59 H HA -0.219 4.337 4.556 -0.001 0.000 0.322 59 H C 1.673 177.001 175.328 -0.001 0.000 1.053 59 H CA 1.159 57.135 56.048 -0.121 0.000 1.109 59 H CB -1.351 28.383 29.762 -0.046 0.000 1.546 59 H HN 0.742 nan 8.280 nan 0.000 0.397 60 G N 0.772 109.647 108.800 0.124 0.000 2.180 60 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 60 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 60 G C 0.522 175.628 174.900 0.344 0.000 0.989 60 G CA 0.679 45.909 45.100 0.216 0.000 0.692 60 G HN 0.622 nan 8.290 nan 0.000 0.526 61 Q N -0.486 119.481 119.800 0.278 0.000 3.184 61 Q HA 0.432 4.771 4.340 -0.001 0.000 0.288 61 Q C 1.329 177.513 176.000 0.306 0.000 1.412 61 Q CA -0.653 55.377 55.803 0.378 0.000 0.991 61 Q CB -0.185 28.708 28.738 0.258 0.000 1.688 61 Q HN 0.509 nan 8.270 nan 0.000 0.554 62 F N 1.038 121.115 119.950 0.211 0.000 2.063 62 F HA -0.347 4.180 4.527 -0.000 0.000 0.298 62 F C 1.501 177.189 175.800 -0.185 0.000 1.105 62 F CA 2.185 60.151 58.000 -0.058 0.000 1.215 62 F CB 0.116 38.956 39.000 -0.266 0.000 0.972 62 F HN 0.550 nan 8.300 nan 0.000 0.483 63 H N -0.575 118.600 119.070 0.175 0.000 2.489 63 H HA -0.118 4.438 4.556 -0.001 0.000 0.293 63 H C 1.774 177.110 175.328 0.014 0.000 1.066 63 H CA 1.512 57.602 56.048 0.071 0.000 1.305 63 H CB -0.346 29.524 29.762 0.180 0.000 1.386 63 H HN 0.343 nan 8.280 nan 0.000 0.551 64 D N -0.148 120.331 120.400 0.132 0.000 2.249 64 D HA -0.079 4.561 4.640 -0.001 0.000 0.205 64 D C 2.075 178.362 176.300 -0.021 0.000 0.962 64 D CA 0.277 54.364 54.000 0.145 0.000 0.860 64 D CB -0.024 40.911 40.800 0.226 0.000 0.955 64 D HN 0.254 nan 8.370 nan 0.000 0.505 65 L N 0.692 121.796 121.223 -0.199 0.000 2.056 65 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 65 L C 2.006 178.575 176.870 -0.503 0.000 1.078 65 L CA 1.331 55.926 54.840 -0.409 0.000 0.749 65 L CB -0.362 41.412 42.059 -0.474 0.000 0.901 65 L HN -0.140 nan 8.230 nan 0.000 0.433 66 M N -0.678 118.677 119.600 -0.409 0.000 2.159 66 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 66 M C 2.225 178.452 176.300 -0.121 0.000 1.063 66 M CA 1.456 56.644 55.300 -0.188 0.000 1.110 66 M CB -1.221 31.272 32.600 -0.179 0.000 1.374 66 M HN 0.355 nan 8.290 nan 0.000 0.411 67 E N 0.840 120.953 120.200 -0.144 0.000 2.106 67 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 67 E C 2.045 178.390 176.600 -0.426 0.000 0.984 67 E CA 0.898 57.198 56.400 -0.167 0.000 0.806 67 E CB -0.391 29.285 29.700 -0.041 0.000 0.750 67 E HN 0.491 nan 8.360 nan 0.000 0.458 68 L N -0.552 120.335 121.223 -0.560 0.000 2.042 68 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 68 L C 1.826 178.425 176.870 -0.451 0.000 1.076 68 L CA 1.371 55.759 54.840 -0.754 0.000 0.749 68 L CB -0.250 41.459 42.059 -0.585 0.000 0.893 68 L HN 0.152 nan 8.230 nan 0.000 0.432 69 F N 0.132 119.956 119.950 -0.210 0.000 2.293 69 F HA -0.100 4.427 4.527 -0.001 0.000 0.300 69 F C 2.618 178.371 175.800 -0.080 0.000 1.086 69 F CA 0.958 58.895 58.000 -0.105 0.000 1.375 69 F CB -0.591 38.351 39.000 -0.097 0.000 1.045 69 F HN -0.002 nan 8.300 nan 0.000 0.516 70 R N -0.150 120.370 120.500 0.033 0.000 2.148 70 R HA -0.045 4.294 4.340 -0.001 0.000 0.227 70 R C 2.055 178.336 176.300 -0.031 0.000 1.103 70 R CA 1.026 57.128 56.100 0.004 0.000 0.983 70 R CB -0.272 30.017 30.300 -0.020 0.000 0.874 70 R HN 0.326 nan 8.270 nan 0.000 0.451 71 I N -1.334 119.169 120.570 -0.111 0.000 2.703 71 I HA -0.013 4.157 4.170 -0.001 0.000 0.259 71 I C 1.924 178.021 176.117 -0.034 0.000 1.151 71 I CA 0.849 62.081 61.300 -0.113 0.000 1.470 71 I CB 0.177 38.015 38.000 -0.271 0.000 1.112 71 I HN 0.196 nan 8.210 nan 0.000 0.437 72 G N 0.229 109.051 108.800 0.036 0.000 3.159 72 G HA2 0.467 4.427 3.960 -0.001 0.000 0.232 72 G HA3 0.467 4.427 3.960 -0.001 0.000 0.232 72 G C 0.662 175.641 174.900 0.132 0.000 1.116 72 G CA 0.419 45.584 45.100 0.109 0.000 0.767 72 G HN 0.517 nan 8.290 nan 0.000 0.547 73 G N -0.024 108.868 108.800 0.153 0.000 2.661 73 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.685 73 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.685 73 G C -0.621 174.398 174.900 0.199 0.000 1.298 73 G CA -0.889 44.276 45.100 0.107 0.000 0.855 73 G HN 0.401 nan 8.290 nan 0.000 0.560 74 K N -0.168 120.270 120.400 0.062 0.000 2.098 74 K HA 0.621 4.941 4.320 -0.001 0.000 0.261 74 K C 0.512 177.082 176.600 -0.051 0.000 0.987 74 K CA -0.221 56.042 56.287 -0.040 0.000 0.916 74 K CB 1.730 34.172 32.500 -0.097 0.000 1.039 74 K HN 0.593 nan 8.250 nan 0.000 0.455 75 S N 1.878 117.485 115.700 -0.156 0.000 2.584 75 S HA 0.210 4.680 4.470 -0.001 0.000 0.273 75 S C -1.607 172.837 174.600 -0.260 0.000 1.311 75 S CA -1.364 56.763 58.200 -0.122 0.000 1.034 75 S CB 0.499 63.652 63.200 -0.079 0.000 0.939 75 S HN 0.479 nan 8.310 nan 0.000 0.513 76 P HA 0.226 nan 4.420 nan 0.000 0.261 76 P C -0.008 177.101 177.300 -0.319 0.000 1.352 76 P CA -0.072 62.674 63.100 -0.589 0.000 0.891 76 P CB 0.233 31.102 31.700 -1.384 0.000 1.383 77 D N 0.364 120.634 120.400 -0.217 0.000 2.117 77 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 77 D C 0.536 176.745 176.300 -0.151 0.000 0.987 77 D CA 1.308 55.216 54.000 -0.152 0.000 0.829 77 D CB -0.359 40.376 40.800 -0.108 0.000 0.961 77 D HN 0.161 nan 8.370 nan 0.000 0.460 78 T N 1.925 116.381 114.554 -0.163 0.000 2.829 78 T HA 0.251 4.600 4.350 -0.001 0.000 0.282 78 T C 0.131 174.612 174.700 -0.365 0.000 0.990 78 T CA -0.739 61.192 62.100 -0.282 0.000 1.028 78 T CB 1.200 69.847 68.868 -0.367 0.000 0.951 78 T HN -0.086 nan 8.240 nan 0.000 0.460 79 N N 2.159 120.641 118.700 -0.364 0.000 2.499 79 N HA 0.322 5.061 4.740 -0.001 0.000 0.281 79 N C -1.190 174.075 175.510 -0.409 0.000 1.098 79 N CA -0.121 52.777 53.050 -0.253 0.000 0.979 79 N CB 0.906 39.307 38.487 -0.144 0.000 1.121 79 N HN 0.504 nan 8.380 nan 0.000 0.466 80 Y N 0.638 120.941 120.300 0.004 0.000 2.485 80 Y HA 0.498 5.047 4.550 -0.000 0.000 0.345 80 Y C -0.209 175.655 175.900 -0.061 0.000 0.998 80 Y CA -1.047 57.008 58.100 -0.075 0.000 1.059 80 Y CB 1.689 40.151 38.460 0.003 0.000 1.234 80 Y HN 0.277 nan 8.280 nan 0.000 0.461 81 L N 3.944 125.153 121.223 -0.023 0.000 2.406 81 L HA 0.594 4.934 4.340 -0.001 0.000 0.270 81 L C -2.121 174.680 176.870 -0.115 0.000 0.982 81 L CA -0.870 53.979 54.840 0.015 0.000 0.843 81 L CB 0.163 42.224 42.059 0.003 0.000 1.225 81 L HN 0.376 nan 8.230 nan 0.000 0.412 82 F N 5.231 125.263 119.950 0.137 0.000 2.415 82 F HA 0.446 4.973 4.527 -0.000 0.000 0.348 82 F C 1.072 176.923 175.800 0.085 0.000 1.119 82 F CA -0.501 57.573 58.000 0.123 0.000 1.069 82 F CB 1.714 40.859 39.000 0.242 0.000 1.124 82 F HN 0.396 nan 8.300 nan 0.000 0.472 83 M N 3.594 123.279 119.600 0.141 0.000 2.866 83 M HA 0.298 4.778 4.480 -0.001 0.000 0.231 83 M C 0.764 177.040 176.300 -0.039 0.000 1.302 83 M CA -0.054 55.275 55.300 0.049 0.000 1.083 83 M CB -0.853 31.746 32.600 -0.002 0.000 1.499 83 M HN 0.875 nan 8.290 nan 0.000 0.451 84 G N 0.563 109.208 108.800 -0.258 0.000 2.760 84 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.246 84 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.246 84 G C -0.418 173.769 174.900 -1.188 0.000 1.359 84 G CA -0.494 44.076 45.100 -0.885 0.000 0.861 84 G HN 0.558 nan 8.290 nan 0.000 0.541 85 D N -2.129 117.504 120.400 -1.277 0.000 2.778 85 D HA -0.140 4.500 4.640 -0.001 0.000 0.246 85 D C 0.717 176.389 176.300 -1.047 0.000 1.107 85 D CA 1.637 55.002 54.000 -1.058 0.000 0.732 85 D CB -1.310 38.922 40.800 -0.946 0.000 1.055 85 D HN 0.726 nan 8.370 nan 0.000 0.429 86 Y N -1.558 118.448 120.300 -0.491 0.000 2.490 86 Y HA 0.158 4.708 4.550 -0.001 0.000 0.285 86 Y C 1.710 177.418 175.900 -0.321 0.000 1.117 86 Y CA 0.481 58.343 58.100 -0.397 0.000 1.262 86 Y CB 0.082 38.314 38.460 -0.381 0.000 1.043 86 Y HN 0.225 nan 8.280 nan 0.000 0.553 87 V N -3.668 116.109 119.914 -0.228 0.000 3.284 87 V HA 0.594 4.714 4.120 -0.001 0.000 0.309 87 V C -0.608 175.530 176.094 0.073 0.000 1.190 87 V CA -1.398 60.819 62.300 -0.138 0.000 1.038 87 V CB 1.575 33.131 31.823 -0.444 0.000 1.198 87 V HN 0.127 nan 8.190 nan 0.000 0.465 88 D N -0.379 120.127 120.400 0.175 0.000 10.788 88 D HA -0.099 4.541 4.640 -0.001 0.000 0.346 88 D C 0.792 177.130 176.300 0.064 0.000 3.133 88 D CA 0.777 54.890 54.000 0.189 0.000 2.671 88 D CB -0.139 40.737 40.800 0.126 0.000 1.209 88 D HN 0.946 nan 8.370 nan 0.000 0.941 89 R N -1.610 118.921 120.500 0.053 0.000 1.706 89 R HA -0.191 4.149 4.340 -0.001 0.000 0.091 89 R C 1.109 177.415 176.300 0.011 0.000 0.932 89 R CA 2.351 58.411 56.100 -0.067 0.000 1.944 89 R CB -2.131 27.954 30.300 -0.357 0.000 0.506 89 R HN 0.736 nan 8.270 nan 0.000 0.707 90 G N -0.865 107.982 108.800 0.079 0.000 2.636 90 G HA2 0.175 4.134 3.960 -0.001 0.000 0.246 90 G HA3 0.175 4.134 3.960 -0.001 0.000 0.246 90 G C 0.323 175.445 174.900 0.369 0.000 1.216 90 G CA 0.196 45.428 45.100 0.220 0.000 0.854 90 G HN 0.316 nan 8.290 nan 0.000 0.572 91 Y N -0.091 120.385 120.300 0.292 0.000 2.561 91 Y HA 0.148 4.697 4.550 -0.001 0.000 0.291 91 Y C 0.410 176.070 175.900 -0.401 0.000 1.141 91 Y CA 0.015 58.044 58.100 -0.118 0.000 1.303 91 Y CB 0.105 38.358 38.460 -0.344 0.000 1.015 91 Y HN 0.452 nan 8.280 nan 0.000 0.547 92 Y N -1.175 119.245 120.300 0.200 0.000 2.525 92 Y HA 0.284 4.833 4.550 -0.001 0.000 0.365 92 Y C 1.560 177.534 175.900 0.123 0.000 0.929 92 Y CA -0.443 57.700 58.100 0.071 0.000 1.196 92 Y CB 0.279 38.790 38.460 0.084 0.000 1.232 92 Y HN -0.175 nan 8.280 nan 0.000 0.613 93 S N -0.430 115.409 115.700 0.231 0.000 2.399 93 S HA -0.149 4.321 4.470 -0.001 0.000 0.231 93 S C 2.066 176.778 174.600 0.187 0.000 1.022 93 S CA 1.403 59.728 58.200 0.208 0.000 0.983 93 S CB -0.070 63.320 63.200 0.317 0.000 0.803 93 S HN 0.451 nan 8.310 nan 0.000 0.480 94 V N 1.543 121.615 119.914 0.265 0.000 2.270 94 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 94 V C 2.289 178.469 176.094 0.143 0.000 1.043 94 V CA 1.730 64.182 62.300 0.252 0.000 1.014 94 V CB -0.712 31.271 31.823 0.267 0.000 0.645 94 V HN 0.356 nan 8.190 nan 0.000 0.447 95 E N 0.193 120.459 120.200 0.110 0.000 2.106 95 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 95 E C 2.271 178.990 176.600 0.198 0.000 0.984 95 E CA 1.710 58.131 56.400 0.034 0.000 0.806 95 E CB -0.547 28.955 29.700 -0.330 0.000 0.750 95 E HN 0.578 nan 8.360 nan 0.000 0.458 96 T N 0.117 114.830 114.554 0.266 0.000 2.668 96 T HA -0.130 4.220 4.350 -0.001 0.000 0.262 96 T C 1.988 176.692 174.700 0.007 0.000 1.045 96 T CA 1.225 63.454 62.100 0.215 0.000 1.152 96 T CB -0.524 68.449 68.868 0.175 0.000 0.864 96 T HN 0.049 nan 8.240 nan 0.000 0.419 97 V N 1.438 121.296 119.914 -0.094 0.000 2.490 97 V HA -0.187 3.933 4.120 -0.001 0.000 0.250 97 V C 2.464 178.472 176.094 -0.143 0.000 1.061 97 V CA 2.292 64.445 62.300 -0.244 0.000 1.064 97 V CB -0.930 30.622 31.823 -0.451 0.000 0.670 97 V HN 0.599 nan 8.190 nan 0.000 0.461 98 T N 0.616 115.157 114.554 -0.023 0.000 2.821 98 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 98 T C 1.754 176.541 174.700 0.145 0.000 1.046 98 T CA 1.662 63.892 62.100 0.217 0.000 1.139 98 T CB -0.305 68.731 68.868 0.281 0.000 0.871 98 T HN 0.395 nan 8.240 nan 0.000 0.454 99 L N 1.273 122.561 121.223 0.109 0.000 2.017 99 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 99 L C 2.128 179.017 176.870 0.032 0.000 1.073 99 L CA 1.621 56.526 54.840 0.109 0.000 0.745 99 L CB -0.908 41.255 42.059 0.173 0.000 0.894 99 L HN 0.235 nan 8.230 nan 0.000 0.432 100 L N -1.612 119.560 121.223 -0.086 0.000 2.046 100 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 100 L C 2.443 179.237 176.870 -0.126 0.000 1.077 100 L CA 1.069 55.775 54.840 -0.223 0.000 0.747 100 L CB -0.738 40.980 42.059 -0.570 0.000 0.896 100 L HN 0.117 nan 8.230 nan 0.000 0.432 101 V N 0.078 119.960 119.914 -0.054 0.000 2.515 101 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 101 V C 2.667 178.815 176.094 0.090 0.000 1.058 101 V CA 1.686 64.018 62.300 0.054 0.000 1.064 101 V CB -0.704 31.247 31.823 0.213 0.000 0.675 101 V HN 0.474 nan 8.190 nan 0.000 0.461 102 A N -0.580 122.307 122.820 0.111 0.000 2.014 102 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 102 A C 2.149 179.776 177.584 0.071 0.000 1.163 102 A CA 1.174 53.290 52.037 0.132 0.000 0.652 102 A CB -0.339 18.771 19.000 0.183 0.000 0.808 102 A HN 0.506 nan 8.150 nan 0.000 0.449 103 L N -1.002 120.265 121.223 0.074 0.000 2.240 103 L HA -0.101 4.239 4.340 -0.001 0.000 0.211 103 L C 2.499 179.451 176.870 0.138 0.000 1.106 103 L CA 1.448 56.361 54.840 0.123 0.000 0.793 103 L CB -0.244 41.898 42.059 0.139 0.000 0.927 103 L HN 0.326 nan 8.230 nan 0.000 0.446 104 K N 0.475 120.932 120.400 0.095 0.000 2.001 104 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 104 K C 1.852 178.493 176.600 0.067 0.000 1.048 104 K CA 1.504 57.852 56.287 0.101 0.000 0.932 104 K CB -0.491 32.057 32.500 0.079 0.000 0.715 104 K HN -0.014 nan 8.250 nan 0.000 0.437 105 V N 1.184 121.124 119.914 0.042 0.000 2.407 105 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 105 V C 2.521 178.569 176.094 -0.076 0.000 1.055 105 V CA 2.143 64.455 62.300 0.019 0.000 1.049 105 V CB -0.573 31.287 31.823 0.061 0.000 0.662 105 V HN 0.342 nan 8.190 nan 0.000 0.455 106 R N -0.233 120.159 120.500 -0.180 0.000 2.073 106 R HA -0.069 4.271 4.340 -0.001 0.000 0.229 106 R C 0.359 176.322 176.300 -0.562 0.000 1.120 106 R CA 1.432 57.253 56.100 -0.466 0.000 0.967 106 R CB -0.106 29.798 30.300 -0.661 0.000 0.862 106 R HN 0.519 nan 8.270 nan 0.000 0.436 107 Y N 0.460 120.763 120.300 0.005 0.000 2.562 107 Y HA 0.391 4.941 4.550 -0.001 0.000 0.363 107 Y C 0.515 176.440 175.900 0.041 0.000 0.991 107 Y CA -0.917 57.194 58.100 0.018 0.000 1.121 107 Y CB 0.546 39.020 38.460 0.023 0.000 1.159 107 Y HN -0.066 nan 8.280 nan 0.000 0.651 108 R N 0.034 120.620 120.500 0.142 0.000 2.140 108 R HA -0.211 4.128 4.340 -0.001 0.000 0.250 108 R C 0.830 177.204 176.300 0.124 0.000 1.150 108 R CA 1.975 58.144 56.100 0.116 0.000 0.966 108 R CB 0.034 30.383 30.300 0.082 0.000 0.869 108 R HN 0.416 nan 8.270 nan 0.000 0.445 109 E N 0.037 120.310 120.200 0.122 0.000 2.478 109 E HA -0.007 4.343 4.350 -0.001 0.000 0.194 109 E C 1.580 178.230 176.600 0.084 0.000 1.045 109 E CA 0.327 56.782 56.400 0.092 0.000 0.868 109 E CB 0.204 29.945 29.700 0.069 0.000 0.885 109 E HN 0.291 nan 8.360 nan 0.000 0.505 110 R N 0.238 120.805 120.500 0.113 0.000 2.265 110 R HA 0.325 4.665 4.340 -0.001 0.000 0.194 110 R C 0.826 177.208 176.300 0.136 0.000 0.931 110 R CA 0.170 56.309 56.100 0.065 0.000 1.032 110 R CB 0.831 31.115 30.300 -0.027 0.000 0.980 110 R HN 0.132 nan 8.270 nan 0.000 0.497 111 I N 0.313 120.997 120.570 0.190 0.000 2.619 111 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 111 I C -0.726 175.523 176.117 0.220 0.000 1.100 111 I CA -0.601 60.854 61.300 0.259 0.000 1.043 111 I CB 2.706 40.890 38.000 0.306 0.000 1.239 111 I HN -0.294 nan 8.210 nan 0.000 0.420 112 T N 6.397 121.099 114.554 0.246 0.000 2.841 112 T HA 0.629 4.978 4.350 -0.001 0.000 0.285 112 T C -0.394 174.470 174.700 0.273 0.000 0.991 112 T CA -0.393 61.831 62.100 0.207 0.000 0.966 112 T CB 1.211 70.171 68.868 0.154 0.000 0.962 112 T HN 0.475 nan 8.240 nan 0.000 0.438 113 I N 2.063 122.769 120.570 0.226 0.000 2.382 113 I HA 0.586 4.755 4.170 -0.001 0.000 0.286 113 I C -0.437 175.827 176.117 0.245 0.000 1.002 113 I CA -1.042 60.416 61.300 0.263 0.000 1.135 113 I CB 0.875 38.927 38.000 0.086 0.000 1.288 113 I HN 0.337 nan 8.210 nan 0.000 0.448 114 L N 4.793 126.170 121.223 0.258 0.000 2.469 114 L HA 0.551 4.891 4.340 -0.001 0.000 0.253 114 L C 0.458 177.396 176.870 0.114 0.000 1.143 114 L CA -0.827 54.103 54.840 0.150 0.000 0.804 114 L CB 0.940 43.048 42.059 0.082 0.000 1.214 114 L HN 0.679 nan 8.230 nan 0.000 0.476 115 R N -0.372 120.141 120.500 0.022 0.000 2.407 115 R HA 0.536 4.875 4.340 -0.001 0.000 0.303 115 R C -0.340 175.814 176.300 -0.243 0.000 0.981 115 R CA -0.262 55.790 56.100 -0.081 0.000 0.905 115 R CB 1.486 31.778 30.300 -0.014 0.000 1.099 115 R HN 0.785 nan 8.270 nan 0.000 0.459 116 G N 1.226 109.730 108.800 -0.493 0.000 2.667 116 G HA2 0.061 4.021 3.960 -0.001 0.000 0.310 116 G HA3 0.061 4.021 3.960 -0.001 0.000 0.310 116 G C 0.392 174.909 174.900 -0.638 0.000 1.259 116 G CA -0.712 43.847 45.100 -0.903 0.000 1.019 116 G HN 0.799 nan 8.290 nan 0.000 0.496 117 N N -0.902 117.346 118.700 -0.753 0.000 2.381 117 N HA -0.136 4.604 4.740 -0.001 0.000 0.182 117 N C 1.084 176.360 175.510 -0.390 0.000 1.025 117 N CA 1.124 53.806 53.050 -0.614 0.000 0.888 117 N CB -0.291 37.411 38.487 -1.308 0.000 0.965 117 N HN 0.607 nan 8.380 nan 0.000 0.438 118 H N 0.035 118.905 119.070 -0.332 0.000 2.551 118 H HA 0.152 4.707 4.556 -0.001 0.000 0.266 118 H C 0.082 175.320 175.328 -0.150 0.000 0.964 118 H CA 0.264 56.235 56.048 -0.129 0.000 1.180 118 H CB 0.448 30.156 29.762 -0.090 0.000 1.408 118 H HN 0.256 nan 8.280 nan 0.000 0.563 119 E N 1.175 121.207 120.200 -0.280 0.000 2.346 119 E HA 0.123 4.472 4.350 -0.001 0.000 0.317 119 E C -0.474 176.169 176.600 0.073 0.000 1.404 119 E CA -0.178 55.893 56.400 -0.548 0.000 1.534 119 E CB 0.189 29.327 29.700 -0.936 0.000 1.309 119 E HN 0.048 nan 8.360 nan 0.000 0.499 120 S N -0.595 115.272 115.700 0.278 0.000 2.607 120 S HA 0.386 4.856 4.470 -0.001 0.000 0.273 120 S C 0.661 175.497 174.600 0.394 0.000 1.148 120 S CA -0.776 57.616 58.200 0.320 0.000 0.833 120 S CB 0.952 64.304 63.200 0.254 0.000 1.130 120 S HN 0.292 nan 8.310 nan 0.000 0.470 121 R N 0.982 121.685 120.500 0.338 0.000 2.075 121 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 121 R C 2.074 178.685 176.300 0.519 0.000 1.126 121 R CA 1.477 57.852 56.100 0.459 0.000 0.963 121 R CB -0.281 30.229 30.300 0.350 0.000 0.858 121 R HN 0.633 nan 8.270 nan 0.000 0.435 122 Q N 0.546 120.563 119.800 0.362 0.000 2.016 122 Q HA -0.072 4.267 4.340 -0.001 0.000 0.200 122 Q C 2.180 178.356 176.000 0.293 0.000 0.978 122 Q CA 1.167 57.139 55.803 0.281 0.000 0.833 122 Q CB -0.022 28.853 28.738 0.229 0.000 0.895 122 Q HN 0.318 nan 8.270 nan 0.000 0.427 123 I N 0.757 121.535 120.570 0.347 0.000 2.361 123 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 123 I C 1.889 178.319 176.117 0.522 0.000 1.133 123 I CA 1.544 63.089 61.300 0.410 0.000 1.413 123 I CB -0.054 38.134 38.000 0.314 0.000 1.073 123 I HN 0.359 nan 8.210 nan 0.000 0.424 124 T N -2.308 112.592 114.554 0.577 0.000 3.072 124 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 124 T C 1.531 176.559 174.700 0.546 0.000 1.127 124 T CA 0.686 63.214 62.100 0.713 0.000 1.107 124 T CB -0.194 69.301 68.868 1.046 0.000 0.910 124 T HN 0.497 nan 8.240 nan 0.000 0.513 125 Q N 0.003 119.996 119.800 0.322 0.000 2.392 125 Q HA 0.236 4.575 4.340 -0.001 0.000 0.203 125 Q C 1.671 177.665 176.000 -0.011 0.000 0.917 125 Q CA 0.122 55.936 55.803 0.018 0.000 0.939 125 Q CB 0.405 28.987 28.738 -0.259 0.000 1.063 125 Q HN 0.440 nan 8.270 nan 0.000 0.516 126 V N -1.089 118.841 119.914 0.026 0.000 3.379 126 V HA -0.016 4.104 4.120 -0.001 0.000 0.249 126 V C 0.284 176.150 176.094 -0.380 0.000 1.184 126 V CA 0.782 62.942 62.300 -0.232 0.000 1.106 126 V CB 0.253 31.854 31.823 -0.370 0.000 0.826 126 V HN 0.259 nan 8.190 nan 0.000 0.465 127 Y N 0.334 120.763 120.300 0.215 0.000 2.720 127 Y HA 0.628 5.178 4.550 -0.000 0.000 0.268 127 Y C 1.351 177.380 175.900 0.215 0.000 1.142 127 Y CA 0.333 58.558 58.100 0.207 0.000 1.193 127 Y CB 0.938 39.554 38.460 0.260 0.000 1.176 127 Y HN 0.194 nan 8.280 nan 0.000 0.542 128 G N -0.144 108.845 108.800 0.314 0.000 3.102 128 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.200 128 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.200 128 G C 1.052 176.174 174.900 0.370 0.000 1.685 128 G CA 0.096 45.377 45.100 0.303 0.000 1.299 128 G HN 0.152 nan 8.290 nan 0.000 0.576 129 F N 1.391 121.521 119.950 0.300 0.000 2.050 129 F HA -0.207 4.320 4.527 -0.000 0.000 0.294 129 F C 2.278 178.288 175.800 0.350 0.000 1.113 129 F CA 2.780 60.984 58.000 0.340 0.000 1.225 129 F CB -1.119 38.152 39.000 0.452 0.000 0.953 129 F HN 0.397 nan 8.300 nan 0.000 0.501 130 Y N 1.233 121.578 120.300 0.075 0.000 2.069 130 Y HA -0.329 4.221 4.550 -0.001 0.000 0.278 130 Y C 2.480 178.233 175.900 -0.245 0.000 1.175 130 Y CA 2.424 60.311 58.100 -0.355 0.000 1.134 130 Y CB -0.761 37.393 38.460 -0.509 0.000 0.965 130 Y HN 0.170 nan 8.280 nan 0.000 0.498 131 D N -0.296 120.136 120.400 0.054 0.000 2.117 131 D HA -0.186 4.454 4.640 -0.001 0.000 0.198 131 D C 2.094 178.360 176.300 -0.057 0.000 0.982 131 D CA 1.519 55.516 54.000 -0.005 0.000 0.828 131 D CB -0.476 40.366 40.800 0.070 0.000 0.967 131 D HN 0.601 nan 8.370 nan 0.000 0.464 132 E N 0.115 120.314 120.200 -0.002 0.000 2.118 132 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 132 E C 1.869 178.425 176.600 -0.073 0.000 0.992 132 E CA 0.997 57.386 56.400 -0.019 0.000 0.804 132 E CB -0.001 29.735 29.700 0.060 0.000 0.741 132 E HN 0.181 nan 8.360 nan 0.000 0.458 133 C N 0.292 119.515 119.300 -0.128 0.000 2.425 133 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 133 C C 2.537 177.474 174.990 -0.088 0.000 1.280 133 C CA 0.187 59.157 59.018 -0.081 0.000 1.744 133 C CB -0.886 26.703 27.740 -0.251 0.000 1.989 133 C HN 0.468 nan 8.230 nan 0.000 0.491 134 L N 1.248 122.334 121.223 -0.228 0.000 2.027 134 L HA -0.079 4.260 4.340 -0.001 0.000 0.206 134 L C 2.704 179.506 176.870 -0.114 0.000 1.074 134 L CA 1.845 56.568 54.840 -0.196 0.000 0.745 134 L CB -0.873 41.044 42.059 -0.237 0.000 0.898 134 L HN 0.371 nan 8.230 nan 0.000 0.433 135 R N -0.716 119.719 120.500 -0.108 0.000 2.285 135 R HA -0.102 4.238 4.340 -0.001 0.000 0.213 135 R C 1.645 177.862 176.300 -0.138 0.000 1.068 135 R CA 1.196 57.238 56.100 -0.095 0.000 1.004 135 R CB -0.003 30.257 30.300 -0.068 0.000 0.873 135 R HN 0.282 nan 8.270 nan 0.000 0.467 136 K N -1.393 118.889 120.400 -0.196 0.000 2.399 136 K HA 0.135 4.455 4.320 -0.001 0.000 0.196 136 K C -0.063 176.168 176.600 -0.615 0.000 1.103 136 K CA 0.127 56.188 56.287 -0.376 0.000 0.986 136 K CB 0.444 32.677 32.500 -0.445 0.000 0.952 136 K HN 0.025 nan 8.250 nan 0.000 0.541 137 Y N -1.063 119.195 120.300 -0.071 0.000 3.305 137 Y HA 0.421 4.971 4.550 -0.001 0.000 0.323 137 Y C 1.574 177.430 175.900 -0.074 0.000 1.478 137 Y CA -0.376 57.686 58.100 -0.063 0.000 0.782 137 Y CB 0.437 38.857 38.460 -0.068 0.000 1.178 137 Y HN -0.118 nan 8.280 nan 0.000 0.810 138 G N -0.893 107.963 108.800 0.094 0.000 3.941 138 G HA2 0.219 4.179 3.960 -0.001 0.000 0.222 138 G HA3 0.219 4.179 3.960 -0.001 0.000 0.222 138 G C -1.032 173.852 174.900 -0.027 0.000 1.118 138 G CA -0.027 45.075 45.100 0.004 0.000 0.880 138 G HN 0.612 nan 8.290 nan 0.000 0.546 139 N N -1.898 116.779 118.700 -0.039 0.000 2.934 139 N HA 0.547 5.286 4.740 -0.001 0.000 0.253 139 N C 0.708 176.124 175.510 -0.157 0.000 1.466 139 N CA -0.179 52.819 53.050 -0.086 0.000 0.858 139 N CB 1.011 39.464 38.487 -0.057 0.000 1.459 139 N HN 0.001 nan 8.380 nan 0.000 0.532 140 A N -0.439 122.272 122.820 -0.181 0.000 2.235 140 A HA 0.008 4.328 4.320 -0.001 0.000 0.208 140 A C 1.165 178.660 177.584 -0.148 0.000 1.172 140 A CA 0.305 52.204 52.037 -0.230 0.000 0.786 140 A CB -0.961 17.956 19.000 -0.137 0.000 0.804 140 A HN 0.625 nan 8.150 nan 0.000 0.479 141 N N 0.563 119.115 118.700 -0.247 0.000 2.036 141 N HA -0.166 4.573 4.740 -0.001 0.000 0.195 141 N C 1.682 176.691 175.510 -0.834 0.000 1.037 141 N CA 1.729 54.446 53.050 -0.555 0.000 0.855 141 N CB -0.603 37.571 38.487 -0.522 0.000 1.033 141 N HN 0.259 nan 8.380 nan 0.000 0.423 142 V N -0.023 119.577 119.914 -0.524 0.000 2.392 142 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 142 V C 1.964 178.012 176.094 -0.077 0.000 1.059 142 V CA 1.495 63.576 62.300 -0.365 0.000 1.051 142 V CB -0.550 30.997 31.823 -0.460 0.000 0.658 142 V HN 0.477 nan 8.190 nan 0.000 0.455 143 W N 1.261 122.388 121.300 -0.287 0.000 2.436 143 W HA -0.167 4.493 4.660 -0.000 0.000 0.284 143 W C 2.460 178.945 176.519 -0.056 0.000 1.225 143 W CA 1.707 58.937 57.345 -0.193 0.000 1.271 143 W CB 0.053 29.313 29.460 -0.334 0.000 1.114 143 W HN 0.159 nan 8.180 nan 0.000 0.559 144 K N -0.616 119.790 120.400 0.009 0.000 2.103 144 K HA -0.183 4.137 4.320 -0.001 0.000 0.204 144 K C 1.859 178.362 176.600 -0.162 0.000 1.052 144 K CA 1.885 58.100 56.287 -0.121 0.000 0.945 144 K CB -1.027 31.450 32.500 -0.039 0.000 0.722 144 K HN 0.376 nan 8.250 nan 0.000 0.443 145 Y N -0.920 119.275 120.300 -0.175 0.000 2.181 145 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 145 Y C 1.861 177.523 175.900 -0.397 0.000 1.146 145 Y CA 0.528 58.452 58.100 -0.294 0.000 1.164 145 Y CB -0.123 38.105 38.460 -0.386 0.000 0.982 145 Y HN -0.003 nan 8.280 nan 0.000 0.515 146 F N 0.146 119.976 119.950 -0.199 0.000 2.206 146 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 146 F C 2.736 177.857 175.800 -1.131 0.000 1.090 146 F CA 1.666 59.356 58.000 -0.517 0.000 1.323 146 F CB -0.996 37.868 39.000 -0.226 0.000 1.028 146 F HN 0.027 nan 8.300 nan 0.000 0.492 147 T N -3.422 110.716 114.554 -0.693 0.000 2.995 147 T HA -0.103 4.247 4.350 -0.001 0.000 0.269 147 T C 1.419 175.947 174.700 -0.286 0.000 1.091 147 T CA 1.322 63.043 62.100 -0.632 0.000 1.128 147 T CB -0.308 68.074 68.868 -0.809 0.000 0.891 147 T HN 0.043 nan 8.240 nan 0.000 0.492 148 D N 0.877 121.150 120.400 -0.212 0.000 2.162 148 D HA 0.087 4.727 4.640 -0.001 0.000 0.203 148 D C 1.906 178.271 176.300 0.107 0.000 0.967 148 D CA 0.308 54.305 54.000 -0.004 0.000 0.840 148 D CB -0.353 40.463 40.800 0.027 0.000 0.972 148 D HN 0.278 nan 8.370 nan 0.000 0.482 149 L N 0.257 121.458 121.223 -0.037 0.000 2.046 149 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 149 L C 1.670 178.731 176.870 0.318 0.000 1.077 149 L CA 1.505 56.386 54.840 0.069 0.000 0.747 149 L CB -0.773 41.261 42.059 -0.042 0.000 0.896 149 L HN -0.122 nan 8.230 nan 0.000 0.432 150 F N 0.163 120.233 119.950 0.200 0.000 2.346 150 F HA -0.178 4.348 4.527 -0.001 0.000 0.301 150 F C 2.147 178.036 175.800 0.149 0.000 1.070 150 F CA 0.878 58.978 58.000 0.167 0.000 1.407 150 F CB -1.405 37.668 39.000 0.122 0.000 1.072 150 F HN 0.248 nan 8.300 nan 0.000 0.543 151 D N -1.566 119.030 120.400 0.328 0.000 2.269 151 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 151 D C 1.741 178.058 176.300 0.028 0.000 0.963 151 D CA 1.047 55.123 54.000 0.127 0.000 0.864 151 D CB -0.303 40.502 40.800 0.008 0.000 0.936 151 D HN 0.283 nan 8.370 nan 0.000 0.505 152 Y N 0.090 120.467 120.300 0.128 0.000 2.482 152 Y HA 0.234 4.784 4.550 -0.001 0.000 0.270 152 Y C 0.726 176.698 175.900 0.120 0.000 1.152 152 Y CA -0.223 57.941 58.100 0.106 0.000 1.292 152 Y CB -0.198 38.312 38.460 0.084 0.000 1.070 152 Y HN -0.153 nan 8.280 nan 0.000 0.528 153 L N 2.753 124.140 121.223 0.274 0.000 2.455 153 L HA 0.126 4.466 4.340 -0.001 0.000 0.272 153 L C -2.153 174.807 176.870 0.150 0.000 1.174 153 L CA -1.830 53.137 54.840 0.212 0.000 0.869 153 L CB 0.177 42.361 42.059 0.207 0.000 1.130 153 L HN -0.155 nan 8.230 nan 0.000 0.474 154 P HA 0.006 nan 4.420 nan 0.000 0.266 154 P C 0.360 177.719 177.300 0.099 0.000 1.195 154 P CA 0.110 63.280 63.100 0.118 0.000 0.768 154 P CB 0.550 32.323 31.700 0.122 0.000 0.838 155 L N 0.484 121.763 121.223 0.094 0.000 2.509 155 L HA 0.166 4.506 4.340 -0.001 0.000 0.222 155 L C 0.985 177.895 176.870 0.066 0.000 1.123 155 L CA 0.861 55.746 54.840 0.076 0.000 0.856 155 L CB -0.175 41.938 42.059 0.090 0.000 0.985 155 L HN 0.398 nan 8.230 nan 0.000 0.456 156 T N -0.711 113.898 114.554 0.093 0.000 2.830 156 T HA 0.728 5.077 4.350 -0.001 0.000 0.322 156 T C -1.816 172.952 174.700 0.114 0.000 1.501 156 T CA -0.384 61.763 62.100 0.077 0.000 1.036 156 T CB 2.021 71.034 68.868 0.241 0.000 1.379 156 T HN 0.038 nan 8.240 nan 0.000 0.493 157 A N 2.188 125.055 122.820 0.079 0.000 2.449 157 A HA 0.878 5.197 4.320 -0.001 0.000 0.302 157 A C -1.564 176.129 177.584 0.181 0.000 1.048 157 A CA -0.679 51.430 52.037 0.120 0.000 0.708 157 A CB 1.425 20.471 19.000 0.077 0.000 1.274 157 A HN 0.898 nan 8.150 nan 0.000 0.410 158 L N 2.761 124.101 121.223 0.195 0.000 2.343 158 L HA 0.739 5.079 4.340 -0.001 0.000 0.278 158 L C -1.523 175.427 176.870 0.133 0.000 0.996 158 L CA -0.711 54.260 54.840 0.219 0.000 0.831 158 L CB 1.600 43.792 42.059 0.222 0.000 1.232 158 L HN 0.428 nan 8.230 nan 0.000 0.413 159 V N 4.032 124.017 119.914 0.119 0.000 2.383 159 V HA 0.230 4.349 4.120 -0.001 0.000 0.275 159 V C 0.198 176.336 176.094 0.073 0.000 1.036 159 V CA -0.096 62.251 62.300 0.079 0.000 0.889 159 V CB 0.896 32.756 31.823 0.061 0.000 0.985 159 V HN 0.976 nan 8.190 nan 0.000 0.459 160 D N 4.227 124.659 120.400 0.054 0.000 2.811 160 D HA -0.190 4.449 4.640 -0.001 0.000 0.231 160 D C 1.422 177.749 176.300 0.045 0.000 1.157 160 D CA 1.731 55.757 54.000 0.042 0.000 0.716 160 D CB -1.008 39.813 40.800 0.036 0.000 1.077 160 D HN 1.347 nan 8.370 nan 0.000 0.428 161 G N -1.000 107.832 108.800 0.054 0.000 2.200 161 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.267 161 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.267 161 G C 0.836 175.765 174.900 0.048 0.000 0.993 161 G CA 1.160 46.286 45.100 0.044 0.000 0.701 161 G HN 0.555 nan 8.290 nan 0.000 0.524 162 Q N -1.480 118.366 119.800 0.077 0.000 2.459 162 Q HA 0.366 4.706 4.340 -0.001 0.000 0.260 162 Q C 0.885 176.970 176.000 0.143 0.000 0.828 162 Q CA 0.023 55.879 55.803 0.089 0.000 0.987 162 Q CB 1.002 29.788 28.738 0.079 0.000 1.216 162 Q HN 0.554 nan 8.270 nan 0.000 0.558 163 I N 2.026 122.689 120.570 0.156 0.000 2.307 163 I HA 0.213 4.383 4.170 -0.001 0.000 0.289 163 I C -0.974 175.289 176.117 0.244 0.000 1.021 163 I CA -0.750 60.664 61.300 0.190 0.000 1.224 163 I CB 0.751 38.836 38.000 0.142 0.000 1.376 163 I HN 0.025 nan 8.210 nan 0.000 0.470 164 F N 7.796 127.817 119.950 0.118 0.000 2.411 164 F HA 0.430 4.956 4.527 -0.001 0.000 0.355 164 F C -0.245 175.618 175.800 0.105 0.000 1.117 164 F CA -0.933 57.145 58.000 0.129 0.000 1.139 164 F CB 0.464 39.586 39.000 0.202 0.000 1.120 164 F HN 0.354 nan 8.300 nan 0.000 0.493 165 C N 8.067 127.188 119.300 -0.299 0.000 2.379 165 C HA 0.836 5.295 4.460 -0.001 0.000 0.323 165 C C -0.215 174.485 174.990 -0.483 0.000 1.262 165 C CA -1.037 57.773 59.018 -0.346 0.000 1.581 165 C CB 0.117 27.784 27.740 -0.122 0.000 2.221 165 C HN 0.928 nan 8.230 nan 0.000 0.497 166 L N 0.297 121.260 121.223 -0.432 0.000 2.568 166 L HA 0.565 4.904 4.340 -0.001 0.000 0.257 166 L C 0.672 177.439 176.870 -0.171 0.000 1.024 166 L CA -0.690 53.972 54.840 -0.296 0.000 0.854 166 L CB 1.074 42.904 42.059 -0.382 0.000 1.460 166 L HN 0.629 nan 8.230 nan 0.000 0.409 167 H N 0.743 119.699 119.070 -0.190 0.000 2.299 167 H HA 0.126 4.682 4.556 -0.001 0.000 0.302 167 H C 1.386 176.604 175.328 -0.183 0.000 1.078 167 H CA 2.602 58.533 56.048 -0.194 0.000 1.323 167 H CB 0.193 29.803 29.762 -0.254 0.000 1.381 167 H HN 0.846 nan 8.280 nan 0.000 0.498 168 G N -1.661 106.965 108.800 -0.290 0.000 2.682 168 G HA2 0.454 4.414 3.960 -0.001 0.000 0.221 168 G HA3 0.454 4.414 3.960 -0.001 0.000 0.221 168 G C 0.374 175.258 174.900 -0.028 0.000 1.386 168 G CA 0.390 45.310 45.100 -0.301 0.000 0.909 168 G HN 0.807 nan 8.290 nan 0.000 0.558 169 G N -1.498 107.315 108.800 0.022 0.000 2.335 169 G HA2 0.391 4.351 3.960 -0.001 0.000 0.291 169 G HA3 0.391 4.351 3.960 -0.001 0.000 0.291 169 G C -1.306 173.492 174.900 -0.168 0.000 1.261 169 G CA -0.883 44.244 45.100 0.044 0.000 0.871 169 G HN 0.419 nan 8.290 nan 0.000 0.491 170 L N 0.933 121.748 121.223 -0.679 0.000 2.439 170 L HA 0.556 4.895 4.340 -0.001 0.000 0.269 170 L C 0.785 177.658 176.870 0.004 0.000 1.179 170 L CA -0.299 54.202 54.840 -0.565 0.000 0.828 170 L CB 1.367 42.796 42.059 -1.050 0.000 1.106 170 L HN 0.510 nan 8.230 nan 0.000 0.467 171 S N 1.738 117.488 115.700 0.082 0.000 2.503 171 S HA 0.493 4.963 4.470 -0.001 0.000 0.301 171 S C -1.993 172.433 174.600 -0.290 0.000 1.087 171 S CA -1.530 56.667 58.200 -0.005 0.000 1.042 171 S CB 1.819 65.024 63.200 0.007 0.000 1.043 171 S HN 0.342 nan 8.310 nan 0.000 0.489 172 P HA 0.019 nan 4.420 nan 0.000 0.226 172 P C 0.515 177.525 177.300 -0.482 0.000 1.153 172 P CA 0.585 62.925 63.100 -1.267 0.000 0.777 172 P CB -0.035 30.570 31.700 -1.825 0.000 0.794 173 S N -1.348 114.159 115.700 -0.320 0.000 2.537 173 S HA 0.372 4.842 4.470 -0.001 0.000 0.246 173 S C 0.258 174.785 174.600 -0.121 0.000 1.036 173 S CA -0.424 57.661 58.200 -0.191 0.000 1.041 173 S CB -0.743 62.363 63.200 -0.156 0.000 0.799 173 S HN -0.003 nan 8.310 nan 0.000 0.456 174 I N 1.481 122.041 120.570 -0.017 0.000 2.611 174 I HA 0.275 4.445 4.170 -0.001 0.000 0.287 174 I C -0.969 175.360 176.117 0.352 0.000 1.184 174 I CA -0.370 61.017 61.300 0.145 0.000 1.054 174 I CB 2.252 40.350 38.000 0.164 0.000 1.257 174 I HN 0.065 nan 8.210 nan 0.000 0.435 175 D N 2.408 123.141 120.400 0.556 0.000 2.454 175 D HA 0.100 4.739 4.640 -0.001 0.000 0.219 175 D C 0.704 177.115 176.300 0.184 0.000 1.081 175 D CA 0.594 54.853 54.000 0.432 0.000 0.867 175 D CB 1.248 42.228 40.800 0.299 0.000 1.054 175 D HN 0.346 nan 8.370 nan 0.000 0.500 176 T N 0.018 114.620 114.554 0.079 0.000 2.924 176 T HA 0.407 4.756 4.350 -0.001 0.000 0.291 176 T C 1.274 175.890 174.700 -0.141 0.000 1.045 176 T CA -0.603 61.345 62.100 -0.253 0.000 1.015 176 T CB 1.449 70.005 68.868 -0.519 0.000 1.103 176 T HN -0.210 nan 8.240 nan 0.000 0.496 177 L N 1.454 122.542 121.223 -0.225 0.000 2.201 177 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 177 L C 1.973 178.812 176.870 -0.052 0.000 1.105 177 L CA 0.980 55.740 54.840 -0.135 0.000 0.775 177 L CB -0.168 41.784 42.059 -0.178 0.000 0.913 177 L HN 0.659 nan 8.230 nan 0.000 0.440 178 D N -1.017 119.316 120.400 -0.112 0.000 2.149 178 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 178 D C 2.091 178.407 176.300 0.028 0.000 0.972 178 D CA 0.977 54.939 54.000 -0.065 0.000 0.835 178 D CB -0.049 40.680 40.800 -0.119 0.000 0.966 178 D HN 0.330 nan 8.370 nan 0.000 0.476 179 H N 0.618 119.701 119.070 0.021 0.000 2.352 179 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 179 H C 2.393 177.753 175.328 0.054 0.000 1.097 179 H CA 0.645 56.716 56.048 0.038 0.000 1.311 179 H CB -0.312 29.480 29.762 0.051 0.000 1.377 179 H HN 0.249 nan 8.280 nan 0.000 0.504 180 I N 0.373 121.066 120.570 0.205 0.000 2.252 180 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 180 I C 2.497 178.691 176.117 0.128 0.000 1.102 180 I CA 0.888 62.288 61.300 0.167 0.000 1.385 180 I CB -0.196 37.922 38.000 0.196 0.000 1.064 180 I HN 0.107 nan 8.210 nan 0.000 0.414 181 R N 0.913 121.476 120.500 0.105 0.000 2.193 181 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 181 R C 2.238 178.582 176.300 0.074 0.000 1.110 181 R CA 1.280 57.430 56.100 0.083 0.000 0.988 181 R CB -0.365 29.971 30.300 0.060 0.000 0.871 181 R HN 0.371 nan 8.270 nan 0.000 0.458 182 A N 1.146 124.015 122.820 0.083 0.000 2.067 182 A HA 0.069 4.389 4.320 -0.001 0.000 0.217 182 A C 1.095 178.715 177.584 0.059 0.000 1.156 182 A CA 0.202 52.282 52.037 0.071 0.000 0.683 182 A CB -0.086 18.967 19.000 0.088 0.000 0.808 182 A HN 0.084 nan 8.150 nan 0.000 0.455 183 L N 0.556 121.819 121.223 0.067 0.000 2.467 183 L HA 0.125 4.465 4.340 -0.001 0.000 0.270 183 L C -0.036 176.858 176.870 0.040 0.000 1.205 183 L CA -0.386 54.485 54.840 0.052 0.000 0.828 183 L CB 0.242 42.340 42.059 0.065 0.000 1.101 183 L HN 0.184 nan 8.230 nan 0.000 0.479 184 D N 1.185 121.600 120.400 0.025 0.000 2.380 184 D HA 0.129 4.769 4.640 -0.001 0.000 0.230 184 D C 0.947 177.250 176.300 0.004 0.000 1.154 184 D CA -0.518 53.487 54.000 0.009 0.000 0.859 184 D CB 0.889 41.688 40.800 -0.001 0.000 1.045 184 D HN 0.476 nan 8.370 nan 0.000 0.495 185 R N 3.941 124.443 120.500 0.003 0.000 2.210 185 R HA 0.100 4.439 4.340 -0.001 0.000 0.203 185 R C 1.133 177.405 176.300 -0.047 0.000 1.010 185 R CA -0.113 55.989 56.100 0.003 0.000 1.008 185 R CB -0.112 30.206 30.300 0.030 0.000 0.923 185 R HN 0.346 nan 8.270 nan 0.000 0.469 186 L N 3.600 124.758 121.223 -0.109 0.000 2.505 186 L HA 0.084 4.424 4.340 -0.001 0.000 0.275 186 L C -1.218 175.560 176.870 -0.152 0.000 1.264 186 L CA 1.078 55.774 54.840 -0.241 0.000 1.148 186 L CB -0.941 40.935 42.059 -0.303 0.000 1.377 186 L HN 0.670 nan 8.230 nan 0.000 0.442 187 Q N 1.803 121.546 119.800 -0.095 0.000 3.044 187 Q HA 0.234 4.574 4.340 -0.001 0.000 0.299 187 Q C -1.349 174.659 176.000 0.014 0.000 0.896 187 Q CA -0.914 54.867 55.803 -0.035 0.000 0.802 187 Q CB 0.668 29.392 28.738 -0.024 0.000 1.649 187 Q HN 0.413 nan 8.270 nan 0.000 0.483 188 E N 0.337 120.558 120.200 0.035 0.000 2.404 188 E HA 0.310 4.660 4.350 -0.001 0.000 0.261 188 E C -0.729 175.916 176.600 0.076 0.000 1.074 188 E CA -0.446 55.999 56.400 0.075 0.000 0.917 188 E CB 1.085 30.835 29.700 0.084 0.000 0.965 188 E HN 0.416 nan 8.360 nan 0.000 0.433 189 V N 5.973 125.961 119.914 0.123 0.000 2.493 189 V HA 0.102 4.221 4.120 -0.001 0.000 0.292 189 V C -1.883 174.281 176.094 0.117 0.000 1.016 189 V CA -0.894 61.492 62.300 0.145 0.000 1.097 189 V CB 0.124 32.084 31.823 0.228 0.000 0.947 189 V HN 0.774 nan 8.190 nan 0.000 0.479 190 P HA 0.219 nan 4.420 nan 0.000 0.274 190 P C 0.400 177.733 177.300 0.055 0.000 1.237 190 P CA -0.339 62.744 63.100 -0.029 0.000 0.793 190 P CB 0.458 32.146 31.700 -0.021 0.000 0.977 191 H N -0.361 118.691 119.070 -0.029 0.000 2.555 191 H HA 0.200 4.756 4.556 -0.001 0.000 0.269 191 H C 0.144 175.401 175.328 -0.118 0.000 0.988 191 H CA 0.750 56.736 56.048 -0.104 0.000 1.178 191 H CB 0.149 29.852 29.762 -0.098 0.000 1.373 191 H HN 0.494 nan 8.280 nan 0.000 0.588 192 E N -1.185 119.039 120.200 0.039 0.000 2.392 192 E HA 0.492 4.842 4.350 -0.001 0.000 0.279 192 E C -0.258 176.359 176.600 0.027 0.000 0.964 192 E CA -0.322 56.086 56.400 0.013 0.000 0.777 192 E CB 3.194 32.898 29.700 0.007 0.000 1.249 192 E HN 0.268 nan 8.360 nan 0.000 0.449 193 G N 1.438 110.266 108.800 0.046 0.000 2.525 193 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.685 193 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.685 193 G C -2.339 172.598 174.900 0.062 0.000 1.290 193 G CA -0.487 44.638 45.100 0.042 0.000 0.915 193 G HN 0.388 nan 8.290 nan 0.000 0.548 194 P HA -0.261 nan 4.420 nan 0.000 0.212 194 P C 2.111 179.463 177.300 0.087 0.000 1.178 194 P CA 2.528 65.659 63.100 0.052 0.000 0.915 194 P CB -0.053 31.666 31.700 0.031 0.000 0.788 195 M N -0.608 119.041 119.600 0.082 0.000 2.106 195 M HA -0.202 4.277 4.480 -0.001 0.000 0.259 195 M C 2.485 178.866 176.300 0.135 0.000 1.068 195 M CA 2.180 57.539 55.300 0.098 0.000 1.100 195 M CB -0.822 31.825 32.600 0.079 0.000 1.351 195 M HN 0.033 nan 8.290 nan 0.000 0.404 196 C N 1.077 120.465 119.300 0.146 0.000 2.436 196 C HA -0.187 4.273 4.460 -0.001 0.000 0.277 196 C C 2.076 177.236 174.990 0.284 0.000 1.241 196 C CA 1.916 61.067 59.018 0.222 0.000 1.721 196 C CB -1.279 26.536 27.740 0.125 0.000 2.043 196 C HN 0.650 nan 8.230 nan 0.000 0.472 197 D N 0.751 121.277 120.400 0.209 0.000 2.116 197 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 197 D C 2.052 178.466 176.300 0.191 0.000 0.998 197 D CA 1.440 55.581 54.000 0.235 0.000 0.836 197 D CB -0.599 40.332 40.800 0.217 0.000 0.951 197 D HN 0.543 nan 8.370 nan 0.000 0.449 198 L N -0.435 120.869 121.223 0.135 0.000 2.127 198 L HA -0.174 4.166 4.340 -0.001 0.000 0.211 198 L C 1.691 178.582 176.870 0.035 0.000 1.089 198 L CA 0.565 55.453 54.840 0.081 0.000 0.757 198 L CB -0.137 41.979 42.059 0.095 0.000 0.899 198 L HN 0.085 nan 8.230 nan 0.000 0.434 199 L N -2.942 118.318 121.223 0.060 0.000 2.585 199 L HA 0.024 4.364 4.340 -0.001 0.000 0.226 199 L C 1.236 177.916 176.870 -0.318 0.000 1.113 199 L CA 1.059 55.852 54.840 -0.077 0.000 0.876 199 L CB -0.166 41.852 42.059 -0.067 0.000 1.072 199 L HN 0.224 nan 8.230 nan 0.000 0.468 200 W N -2.029 119.196 121.300 -0.125 0.000 2.942 200 W HA 0.264 4.923 4.660 -0.001 0.000 0.260 200 W C 1.357 177.905 176.519 0.048 0.000 1.101 200 W CA -0.077 57.204 57.345 -0.106 0.000 1.436 200 W CB 0.164 29.649 29.460 0.041 0.000 0.883 200 W HN -0.262 nan 8.180 nan 0.000 0.646 201 S N 1.606 117.498 115.700 0.321 0.000 2.569 201 S HA 0.067 4.537 4.470 -0.001 0.000 0.274 201 S C -0.328 174.531 174.600 0.430 0.000 1.353 201 S CA 0.201 58.654 58.200 0.423 0.000 1.023 201 S CB 0.281 63.770 63.200 0.483 0.000 0.876 201 S HN -0.012 nan 8.310 nan 0.000 0.540 202 D N 2.027 122.680 120.400 0.422 0.000 2.780 202 D HA 0.368 5.008 4.640 -0.001 0.000 0.242 202 D C -2.650 173.510 176.300 -0.233 0.000 1.135 202 D CA -1.381 52.729 54.000 0.183 0.000 0.859 202 D CB 1.977 42.842 40.800 0.108 0.000 1.530 202 D HN 0.195 nan 8.370 nan 0.000 0.493 203 P HA 0.160 nan 4.420 nan 0.000 0.271 203 P C -0.581 176.400 177.300 -0.532 0.000 1.218 203 P CA -0.032 62.360 63.100 -1.181 0.000 0.780 203 P CB 1.571 32.687 31.700 -0.974 0.000 0.901 204 D N -0.087 120.110 120.400 -0.339 0.000 2.566 204 D HA 0.174 4.814 4.640 -0.001 0.000 0.254 204 D C -0.048 176.269 176.300 0.028 0.000 1.090 204 D CA -0.385 53.548 54.000 -0.112 0.000 1.034 204 D CB 1.448 42.206 40.800 -0.070 0.000 1.434 204 D HN 0.312 nan 8.370 nan 0.000 0.509 205 D N -0.129 120.270 120.400 -0.000 0.000 2.424 205 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 205 D C -0.097 176.197 176.300 -0.010 0.000 1.150 205 D CA -0.184 53.825 54.000 0.016 0.000 0.831 205 D CB 0.478 41.276 40.800 -0.003 0.000 0.981 205 D HN 0.100 nan 8.370 nan 0.000 0.500 206 R N 0.334 120.824 120.500 -0.016 0.000 2.532 206 R HA 0.586 4.926 4.340 -0.001 0.000 0.295 206 R C 0.582 176.856 176.300 -0.044 0.000 0.968 206 R CA -0.779 55.310 56.100 -0.018 0.000 0.916 206 R CB 1.928 32.231 30.300 0.005 0.000 1.124 206 R HN -0.005 nan 8.270 nan 0.000 0.463 207 G N 0.281 109.051 108.800 -0.050 0.000 2.606 207 G HA2 0.421 4.381 3.960 -0.001 0.000 0.252 207 G HA3 0.421 4.381 3.960 -0.001 0.000 0.252 207 G C 0.388 175.245 174.900 -0.072 0.000 1.206 207 G CA 0.381 45.431 45.100 -0.083 0.000 0.861 207 G HN 0.776 nan 8.290 nan 0.000 0.561 208 G N -0.449 108.269 108.800 -0.136 0.000 2.601 208 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.252 208 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.252 208 G C -0.294 174.485 174.900 -0.203 0.000 1.294 208 G CA 0.209 45.214 45.100 -0.157 0.000 0.912 208 G HN 0.875 nan 8.290 nan 0.000 0.574 209 W N 0.508 121.852 121.300 0.073 0.000 2.417 209 W HA 0.605 5.265 4.660 -0.001 0.000 0.317 209 W C 0.715 177.318 176.519 0.140 0.000 1.121 209 W CA 0.335 57.743 57.345 0.105 0.000 1.208 209 W CB 1.755 31.209 29.460 -0.008 0.000 1.253 209 W HN 0.909 nan 8.180 nan 0.000 0.533 210 G N 1.831 110.889 108.800 0.431 0.000 2.600 210 G HA2 0.710 4.670 3.960 -0.001 0.000 0.303 210 G HA3 0.710 4.670 3.960 -0.001 0.000 0.303 210 G C -1.333 173.771 174.900 0.340 0.000 1.253 210 G CA -1.189 44.094 45.100 0.304 0.000 0.974 210 G HN 0.430 nan 8.290 nan 0.000 0.483 211 I N 1.349 122.045 120.570 0.209 0.000 2.471 211 I HA 0.151 4.320 4.170 -0.001 0.000 0.286 211 I C 1.069 177.248 176.117 0.103 0.000 1.079 211 I CA 0.014 61.394 61.300 0.132 0.000 1.398 211 I CB 1.462 39.508 38.000 0.076 0.000 1.403 211 I HN 0.354 nan 8.210 nan 0.000 0.530 212 S N 8.534 124.272 115.700 0.064 0.000 2.531 212 S HA 0.262 4.732 4.470 -0.001 0.000 0.279 212 S C -1.004 173.627 174.600 0.051 0.000 1.305 212 S CA -1.211 57.038 58.200 0.082 0.000 1.058 212 S CB 0.788 64.041 63.200 0.089 0.000 0.899 212 S HN 0.502 nan 8.310 nan 0.000 0.493 213 P HA 0.028 nan 4.420 nan 0.000 0.237 213 P C 0.683 178.018 177.300 0.058 0.000 1.178 213 P CA 0.441 63.569 63.100 0.047 0.000 0.766 213 P CB 0.125 31.850 31.700 0.041 0.000 0.876 214 R N -0.698 119.861 120.500 0.098 0.000 2.200 214 R HA 0.160 4.500 4.340 -0.001 0.000 0.208 214 R C 1.573 177.885 176.300 0.020 0.000 1.033 214 R CA 0.894 57.080 56.100 0.144 0.000 1.000 214 R CB -0.432 30.081 30.300 0.356 0.000 0.906 214 R HN 0.219 nan 8.270 nan 0.000 0.462 215 G N 0.103 108.871 108.800 -0.053 0.000 2.157 215 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.239 215 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.239 215 G C -0.074 174.653 174.900 -0.289 0.000 0.982 215 G CA -0.059 44.949 45.100 -0.152 0.000 0.650 215 G HN 0.629 nan 8.290 nan 0.000 0.527 216 A N -1.311 121.332 122.820 -0.295 0.000 2.604 216 A HA 1.072 5.392 4.320 -0.001 0.000 0.295 216 A C 1.153 178.652 177.584 -0.141 0.000 1.067 216 A CA 1.244 53.029 52.037 -0.419 0.000 0.683 216 A CB 0.850 19.218 19.000 -1.053 0.000 1.281 216 A HN 2.327 nan 8.150 nan 0.000 0.407 217 G N -0.603 108.124 108.800 -0.122 0.000 2.645 217 G HA2 0.124 4.084 3.960 -0.001 0.000 0.239 217 G HA3 0.124 4.084 3.960 -0.001 0.000 0.239 217 G C -0.610 174.227 174.900 -0.105 0.000 1.331 217 G CA 0.514 45.661 45.100 0.078 0.000 0.890 217 G HN 1.815 nan 8.290 nan 0.000 0.572 218 Y N -1.086 119.387 120.300 0.289 0.000 2.689 218 Y HA 0.661 5.211 4.550 -0.000 0.000 0.333 218 Y C 0.790 176.948 175.900 0.430 0.000 1.190 218 Y CA -0.078 58.227 58.100 0.342 0.000 1.063 218 Y CB 1.764 40.494 38.460 0.449 0.000 1.294 218 Y HN 1.055 nan 8.280 nan 0.000 0.466 219 T N -0.458 114.435 114.554 0.566 0.000 2.902 219 T HA 0.788 5.138 4.350 -0.001 0.000 0.283 219 T C -0.992 173.980 174.700 0.454 0.000 1.009 219 T CA -0.571 61.757 62.100 0.379 0.000 1.051 219 T CB 0.667 69.645 68.868 0.184 0.000 0.999 219 T HN 0.496 nan 8.240 nan 0.000 0.474 220 F N -0.717 119.283 119.950 0.083 0.000 2.578 220 F HA 0.847 5.374 4.527 -0.001 0.000 0.311 220 F C 0.101 175.853 175.800 -0.081 0.000 1.094 220 F CA -1.302 56.572 58.000 -0.210 0.000 0.923 220 F CB 1.129 39.851 39.000 -0.464 0.000 1.230 220 F HN 0.903 nan 8.300 nan 0.000 0.450 221 G N 0.903 109.603 108.800 -0.165 0.000 2.531 221 G HA2 0.265 4.225 3.960 -0.001 0.000 0.313 221 G HA3 0.265 4.225 3.960 -0.001 0.000 0.313 221 G C 0.086 174.561 174.900 -0.708 0.000 1.238 221 G CA -0.644 44.261 45.100 -0.326 0.000 0.994 221 G HN 0.945 nan 8.290 nan 0.000 0.493 222 Q N -0.518 118.642 119.800 -1.068 0.000 2.077 222 Q HA -0.220 4.120 4.340 -0.001 0.000 0.206 222 Q C 2.152 177.951 176.000 -0.334 0.000 0.989 222 Q CA 2.452 57.727 55.803 -0.880 0.000 0.853 222 Q CB -0.172 28.313 28.738 -0.422 0.000 0.907 222 Q HN 0.771 nan 8.270 nan 0.000 0.418 223 D N -0.044 120.213 120.400 -0.238 0.000 2.158 223 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 223 D C 1.827 178.068 176.300 -0.099 0.000 0.995 223 D CA 1.389 55.310 54.000 -0.130 0.000 0.846 223 D CB -0.506 40.227 40.800 -0.112 0.000 0.941 223 D HN 0.468 nan 8.370 nan 0.000 0.456 224 I N 0.776 121.252 120.570 -0.156 0.000 2.353 224 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 224 I C 2.612 178.750 176.117 0.035 0.000 1.119 224 I CA 0.654 61.872 61.300 -0.135 0.000 1.417 224 I CB -0.102 37.627 38.000 -0.452 0.000 1.078 224 I HN -0.047 nan 8.210 nan 0.000 0.421 225 S N 0.379 116.147 115.700 0.114 0.000 2.345 225 S HA -0.197 4.273 4.470 -0.001 0.000 0.220 225 S C 1.866 176.604 174.600 0.231 0.000 1.031 225 S CA 1.288 59.649 58.200 0.268 0.000 0.996 225 S CB -0.259 63.198 63.200 0.428 0.000 0.882 225 S HN 0.413 nan 8.310 nan 0.000 0.445 226 E N 0.550 120.830 120.200 0.133 0.000 2.065 226 E HA -0.168 4.181 4.350 -0.001 0.000 0.201 226 E C 2.218 178.898 176.600 0.133 0.000 1.016 226 E CA 1.807 58.276 56.400 0.115 0.000 0.818 226 E CB -0.314 29.413 29.700 0.044 0.000 0.749 226 E HN 0.431 nan 8.360 nan 0.000 0.453 227 T N 0.477 115.095 114.554 0.106 0.000 2.708 227 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 227 T C 1.531 176.327 174.700 0.160 0.000 1.037 227 T CA 1.241 63.405 62.100 0.107 0.000 1.146 227 T CB -0.434 68.487 68.868 0.089 0.000 0.865 227 T HN 0.178 nan 8.240 nan 0.000 0.435 228 F N 2.412 122.401 119.950 0.065 0.000 2.186 228 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 228 F C 2.088 177.919 175.800 0.051 0.000 1.090 228 F CA 0.908 58.939 58.000 0.052 0.000 1.307 228 F CB -0.253 38.771 39.000 0.040 0.000 1.019 228 F HN 0.031 nan 8.300 nan 0.000 0.489 229 N N -0.623 118.204 118.700 0.212 0.000 2.142 229 N HA -0.206 4.534 4.740 -0.001 0.000 0.186 229 N C 2.068 177.592 175.510 0.024 0.000 1.023 229 N CA 1.396 54.524 53.050 0.131 0.000 0.852 229 N CB -0.853 37.758 38.487 0.207 0.000 0.998 229 N HN 0.431 nan 8.380 nan 0.000 0.424 230 H N 0.849 119.908 119.070 -0.018 0.000 2.326 230 H HA 0.076 4.631 4.556 -0.001 0.000 0.301 230 H C 1.593 176.865 175.328 -0.093 0.000 1.081 230 H CA 1.624 57.650 56.048 -0.037 0.000 1.334 230 H CB -0.029 29.726 29.762 -0.012 0.000 1.385 230 H HN 0.139 nan 8.280 nan 0.000 0.504 231 A N 0.898 123.739 122.820 0.034 0.000 2.024 231 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 231 A C 1.932 179.359 177.584 -0.261 0.000 1.164 231 A CA 1.576 53.563 52.037 -0.084 0.000 0.643 231 A CB -0.221 18.719 19.000 -0.099 0.000 0.806 231 A HN 0.564 nan 8.150 nan 0.000 0.451 232 N N -1.112 117.373 118.700 -0.359 0.000 2.203 232 N HA 0.178 4.917 4.740 -0.001 0.000 0.207 232 N C 0.817 176.179 175.510 -0.246 0.000 1.130 232 N CA 0.710 53.531 53.050 -0.382 0.000 0.861 232 N CB 0.608 38.705 38.487 -0.650 0.000 1.005 232 N HN 0.544 nan 8.380 nan 0.000 0.507 233 G N 1.677 110.350 108.800 -0.210 0.000 2.273 233 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.280 233 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.280 233 G C -0.178 174.680 174.900 -0.071 0.000 1.047 233 G CA 0.233 45.246 45.100 -0.144 0.000 0.869 233 G HN 0.252 nan 8.290 nan 0.000 0.502 234 L N -0.690 120.507 121.223 -0.043 0.000 2.322 234 L HA 0.563 4.903 4.340 -0.001 0.000 0.279 234 L C 1.545 178.472 176.870 0.095 0.000 1.036 234 L CA -0.490 54.381 54.840 0.052 0.000 0.807 234 L CB 1.676 43.799 42.059 0.107 0.000 1.226 234 L HN 0.141 nan 8.230 nan 0.000 0.433 235 T N 1.237 115.869 114.554 0.130 0.000 3.037 235 T HA 0.293 4.643 4.350 -0.001 0.000 0.252 235 T C -0.046 174.777 174.700 0.204 0.000 1.073 235 T CA 0.193 62.382 62.100 0.149 0.000 1.091 235 T CB 0.199 69.159 68.868 0.153 0.000 0.935 235 T HN 0.368 nan 8.240 nan 0.000 0.488 236 L N 0.131 121.494 121.223 0.234 0.000 2.724 236 L HA 0.589 4.929 4.340 -0.001 0.000 0.258 236 L C -2.155 174.891 176.870 0.293 0.000 0.967 236 L CA -0.892 54.112 54.840 0.273 0.000 0.891 236 L CB 1.691 43.919 42.059 0.282 0.000 1.456 236 L HN -0.195 nan 8.230 nan 0.000 0.416 237 V N 2.734 122.823 119.914 0.291 0.000 2.357 237 V HA 0.636 4.755 4.120 -0.001 0.000 0.284 237 V C -0.084 176.086 176.094 0.127 0.000 1.018 237 V CA -0.239 62.221 62.300 0.267 0.000 0.841 237 V CB 1.350 33.359 31.823 0.310 0.000 0.991 237 V HN 0.769 nan 8.190 nan 0.000 0.437 238 S N 6.295 122.018 115.700 0.038 0.000 2.438 238 S HA 0.805 5.274 4.470 -0.001 0.000 0.316 238 S C -0.278 174.264 174.600 -0.097 0.000 1.084 238 S CA -0.766 57.413 58.200 -0.035 0.000 1.107 238 S CB 0.387 63.567 63.200 -0.034 0.000 0.981 238 S HN 0.899 nan 8.310 nan 0.000 0.466 239 R N 3.297 123.742 120.500 -0.092 0.000 2.947 239 R HA 0.992 5.331 4.340 -0.001 0.000 0.253 239 R C -0.089 176.136 176.300 -0.125 0.000 1.208 239 R CA -0.458 55.568 56.100 -0.123 0.000 1.012 239 R CB 0.320 30.562 30.300 -0.097 0.000 1.267 239 R HN 0.551 nan 8.270 nan 0.000 0.473 240 A N -1.471 121.238 122.820 -0.185 0.000 2.841 240 A HA 0.447 4.766 4.320 -0.001 0.000 0.188 240 A C 0.235 177.713 177.584 -0.178 0.000 1.149 240 A CA 0.711 52.656 52.037 -0.154 0.000 1.384 240 A CB -0.793 18.112 19.000 -0.157 0.000 1.874 240 A HN 1.062 nan 8.150 nan 0.000 0.643 241 H N -1.028 117.748 119.070 -0.490 0.000 5.013 241 H HA -0.195 4.361 4.556 -0.001 0.000 0.092 241 H C 0.301 175.585 175.328 -0.074 0.000 0.584 241 H CA 2.362 58.148 56.048 -0.436 0.000 1.167 241 H CB -0.907 28.422 29.762 -0.723 0.000 0.604 241 H HN 0.570 nan 8.280 nan 0.000 0.631 242 Q N 0.340 120.069 119.800 -0.117 0.000 2.282 242 Q HA 0.422 4.762 4.340 -0.001 0.000 0.260 242 Q C -0.564 175.137 176.000 -0.499 0.000 0.964 242 Q CA -0.793 54.848 55.803 -0.270 0.000 0.880 242 Q CB 2.128 30.731 28.738 -0.226 0.000 1.286 242 Q HN 0.308 nan 8.270 nan 0.000 0.445 243 L N 3.886 124.616 121.223 -0.821 0.000 2.513 243 L HA 0.115 4.455 4.340 -0.001 0.000 0.272 243 L C -0.917 175.501 176.870 -0.754 0.000 1.187 243 L CA 0.297 54.323 54.840 -1.356 0.000 0.895 243 L CB 0.502 42.079 42.059 -0.802 0.000 1.147 243 L HN 0.392 nan 8.230 nan 0.000 0.483 244 V N 3.908 123.409 119.914 -0.689 0.000 2.409 244 V HA 0.322 4.442 4.120 -0.001 0.000 0.290 244 V C 1.027 176.946 176.094 -0.291 0.000 1.017 244 V CA -0.753 61.325 62.300 -0.369 0.000 0.841 244 V CB 1.089 32.748 31.823 -0.273 0.000 1.003 244 V HN 0.954 nan 8.190 nan 0.000 0.426 245 M N 2.475 121.932 119.600 -0.239 0.000 2.116 245 M HA -0.121 4.358 4.480 -0.001 0.000 0.255 245 M C 1.662 177.873 176.300 -0.148 0.000 1.075 245 M CA 1.883 57.079 55.300 -0.172 0.000 1.087 245 M CB -0.434 32.082 32.600 -0.141 0.000 1.340 245 M HN 0.793 nan 8.290 nan 0.000 0.402 246 E N -1.111 118.982 120.200 -0.179 0.000 2.494 246 E HA 0.175 4.525 4.350 -0.001 0.000 0.193 246 E C 1.596 178.116 176.600 -0.134 0.000 1.074 246 E CA 0.721 57.017 56.400 -0.173 0.000 0.867 246 E CB -0.390 29.147 29.700 -0.270 0.000 0.924 246 E HN 0.680 nan 8.360 nan 0.000 0.502 247 G N 1.562 110.294 108.800 -0.114 0.000 2.550 247 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.233 247 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.233 247 G C 0.136 175.053 174.900 0.028 0.000 1.170 247 G CA 0.755 45.831 45.100 -0.040 0.000 0.693 247 G HN 0.403 nan 8.290 nan 0.000 0.512 248 Y N 0.307 120.474 120.300 -0.223 0.000 2.588 248 Y HA 0.787 5.337 4.550 -0.001 0.000 0.343 248 Y C -0.999 174.663 175.900 -0.396 0.000 1.065 248 Y CA -1.526 56.369 58.100 -0.341 0.000 1.038 248 Y CB 1.258 39.412 38.460 -0.510 0.000 1.297 248 Y HN 0.439 nan 8.280 nan 0.000 0.467 249 N N 1.779 120.188 118.700 -0.485 0.000 2.455 249 N HA 0.334 5.073 4.740 -0.001 0.000 0.285 249 N C -2.306 173.009 175.510 -0.326 0.000 1.080 249 N CA -0.465 52.302 53.050 -0.472 0.000 0.932 249 N CB 1.318 39.619 38.487 -0.309 0.000 1.610 249 N HN 0.770 nan 8.380 nan 0.000 0.493 250 W N 3.338 124.485 121.300 -0.256 0.000 2.313 250 W HA 0.573 5.233 4.660 -0.000 0.000 0.328 250 W C 0.605 177.037 176.519 -0.145 0.000 1.197 250 W CA -0.332 56.923 57.345 -0.151 0.000 1.235 250 W CB 0.898 30.294 29.460 -0.107 0.000 1.158 250 W HN 0.680 nan 8.180 nan 0.000 0.578 251 C N 0.034 119.445 119.300 0.185 0.000 3.314 251 C HA 0.479 4.938 4.460 -0.001 0.000 0.344 251 C C -0.560 174.501 174.990 0.119 0.000 1.461 251 C CA -0.989 58.050 59.018 0.036 0.000 1.249 251 C CB 1.121 28.753 27.740 -0.180 0.000 1.632 251 C HN 0.893 nan 8.230 nan 0.000 0.452 252 H N 0.175 119.259 119.070 0.023 0.000 2.677 252 H HA -0.103 4.452 4.556 -0.001 0.000 0.321 252 H C 0.333 175.686 175.328 0.042 0.000 1.171 252 H CA 2.095 58.159 56.048 0.027 0.000 1.139 252 H CB -1.837 27.957 29.762 0.054 0.000 1.515 252 H HN 1.293 nan 8.280 nan 0.000 0.423 253 D N 0.224 120.700 120.400 0.126 0.000 2.701 253 D HA -0.273 4.366 4.640 -0.001 0.000 0.235 253 D C 0.144 176.461 176.300 0.029 0.000 1.155 253 D CA 1.439 55.467 54.000 0.046 0.000 0.649 253 D CB -0.425 40.395 40.800 0.032 0.000 1.050 253 D HN 0.757 nan 8.370 nan 0.000 0.425 254 R N -1.618 118.910 120.500 0.047 0.000 3.770 254 R HA -0.244 4.096 4.340 -0.001 0.000 0.305 254 R C 0.330 176.745 176.300 0.192 0.000 1.184 254 R CA 0.955 57.067 56.100 0.020 0.000 0.823 254 R CB -2.117 27.926 30.300 -0.429 0.000 1.285 254 R HN 0.505 nan 8.270 nan 0.000 0.499 255 N N 0.126 118.975 118.700 0.249 0.000 2.392 255 N HA 0.046 4.785 4.740 -0.001 0.000 0.177 255 N C 0.140 175.841 175.510 0.318 0.000 1.066 255 N CA 0.671 53.886 53.050 0.275 0.000 0.895 255 N CB 0.759 39.407 38.487 0.270 0.000 0.988 255 N HN -0.050 nan 8.380 nan 0.000 0.457 256 V N 0.977 121.078 119.914 0.310 0.000 2.760 256 V HA 0.410 4.530 4.120 -0.001 0.000 0.309 256 V C -0.641 175.558 176.094 0.176 0.000 1.077 256 V CA -0.821 61.604 62.300 0.208 0.000 0.910 256 V CB 2.814 34.676 31.823 0.065 0.000 1.008 256 V HN -0.283 nan 8.190 nan 0.000 0.424 257 V N 3.416 123.336 119.914 0.009 0.000 2.709 257 V HA 0.690 4.810 4.120 -0.001 0.000 0.308 257 V C -0.283 175.698 176.094 -0.188 0.000 1.062 257 V CA 0.055 62.216 62.300 -0.231 0.000 0.901 257 V CB 2.740 34.165 31.823 -0.663 0.000 1.003 257 V HN 0.997 nan 8.190 nan 0.000 0.425 258 T N 7.836 122.266 114.554 -0.207 0.000 2.794 258 T HA 0.643 4.992 4.350 -0.001 0.000 0.280 258 T C -0.424 174.209 174.700 -0.112 0.000 0.987 258 T CA -0.069 61.943 62.100 -0.145 0.000 0.993 258 T CB 0.900 69.678 68.868 -0.149 0.000 0.939 258 T HN 0.505 nan 8.240 nan 0.000 0.449 259 I N 3.333 123.869 120.570 -0.057 0.000 2.410 259 I HA 0.437 4.606 4.170 -0.001 0.000 0.286 259 I C -1.126 175.013 176.117 0.037 0.000 1.009 259 I CA -0.762 60.536 61.300 -0.003 0.000 1.111 259 I CB 1.372 39.361 38.000 -0.019 0.000 1.262 259 I HN 0.530 nan 8.210 nan 0.000 0.443 260 F N 4.825 124.694 119.950 -0.135 0.000 2.427 260 F HA 0.344 4.870 4.527 -0.001 0.000 0.348 260 F C 0.750 176.445 175.800 -0.174 0.000 1.125 260 F CA -0.070 57.825 58.000 -0.176 0.000 0.989 260 F CB 1.774 40.643 39.000 -0.219 0.000 1.165 260 F HN 0.327 nan 8.300 nan 0.000 0.442 261 S N 4.106 119.576 115.700 -0.384 0.000 2.614 261 S HA 0.355 4.825 4.470 -0.001 0.000 0.230 261 S C 0.329 174.775 174.600 -0.257 0.000 0.952 261 S CA 0.035 58.092 58.200 -0.239 0.000 0.949 261 S CB 0.058 63.213 63.200 -0.076 0.000 0.786 261 S HN 0.605 nan 8.310 nan 0.000 0.478 262 A N 3.843 126.427 122.820 -0.394 0.000 2.511 262 A HA 0.554 4.874 4.320 -0.001 0.000 0.340 262 A C -2.638 174.976 177.584 0.050 0.000 1.396 262 A CA -1.902 50.043 52.037 -0.154 0.000 0.887 262 A CB 0.374 19.250 19.000 -0.207 0.000 1.145 262 A HN 0.115 nan 8.150 nan 0.000 0.497 263 P HA 0.009 nan 4.420 nan 0.000 0.272 263 P C 0.003 177.366 177.300 0.104 0.000 1.223 263 P CA 0.154 63.250 63.100 -0.007 0.000 0.784 263 P CB 0.332 31.998 31.700 -0.055 0.000 0.923 264 N N 0.670 119.428 118.700 0.097 0.000 2.669 264 N HA -0.263 4.477 4.740 -0.001 0.000 0.266 264 N C -0.797 174.781 175.510 0.113 0.000 1.024 264 N CA 0.433 53.549 53.050 0.109 0.000 0.766 264 N CB -1.886 36.681 38.487 0.133 0.000 0.898 264 N HN 0.495 nan 8.380 nan 0.000 0.548 265 Y N 1.402 121.700 120.300 -0.003 0.000 2.811 265 Y HA -0.016 4.534 4.550 -0.000 0.000 0.334 265 Y C 1.718 177.519 175.900 -0.165 0.000 1.247 265 Y CA 0.420 58.499 58.100 -0.034 0.000 1.526 265 Y CB 0.250 38.765 38.460 0.091 0.000 1.284 265 Y HN 0.572 nan 8.280 nan 0.000 0.586 266 C N 4.176 123.067 119.300 -0.682 0.000 4.301 266 C HA -0.338 4.122 4.460 -0.001 0.000 0.284 266 C C 0.395 175.133 174.990 -0.420 0.000 1.517 266 C CA 0.956 59.556 59.018 -0.697 0.000 1.925 266 C CB -3.359 23.988 27.740 -0.655 0.000 1.531 266 C HN 1.159 nan 8.230 nan 0.000 0.756 267 Y N -2.662 117.626 120.300 -0.019 0.000 4.409 267 Y HA -0.364 4.186 4.550 -0.000 0.000 0.228 267 Y C 1.354 177.243 175.900 -0.017 0.000 1.108 267 Y CA 1.306 59.411 58.100 0.008 0.000 1.955 267 Y CB -1.760 36.702 38.460 0.003 0.000 1.615 267 Y HN 0.630 nan 8.280 nan 0.000 0.665 268 R N -1.660 118.854 120.500 0.023 0.000 2.437 268 R HA 0.295 4.635 4.340 -0.001 0.000 0.184 268 R C 0.525 176.825 176.300 -0.001 0.000 0.850 268 R CA 0.641 56.744 56.100 0.005 0.000 1.073 268 R CB 0.124 30.399 30.300 -0.042 0.000 1.336 268 R HN 0.178 nan 8.270 nan 0.000 0.640 269 C N 1.524 120.816 119.300 -0.013 0.000 2.676 269 C HA 0.392 4.852 4.460 -0.001 0.000 0.416 269 C C 1.499 176.500 174.990 0.019 0.000 1.299 269 C CA -0.503 58.516 59.018 0.001 0.000 2.048 269 C CB 0.586 28.343 27.740 0.030 0.000 2.713 269 C HN 0.672 nan 8.230 nan 0.000 0.624 270 G N 3.125 111.927 108.800 0.003 0.000 4.294 270 G HA2 0.144 4.104 3.960 -0.001 0.000 0.301 270 G HA3 0.144 4.104 3.960 -0.001 0.000 0.301 270 G C 0.195 175.092 174.900 -0.004 0.000 1.321 270 G CA -0.333 44.774 45.100 0.011 0.000 1.190 270 G HN 0.893 nan 8.290 nan 0.000 0.600 271 N N -0.300 118.395 118.700 -0.008 0.000 2.515 271 N HA 0.170 4.910 4.740 -0.001 0.000 0.279 271 N C -0.343 175.144 175.510 -0.039 0.000 1.164 271 N CA -0.296 52.729 53.050 -0.042 0.000 0.982 271 N CB 1.614 40.053 38.487 -0.080 0.000 1.170 271 N HN 0.177 nan 8.380 nan 0.000 0.474 272 Q N -0.202 119.556 119.800 -0.070 0.000 2.318 272 Q HA 0.569 4.909 4.340 -0.001 0.000 0.222 272 Q C -0.523 175.368 176.000 -0.182 0.000 1.003 272 Q CA -0.740 55.000 55.803 -0.105 0.000 0.936 272 Q CB 1.120 29.814 28.738 -0.073 0.000 1.204 272 Q HN 0.800 nan 8.270 nan 0.000 0.524 273 A N 0.035 122.598 122.820 -0.430 0.000 2.354 273 A HA 0.892 5.211 4.320 -0.001 0.000 0.321 273 A C -1.400 175.851 177.584 -0.555 0.000 1.125 273 A CA -0.261 51.397 52.037 -0.631 0.000 0.799 273 A CB 1.640 19.869 19.000 -1.284 0.000 1.293 273 A HN 0.685 nan 8.150 nan 0.000 0.452 274 A N 0.301 122.985 122.820 -0.227 0.000 2.566 274 A HA 0.849 5.169 4.320 -0.001 0.000 0.292 274 A C -1.148 176.531 177.584 0.157 0.000 1.112 274 A CA -0.415 51.659 52.037 0.061 0.000 0.707 274 A CB 1.123 20.220 19.000 0.160 0.000 1.302 274 A HN 1.270 nan 8.150 nan 0.000 0.409 275 I N 0.498 121.192 120.570 0.206 0.000 2.802 275 I HA 0.587 4.757 4.170 -0.001 0.000 0.298 275 I C -1.175 174.957 176.117 0.024 0.000 1.176 275 I CA -0.951 60.422 61.300 0.122 0.000 1.025 275 I CB 2.070 40.176 38.000 0.176 0.000 1.243 275 I HN 0.844 nan 8.210 nan 0.000 0.424 276 M N 6.275 125.828 119.600 -0.079 0.000 2.125 276 M HA 0.432 4.912 4.480 -0.001 0.000 0.321 276 M C -1.325 174.816 176.300 -0.266 0.000 0.983 276 M CA -0.381 54.745 55.300 -0.290 0.000 0.934 276 M CB 1.258 33.662 32.600 -0.327 0.000 1.542 276 M HN 0.489 nan 8.290 nan 0.000 0.424 277 E N 4.809 124.834 120.200 -0.291 0.000 2.229 277 E HA 0.366 4.716 4.350 -0.001 0.000 0.283 277 E C -1.314 175.180 176.600 -0.177 0.000 1.030 277 E CA -0.264 56.015 56.400 -0.203 0.000 0.836 277 E CB 1.221 30.822 29.700 -0.165 0.000 1.068 277 E HN 0.691 nan 8.360 nan 0.000 0.401 278 L N 5.007 126.154 121.223 -0.126 0.000 2.301 278 L HA 0.213 4.553 4.340 -0.001 0.000 0.278 278 L C 0.082 176.906 176.870 -0.076 0.000 1.022 278 L CA -0.956 53.842 54.840 -0.071 0.000 0.854 278 L CB 0.573 42.607 42.059 -0.042 0.000 1.226 278 L HN 0.608 nan 8.230 nan 0.000 0.429 279 D N 0.384 120.739 120.400 -0.075 0.000 2.356 279 D HA -0.041 4.599 4.640 -0.001 0.000 0.258 279 D C 0.594 176.860 176.300 -0.056 0.000 1.279 279 D CA -0.312 53.644 54.000 -0.073 0.000 1.016 279 D CB 0.658 41.414 40.800 -0.073 0.000 1.107 279 D HN 0.354 nan 8.370 nan 0.000 0.544 280 D N -1.825 118.543 120.400 -0.053 0.000 2.265 280 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 280 D C 1.108 177.388 176.300 -0.033 0.000 0.977 280 D CA 1.393 55.369 54.000 -0.041 0.000 0.871 280 D CB -0.249 40.528 40.800 -0.039 0.000 0.925 280 D HN 0.385 nan 8.370 nan 0.000 0.485 281 T N -0.541 113.991 114.554 -0.038 0.000 3.054 281 T HA 0.242 4.592 4.350 -0.001 0.000 0.255 281 T C 1.111 175.793 174.700 -0.029 0.000 1.035 281 T CA -0.305 61.775 62.100 -0.033 0.000 0.941 281 T CB 0.339 69.181 68.868 -0.042 0.000 1.026 281 T HN 0.110 nan 8.240 nan 0.000 0.533 282 L N 0.044 121.252 121.223 -0.025 0.000 4.759 282 L HA -0.174 4.165 4.340 -0.001 0.000 0.419 282 L C -0.199 176.655 176.870 -0.026 0.000 1.093 282 L CA 0.505 55.344 54.840 -0.001 0.000 1.037 282 L CB -0.810 41.266 42.059 0.028 0.000 2.095 282 L HN 0.261 nan 8.230 nan 0.000 0.739 283 K N 1.526 121.872 120.400 -0.091 0.000 2.350 283 K HA 0.355 4.675 4.320 -0.001 0.000 0.279 283 K C -0.213 176.273 176.600 -0.189 0.000 1.027 283 K CA -0.060 56.102 56.287 -0.210 0.000 0.969 283 K CB 0.619 33.012 32.500 -0.179 0.000 0.954 283 K HN 0.171 nan 8.250 nan 0.000 0.474 284 Y N -1.350 118.913 120.300 -0.063 0.000 2.457 284 Y HA 0.640 5.190 4.550 -0.001 0.000 0.333 284 Y C -0.108 175.635 175.900 -0.262 0.000 1.119 284 Y CA -1.463 56.519 58.100 -0.197 0.000 1.143 284 Y CB 1.381 39.714 38.460 -0.211 0.000 1.230 284 Y HN 0.549 nan 8.280 nan 0.000 0.469 285 S N 1.159 116.727 115.700 -0.221 0.000 2.537 285 S HA 0.732 5.202 4.470 -0.001 0.000 0.270 285 S C -1.675 172.576 174.600 -0.583 0.000 1.142 285 S CA -0.916 57.142 58.200 -0.236 0.000 0.870 285 S CB 0.758 63.907 63.200 -0.086 0.000 1.112 285 S HN 0.515 nan 8.310 nan 0.000 0.466 286 F N 1.113 120.982 119.950 -0.134 0.000 2.450 286 F HA 0.643 5.170 4.527 -0.001 0.000 0.332 286 F C -0.091 175.637 175.800 -0.121 0.000 1.093 286 F CA -0.978 56.837 58.000 -0.309 0.000 1.003 286 F CB 1.412 39.846 39.000 -0.943 0.000 1.151 286 F HN 0.409 nan 8.300 nan 0.000 0.474 287 L N 3.171 124.457 121.223 0.105 0.000 2.305 287 L HA 0.470 4.810 4.340 -0.001 0.000 0.284 287 L C -0.662 176.369 176.870 0.268 0.000 1.013 287 L CA -0.659 54.278 54.840 0.162 0.000 0.819 287 L CB 1.656 43.788 42.059 0.123 0.000 1.227 287 L HN 0.622 nan 8.230 nan 0.000 0.417 288 Q N 3.641 123.599 119.800 0.263 0.000 2.235 288 Q HA 0.715 5.054 4.340 -0.001 0.000 0.256 288 Q C -1.238 174.965 176.000 0.337 0.000 0.951 288 Q CA -0.587 55.365 55.803 0.248 0.000 0.890 288 Q CB 2.607 31.457 28.738 0.186 0.000 1.279 288 Q HN 0.495 nan 8.270 nan 0.000 0.444 289 F N -1.872 118.120 119.950 0.069 0.000 2.654 289 F HA 0.542 5.068 4.527 -0.001 0.000 0.308 289 F C -1.090 174.746 175.800 0.059 0.000 1.108 289 F CA -1.307 56.727 58.000 0.057 0.000 0.957 289 F CB 1.324 40.349 39.000 0.042 0.000 1.309 289 F HN 0.263 nan 8.300 nan 0.000 0.446 290 D N 2.059 122.605 120.400 0.242 0.000 2.388 290 D HA 0.359 4.999 4.640 -0.001 0.000 0.254 290 D C -2.506 173.933 176.300 0.231 0.000 1.111 290 D CA -1.189 52.899 54.000 0.146 0.000 0.993 290 D CB 1.028 41.900 40.800 0.120 0.000 1.118 290 D HN 0.317 nan 8.370 nan 0.000 0.502 291 P HA 0.115 nan 4.420 nan 0.000 0.269 291 P C -0.822 176.598 177.300 0.201 0.000 1.215 291 P CA -0.286 62.943 63.100 0.216 0.000 0.780 291 P CB 0.412 32.227 31.700 0.191 0.000 0.898 292 A N 4.417 127.360 122.820 0.206 0.000 2.462 292 A HA 0.368 4.687 4.320 -0.001 0.000 0.243 292 A C -1.123 176.537 177.584 0.128 0.000 1.076 292 A CA -0.757 51.373 52.037 0.156 0.000 0.773 292 A CB -1.366 17.729 19.000 0.158 0.000 1.010 292 A HN 0.516 nan 8.150 nan 0.000 0.493 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.141 63.100 0.069 0.000 0.800 293 P CB 0.000 31.734 31.700 0.057 0.000 0.726