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 3qh4_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMVTQPEAVD RLDPLLRAVA TARIDFTAES ILTIRESMNQ RRREAAATET DATA SEQUENCE AAAGVAVADD VVTGEAGRPV PVRIYRAAPT PAPVVVYCHA GGFALGNLDT DATA SEQUENCE DHRQCLELAR RARCAVVSVD YRLAPEHPYP AALHDAIEVL TWVVGNATRL DATA SEQUENCE GFDARRLAVA GSSAGATLAA GLAHGAADGS LPPVIFQLLH QPVLDDRPTA DATA SEQUENCE SRSEFRATPA FDGEAASLMW RHYLAGQTPS PESVPGRRGQ LAGLPATLIT DATA SEQUENCE CGEIDPFRDE VLDYAQRLLG AGVSTELHIF PRACHGFDSL LPEWTTSQRL DATA SEQUENCE FAMQGHALAD AFYP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.204 58.200 0.007 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 M N 2.312 121.916 119.600 0.006 0.000 2.229 1 M HA 0.362 4.841 4.480 -0.001 0.000 0.264 1 M C 2.493 178.797 176.300 0.005 0.000 1.063 1 M CA 2.263 57.566 55.300 0.005 0.000 1.114 1 M CB -1.804 30.798 32.600 0.005 0.000 1.387 1 M HN 0.596 nan 8.290 nan 0.000 0.420 2 V N 0.578 120.496 119.914 0.006 0.000 2.407 2 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 2 V C 2.606 178.702 176.094 0.004 0.000 1.055 2 V CA 2.483 64.786 62.300 0.005 0.000 1.049 2 V CB -1.595 30.232 31.823 0.006 0.000 0.662 2 V HN 0.747 nan 8.190 nan 0.000 0.455 3 T N -1.218 113.340 114.554 0.007 0.000 3.007 3 T HA -0.126 4.223 4.350 -0.001 0.000 0.270 3 T C 0.977 175.681 174.700 0.007 0.000 1.107 3 T CA 0.548 62.653 62.100 0.008 0.000 1.118 3 T CB -0.235 68.640 68.868 0.011 0.000 0.889 3 T HN 0.428 nan 8.240 nan 0.000 0.506 4 Q N 3.014 122.818 119.800 0.006 0.000 2.289 4 Q HA 0.138 4.477 4.340 -0.001 0.000 0.273 4 Q C -2.457 173.548 176.000 0.008 0.000 1.029 4 Q CA -1.816 53.991 55.803 0.007 0.000 0.896 4 Q CB 0.564 29.306 28.738 0.007 0.000 1.182 4 Q HN 0.175 nan 8.270 nan 0.000 0.385 5 P HA 0.138 nan 4.420 nan 0.000 0.281 5 P C -1.011 176.300 177.300 0.019 0.000 1.249 5 P CA -0.272 62.836 63.100 0.012 0.000 0.810 5 P CB 1.080 32.786 31.700 0.010 0.000 1.008 6 E N 0.553 120.772 120.200 0.031 0.000 2.250 6 E HA 0.494 4.843 4.350 -0.001 0.000 0.269 6 E C 0.203 176.840 176.600 0.062 0.000 1.018 6 E CA -0.756 55.672 56.400 0.048 0.000 0.873 6 E CB 0.690 30.427 29.700 0.062 0.000 1.134 6 E HN 0.519 nan 8.360 nan 0.000 0.403 7 A N 0.539 123.402 122.820 0.071 0.000 2.887 7 A HA -0.229 4.090 4.320 -0.001 0.000 0.257 7 A C 1.342 178.949 177.584 0.038 0.000 1.372 7 A CA 0.902 52.990 52.037 0.086 0.000 0.879 7 A CB -2.612 16.488 19.000 0.167 0.000 1.082 7 A HN 0.680 nan 8.150 nan 0.000 0.703 8 V N -1.146 118.781 119.914 0.022 0.000 2.594 8 V HA -0.212 3.907 4.120 -0.001 0.000 0.253 8 V C 2.041 178.136 176.094 0.001 0.000 1.069 8 V CA 2.338 64.639 62.300 0.001 0.000 1.082 8 V CB -0.711 31.110 31.823 -0.004 0.000 0.680 8 V HN 0.836 nan 8.190 nan 0.000 0.469 9 D N 1.102 121.510 120.400 0.013 0.000 2.309 9 D HA -0.237 4.403 4.640 -0.001 0.000 0.212 9 D C 1.977 178.289 176.300 0.019 0.000 0.968 9 D CA 1.184 55.193 54.000 0.014 0.000 0.882 9 D CB -0.442 40.370 40.800 0.020 0.000 0.918 9 D HN 0.521 nan 8.370 nan 0.000 0.503 10 R N -0.272 120.244 120.500 0.026 0.000 2.317 10 R HA 0.308 4.648 4.340 -0.001 0.000 0.208 10 R C 0.354 176.662 176.300 0.015 0.000 0.914 10 R CA -0.124 55.995 56.100 0.032 0.000 1.060 10 R CB 0.385 30.721 30.300 0.060 0.000 1.015 10 R HN 0.193 nan 8.270 nan 0.000 0.498 11 L N 0.491 121.712 121.223 -0.003 0.000 2.334 11 L HA 0.231 4.571 4.340 -0.001 0.000 0.275 11 L C 0.357 177.215 176.870 -0.021 0.000 1.036 11 L CA -0.943 53.886 54.840 -0.019 0.000 0.807 11 L CB 1.035 43.062 42.059 -0.053 0.000 1.231 11 L HN 0.025 nan 8.230 nan 0.000 0.438 12 D N 2.902 123.296 120.400 -0.010 0.000 2.525 12 D HA -0.027 4.612 4.640 -0.001 0.000 0.235 12 D C -1.691 174.533 176.300 -0.125 0.000 1.137 12 D CA -0.960 53.030 54.000 -0.017 0.000 0.868 12 D CB 1.682 42.524 40.800 0.069 0.000 1.180 12 D HN 0.248 nan 8.370 nan 0.000 0.465 13 P HA -0.124 nan 4.420 nan 0.000 0.217 13 P C 1.680 178.883 177.300 -0.161 0.000 1.148 13 P CA 0.943 63.988 63.100 -0.092 0.000 0.828 13 P CB 0.168 31.840 31.700 -0.046 0.000 0.783 14 L N -1.785 119.291 121.223 -0.245 0.000 2.093 14 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 14 L C 2.405 179.013 176.870 -0.436 0.000 1.085 14 L CA 0.926 55.566 54.840 -0.334 0.000 0.755 14 L CB -0.879 40.917 42.059 -0.439 0.000 0.904 14 L HN -0.009 nan 8.230 nan 0.000 0.435 15 L N -0.228 120.631 121.223 -0.608 0.000 2.131 15 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 15 L C 2.668 179.388 176.870 -0.250 0.000 1.087 15 L CA 1.403 55.935 54.840 -0.514 0.000 0.767 15 L CB -0.546 41.103 42.059 -0.684 0.000 0.917 15 L HN 0.072 nan 8.230 nan 0.000 0.441 16 R N -0.419 119.964 120.500 -0.196 0.000 2.117 16 R HA -0.203 4.136 4.340 -0.001 0.000 0.243 16 R C 2.057 178.304 176.300 -0.089 0.000 1.143 16 R CA 1.397 57.431 56.100 -0.110 0.000 0.968 16 R CB -0.323 29.927 30.300 -0.083 0.000 0.863 16 R HN 0.520 nan 8.270 nan 0.000 0.444 17 A N 0.012 122.769 122.820 -0.106 0.000 2.067 17 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 17 A C 1.960 179.507 177.584 -0.062 0.000 1.158 17 A CA 1.606 53.597 52.037 -0.076 0.000 0.661 17 A CB -0.111 18.841 19.000 -0.080 0.000 0.801 17 A HN 0.349 nan 8.150 nan 0.000 0.452 18 V N -5.012 114.857 119.914 -0.075 0.000 3.635 18 V HA 0.601 4.721 4.120 -0.001 0.000 0.266 18 V C 1.227 177.305 176.094 -0.027 0.000 1.316 18 V CA 0.472 62.744 62.300 -0.046 0.000 1.060 18 V CB -0.340 31.454 31.823 -0.047 0.000 0.820 18 V HN 0.499 nan 8.190 nan 0.000 0.447 19 A N 1.835 124.633 122.820 -0.036 0.000 3.126 19 A HA 0.526 4.845 4.320 -0.001 0.000 0.268 19 A C 1.187 178.768 177.584 -0.006 0.000 1.605 19 A CA 0.505 52.536 52.037 -0.010 0.000 1.305 19 A CB -0.984 18.008 19.000 -0.014 0.000 1.160 19 A HN 0.677 nan 8.150 nan 0.000 0.609 20 T N -2.903 111.651 114.554 0.000 0.000 3.069 20 T HA 0.569 4.918 4.350 -0.001 0.000 0.252 20 T C 0.469 175.173 174.700 0.008 0.000 1.053 20 T CA 0.543 62.643 62.100 -0.000 0.000 0.964 20 T CB 0.173 69.039 68.868 -0.003 0.000 1.005 20 T HN 1.045 nan 8.240 nan 0.000 0.532 21 A N 1.117 123.946 122.820 0.016 0.000 2.486 21 A HA 0.737 5.057 4.320 -0.001 0.000 0.300 21 A C -0.442 177.156 177.584 0.023 0.000 1.048 21 A CA -1.174 50.874 52.037 0.019 0.000 0.696 21 A CB 1.379 20.393 19.000 0.024 0.000 1.278 21 A HN 0.330 nan 8.150 nan 0.000 0.405 22 R N 0.785 121.292 120.500 0.013 0.000 2.641 22 R HA 0.354 4.693 4.340 -0.001 0.000 0.269 22 R C -0.020 176.284 176.300 0.008 0.000 1.074 22 R CA -0.139 55.960 56.100 -0.001 0.000 1.133 22 R CB 0.763 31.053 30.300 -0.017 0.000 1.029 22 R HN 0.721 nan 8.270 nan 0.000 0.488 23 I N 0.796 121.357 120.570 -0.014 0.000 2.764 23 I HA -0.002 4.167 4.170 -0.001 0.000 0.294 23 I C -0.249 175.877 176.117 0.015 0.000 1.045 23 I CA 0.006 61.320 61.300 0.023 0.000 1.340 23 I CB 0.990 39.003 38.000 0.022 0.000 1.436 23 I HN 0.527 nan 8.210 nan 0.000 0.567 24 D N 5.395 125.848 120.400 0.087 0.000 2.425 24 D HA 0.163 4.802 4.640 -0.001 0.000 0.240 24 D C -0.680 175.741 176.300 0.202 0.000 1.080 24 D CA -0.176 53.882 54.000 0.096 0.000 0.836 24 D CB 1.037 41.875 40.800 0.064 0.000 1.125 24 D HN 0.334 nan 8.370 nan 0.000 0.525 25 F N 2.716 122.668 119.950 0.002 0.000 2.772 25 F HA 0.140 4.666 4.527 -0.001 0.000 0.302 25 F C 0.742 176.667 175.800 0.209 0.000 1.136 25 F CA -0.331 57.724 58.000 0.091 0.000 1.322 25 F CB 0.026 39.061 39.000 0.058 0.000 0.967 25 F HN 0.197 nan 8.300 nan 0.000 0.513 26 T N -2.395 112.243 114.554 0.141 0.000 2.856 26 T HA 0.364 4.714 4.350 -0.001 0.000 0.306 26 T C 1.619 176.287 174.700 -0.054 0.000 1.062 26 T CA -0.071 62.096 62.100 0.111 0.000 1.083 26 T CB 1.475 70.384 68.868 0.068 0.000 0.984 26 T HN 0.190 nan 8.240 nan 0.000 0.542 27 A N 1.409 124.175 122.820 -0.090 0.000 1.892 27 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 27 A C 2.671 180.164 177.584 -0.150 0.000 1.188 27 A CA 2.328 54.221 52.037 -0.241 0.000 0.631 27 A CB -1.871 17.025 19.000 -0.174 0.000 0.822 27 A HN 1.195 nan 8.150 nan 0.000 0.447 28 E N -0.728 119.427 120.200 -0.074 0.000 2.085 28 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 28 E C 2.310 178.879 176.600 -0.051 0.000 0.994 28 E CA 2.020 58.389 56.400 -0.051 0.000 0.801 28 E CB -1.169 28.518 29.700 -0.022 0.000 0.743 28 E HN 0.715 nan 8.360 nan 0.000 0.453 29 S N -0.519 115.154 115.700 -0.045 0.000 2.383 29 S HA -0.071 4.399 4.470 -0.001 0.000 0.227 29 S C 2.168 176.733 174.600 -0.058 0.000 1.026 29 S CA 1.068 59.250 58.200 -0.029 0.000 0.981 29 S CB -0.440 62.763 63.200 0.006 0.000 0.818 29 S HN 0.535 nan 8.310 nan 0.000 0.472 30 I N 1.445 121.928 120.570 -0.145 0.000 2.194 30 I HA -0.230 3.939 4.170 -0.001 0.000 0.246 30 I C 2.175 178.230 176.117 -0.103 0.000 1.093 30 I CA 1.277 62.461 61.300 -0.193 0.000 1.355 30 I CB -0.345 37.423 38.000 -0.386 0.000 1.046 30 I HN 0.338 nan 8.210 nan 0.000 0.413 31 L N -0.302 120.866 121.223 -0.092 0.000 2.046 31 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 31 L C 2.541 179.393 176.870 -0.031 0.000 1.077 31 L CA 1.603 56.410 54.840 -0.056 0.000 0.747 31 L CB -1.034 40.995 42.059 -0.051 0.000 0.896 31 L HN 0.264 nan 8.230 nan 0.000 0.432 32 T N -0.005 114.535 114.554 -0.024 0.000 2.857 32 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 32 T C 1.937 176.639 174.700 0.003 0.000 1.048 32 T CA 1.055 63.150 62.100 -0.008 0.000 1.139 32 T CB -0.122 68.745 68.868 -0.003 0.000 0.874 32 T HN 0.184 nan 8.240 nan 0.000 0.455 33 I N 0.860 121.436 120.570 0.010 0.000 2.226 33 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 33 I C 2.773 178.905 176.117 0.026 0.000 1.100 33 I CA 1.247 62.568 61.300 0.034 0.000 1.374 33 I CB -0.353 37.690 38.000 0.071 0.000 1.057 33 I HN 0.121 nan 8.210 nan 0.000 0.413 34 R N 0.586 121.092 120.500 0.010 0.000 2.096 34 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 34 R C 2.273 178.571 176.300 -0.003 0.000 1.139 34 R CA 1.464 57.566 56.100 0.003 0.000 0.952 34 R CB -0.345 29.951 30.300 -0.008 0.000 0.854 34 R HN 0.370 nan 8.270 nan 0.000 0.436 35 E N 0.354 120.552 120.200 -0.004 0.000 2.051 35 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 35 E C 2.158 178.756 176.600 -0.003 0.000 0.991 35 E CA 1.875 58.272 56.400 -0.006 0.000 0.799 35 E CB -0.295 29.401 29.700 -0.006 0.000 0.748 35 E HN 0.381 nan 8.360 nan 0.000 0.449 36 S N 0.800 116.502 115.700 0.004 0.000 2.371 36 S HA -0.097 4.372 4.470 -0.001 0.000 0.224 36 S C 2.151 176.756 174.600 0.008 0.000 1.029 36 S CA 1.173 59.377 58.200 0.007 0.000 0.978 36 S CB -0.341 62.867 63.200 0.014 0.000 0.833 36 S HN 0.195 nan 8.310 nan 0.000 0.466 37 M N 2.014 121.622 119.600 0.014 0.000 2.086 37 M HA -0.113 4.367 4.480 -0.001 0.000 0.261 37 M C 1.441 177.737 176.300 -0.006 0.000 1.067 37 M CA 1.749 57.057 55.300 0.014 0.000 1.116 37 M CB -0.437 32.181 32.600 0.030 0.000 1.348 37 M HN 0.224 nan 8.290 nan 0.000 0.407 38 N N 0.467 119.157 118.700 -0.016 0.000 2.188 38 N HA -0.214 4.526 4.740 -0.001 0.000 0.184 38 N C 1.603 177.094 175.510 -0.032 0.000 1.018 38 N CA 1.450 54.479 53.050 -0.034 0.000 0.858 38 N CB -0.586 37.877 38.487 -0.039 0.000 0.989 38 N HN 0.592 nan 8.380 nan 0.000 0.426 39 Q N 0.987 120.774 119.800 -0.021 0.000 2.050 39 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 39 Q C 2.210 178.199 176.000 -0.018 0.000 0.980 39 Q CA 1.196 56.987 55.803 -0.020 0.000 0.840 39 Q CB 0.075 28.805 28.738 -0.013 0.000 0.898 39 Q HN 0.261 nan 8.270 nan 0.000 0.424 40 R N -0.397 120.097 120.500 -0.011 0.000 2.073 40 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 40 R C 2.225 178.518 176.300 -0.011 0.000 1.134 40 R CA 1.291 57.388 56.100 -0.006 0.000 0.952 40 R CB 0.001 30.303 30.300 0.004 0.000 0.850 40 R HN 0.157 nan 8.270 nan 0.000 0.433 41 R N -0.013 120.477 120.500 -0.018 0.000 2.115 41 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 41 R C 2.596 178.865 176.300 -0.052 0.000 1.100 41 R CA 1.666 57.751 56.100 -0.025 0.000 0.980 41 R CB -0.881 29.402 30.300 -0.029 0.000 0.875 41 R HN 0.342 nan 8.270 nan 0.000 0.445 42 R N 1.266 121.731 120.500 -0.058 0.000 2.083 42 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 42 R C 2.343 178.604 176.300 -0.065 0.000 1.137 42 R CA 2.204 58.259 56.100 -0.076 0.000 0.951 42 R CB -1.745 28.518 30.300 -0.062 0.000 0.851 42 R HN 0.572 nan 8.270 nan 0.000 0.434 43 E N 0.225 120.401 120.200 -0.041 0.000 2.110 43 E HA 0.166 4.515 4.350 -0.001 0.000 0.193 43 E C 2.445 179.032 176.600 -0.022 0.000 0.988 43 E CA 1.718 58.101 56.400 -0.028 0.000 0.804 43 E CB -0.731 28.959 29.700 -0.017 0.000 0.745 43 E HN 0.914 nan 8.360 nan 0.000 0.458 44 A N 0.338 123.148 122.820 -0.016 0.000 1.975 44 A HA 0.480 4.799 4.320 -0.001 0.000 0.215 44 A C 2.756 180.348 177.584 0.013 0.000 1.170 44 A CA 1.608 53.648 52.037 0.005 0.000 0.656 44 A CB -0.354 18.656 19.000 0.018 0.000 0.821 44 A HN 0.887 nan 8.150 nan 0.000 0.449 45 A N 0.225 123.022 122.820 -0.038 0.000 1.933 45 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 45 A C 2.455 180.011 177.584 -0.047 0.000 1.175 45 A CA 1.974 53.950 52.037 -0.103 0.000 0.628 45 A CB -0.906 17.825 19.000 -0.447 0.000 0.814 45 A HN 0.968 nan 8.150 nan 0.000 0.444 46 A N -0.991 121.797 122.820 -0.054 0.000 1.902 46 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 46 A C 2.303 179.902 177.584 0.025 0.000 1.181 46 A CA 2.281 54.307 52.037 -0.017 0.000 0.623 46 A CB -1.283 17.700 19.000 -0.029 0.000 0.818 46 A HN 0.423 nan 8.150 nan 0.000 0.443 47 T N -0.007 114.561 114.554 0.023 0.000 2.746 47 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 47 T C 1.755 176.483 174.700 0.045 0.000 1.039 47 T CA 1.752 63.869 62.100 0.028 0.000 1.142 47 T CB -0.250 68.631 68.868 0.022 0.000 0.866 47 T HN 0.668 nan 8.240 nan 0.000 0.444 48 E N 0.477 120.724 120.200 0.078 0.000 2.077 48 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 48 E C 2.495 179.146 176.600 0.085 0.000 0.989 48 E CA 1.381 57.832 56.400 0.085 0.000 0.800 48 E CB -0.204 29.587 29.700 0.152 0.000 0.746 48 E HN 0.346 nan 8.360 nan 0.000 0.452 49 T N 0.790 115.450 114.554 0.176 0.000 2.746 49 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 49 T C 1.977 176.712 174.700 0.059 0.000 1.039 49 T CA 1.233 63.419 62.100 0.145 0.000 1.142 49 T CB -0.269 68.713 68.868 0.190 0.000 0.866 49 T HN 0.260 nan 8.240 nan 0.000 0.444 50 A N 1.213 124.060 122.820 0.045 0.000 1.978 50 A HA 0.126 4.445 4.320 -0.001 0.000 0.220 50 A C 2.552 180.143 177.584 0.013 0.000 1.170 50 A CA 1.845 53.896 52.037 0.023 0.000 0.636 50 A CB -0.876 18.134 19.000 0.017 0.000 0.810 50 A HN 0.522 nan 8.150 nan 0.000 0.448 51 A N -0.688 122.139 122.820 0.011 0.000 1.970 51 A HA 0.377 4.696 4.320 -0.001 0.000 0.216 51 A C 2.369 179.945 177.584 -0.013 0.000 1.170 51 A CA 1.495 53.531 52.037 -0.001 0.000 0.645 51 A CB -0.660 18.339 19.000 -0.002 0.000 0.816 51 A HN 0.934 nan 8.150 nan 0.000 0.447 52 A N -1.497 121.312 122.820 -0.019 0.000 2.016 52 A HA 0.374 4.693 4.320 -0.001 0.000 0.217 52 A C 1.979 179.547 177.584 -0.026 0.000 1.162 52 A CA 1.392 53.404 52.037 -0.040 0.000 0.662 52 A CB -0.946 18.012 19.000 -0.069 0.000 0.812 52 A HN 1.828 nan 8.150 nan 0.000 0.450 53 G N -1.350 107.444 108.800 -0.009 0.000 2.179 53 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.257 53 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.257 53 G C 0.086 174.987 174.900 0.002 0.000 1.010 53 G CA 0.333 45.430 45.100 -0.004 0.000 0.736 53 G HN 0.868 nan 8.290 nan 0.000 0.513 54 V N 0.785 120.704 119.914 0.009 0.000 2.394 54 V HA 0.723 4.843 4.120 -0.001 0.000 0.282 54 V C 0.963 177.081 176.094 0.041 0.000 1.031 54 V CA -0.420 61.898 62.300 0.030 0.000 0.881 54 V CB 1.416 33.264 31.823 0.043 0.000 0.982 54 V HN 1.057 nan 8.190 nan 0.000 0.451 55 A N 5.313 128.156 122.820 0.038 0.000 2.477 55 A HA 0.551 4.870 4.320 -0.001 0.000 0.246 55 A C -0.293 177.294 177.584 0.005 0.000 1.078 55 A CA 0.012 52.063 52.037 0.023 0.000 0.770 55 A CB 0.244 19.259 19.000 0.024 0.000 1.011 55 A HN 0.717 nan 8.150 nan 0.000 0.494 56 V N 1.457 121.348 119.914 -0.039 0.000 2.588 56 V HA 0.748 4.868 4.120 -0.001 0.000 0.304 56 V C 0.142 176.174 176.094 -0.103 0.000 1.042 56 V CA 0.031 62.244 62.300 -0.145 0.000 0.877 56 V CB 1.643 33.375 31.823 -0.153 0.000 0.996 56 V HN 1.385 nan 8.190 nan 0.000 0.425 57 A N 2.892 125.643 122.820 -0.116 0.000 2.427 57 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 57 A C -1.343 176.208 177.584 -0.056 0.000 1.036 57 A CA -0.635 51.369 52.037 -0.055 0.000 0.701 57 A CB 1.335 20.334 19.000 -0.003 0.000 1.250 57 A HN 0.702 nan 8.150 nan 0.000 0.412 58 D N 1.481 121.852 120.400 -0.048 0.000 2.256 58 D HA 0.585 5.225 4.640 -0.001 0.000 0.250 58 D C -0.545 175.750 176.300 -0.008 0.000 1.093 58 D CA 0.646 54.623 54.000 -0.038 0.000 0.882 58 D CB 1.591 42.361 40.800 -0.050 0.000 1.185 58 D HN 0.522 nan 8.370 nan 0.000 0.437 59 D N -0.302 120.094 120.400 -0.006 0.000 2.744 59 D HA 0.565 5.205 4.640 -0.001 0.000 0.304 59 D C -1.464 174.782 176.300 -0.091 0.000 1.179 59 D CA -0.598 53.398 54.000 -0.006 0.000 1.024 59 D CB 1.941 42.791 40.800 0.082 0.000 1.453 59 D HN 0.100 nan 8.370 nan 0.000 0.529 60 V N -1.410 118.418 119.914 -0.143 0.000 2.841 60 V HA 0.711 4.830 4.120 -0.001 0.000 0.310 60 V C -0.943 174.904 176.094 -0.411 0.000 1.090 60 V CA -0.819 61.349 62.300 -0.220 0.000 0.930 60 V CB 1.608 33.358 31.823 -0.121 0.000 1.014 60 V HN 0.266 nan 8.190 nan 0.000 0.425 61 V N 3.737 123.332 119.914 -0.532 0.000 2.311 61 V HA 0.703 4.823 4.120 -0.001 0.000 0.275 61 V C 0.960 176.882 176.094 -0.286 0.000 1.022 61 V CA 0.652 62.542 62.300 -0.684 0.000 0.830 61 V CB 0.824 32.159 31.823 -0.814 0.000 1.012 61 V HN 1.306 nan 8.190 nan 0.000 0.452 62 T N 2.997 117.456 114.554 -0.158 0.000 2.806 62 T HA 0.688 5.038 4.350 -0.001 0.000 0.290 62 T C 0.611 175.287 174.700 -0.041 0.000 0.966 62 T CA 0.012 62.066 62.100 -0.076 0.000 1.060 62 T CB 0.993 69.838 68.868 -0.038 0.000 0.927 62 T HN 0.775 nan 8.240 nan 0.000 0.485 63 G N 0.663 109.440 108.800 -0.037 0.000 2.522 63 G HA2 0.460 4.419 3.960 -0.001 0.000 0.304 63 G HA3 0.460 4.419 3.960 -0.001 0.000 0.304 63 G C 0.715 175.608 174.900 -0.011 0.000 1.210 63 G CA -0.284 44.803 45.100 -0.022 0.000 0.960 63 G HN 0.643 nan 8.290 nan 0.000 0.497 64 E N 0.104 120.299 120.200 -0.008 0.000 2.160 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 64 E C 2.534 179.129 176.600 -0.008 0.000 0.991 64 E CA 1.309 57.706 56.400 -0.005 0.000 0.810 64 E CB -0.164 29.532 29.700 -0.007 0.000 0.742 64 E HN 0.441 nan 8.360 nan 0.000 0.466 65 A N -0.528 122.283 122.820 -0.014 0.000 2.238 65 A HA 0.281 4.600 4.320 -0.001 0.000 0.208 65 A C 1.633 179.211 177.584 -0.010 0.000 1.177 65 A CA 1.156 53.187 52.037 -0.011 0.000 0.804 65 A CB 0.074 19.066 19.000 -0.013 0.000 0.823 65 A HN 0.296 nan 8.150 nan 0.000 0.482 66 G N -3.393 105.399 108.800 -0.012 0.000 2.184 66 G HA2 0.235 4.194 3.960 -0.001 0.000 0.206 66 G HA3 0.235 4.194 3.960 -0.001 0.000 0.206 66 G C 0.295 175.185 174.900 -0.016 0.000 0.995 66 G CA 0.506 45.599 45.100 -0.011 0.000 0.651 66 G HN 1.400 nan 8.290 nan 0.000 0.511 67 R N 0.779 121.265 120.500 -0.023 0.000 2.480 67 R HA 0.886 5.225 4.340 -0.001 0.000 0.306 67 R C -2.323 173.950 176.300 -0.045 0.000 0.958 67 R CA -1.013 55.068 56.100 -0.031 0.000 0.861 67 R CB 0.915 31.197 30.300 -0.030 0.000 1.171 67 R HN 0.310 nan 8.270 nan 0.000 0.445 68 P HA 0.388 nan 4.420 nan 0.000 0.276 68 P C -0.658 176.590 177.300 -0.086 0.000 1.252 68 P CA -0.415 62.636 63.100 -0.083 0.000 0.802 68 P CB 1.223 32.866 31.700 -0.094 0.000 1.035 69 V N 3.056 122.902 119.914 -0.113 0.000 2.364 69 V HA 0.229 4.349 4.120 -0.001 0.000 0.272 69 V C -2.057 173.961 176.094 -0.127 0.000 1.036 69 V CA -1.732 60.513 62.300 -0.091 0.000 0.880 69 V CB 0.720 32.499 31.823 -0.073 0.000 0.991 69 V HN 0.551 nan 8.190 nan 0.000 0.460 70 P HA 0.301 nan 4.420 nan 0.000 0.271 70 P C -0.746 176.516 177.300 -0.063 0.000 1.218 70 P CA 0.031 63.081 63.100 -0.084 0.000 0.780 70 P CB 0.938 32.606 31.700 -0.052 0.000 0.901 71 V N 0.106 119.978 119.914 -0.069 0.000 3.078 71 V HA 0.703 4.822 4.120 -0.001 0.000 0.311 71 V C -0.683 175.427 176.094 0.028 0.000 1.138 71 V CA -1.217 61.083 62.300 -0.001 0.000 1.007 71 V CB 2.384 34.189 31.823 -0.031 0.000 1.045 71 V HN 0.401 nan 8.190 nan 0.000 0.432 72 R N 2.163 122.715 120.500 0.086 0.000 2.437 72 R HA 0.779 5.118 4.340 -0.001 0.000 0.310 72 R C -1.428 174.891 176.300 0.031 0.000 0.955 72 R CA -0.695 55.406 56.100 0.002 0.000 0.851 72 R CB 1.575 31.859 30.300 -0.026 0.000 1.161 72 R HN 0.891 nan 8.270 nan 0.000 0.446 73 I N 4.960 125.505 120.570 -0.041 0.000 2.354 73 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 73 I C -1.005 175.073 176.117 -0.066 0.000 0.989 73 I CA -0.887 60.475 61.300 0.104 0.000 1.188 73 I CB 1.253 39.401 38.000 0.247 0.000 1.342 73 I HN 0.560 nan 8.210 nan 0.000 0.457 74 Y N 5.261 125.614 120.300 0.088 0.000 2.335 74 Y HA 0.581 5.130 4.550 -0.001 0.000 0.338 74 Y C -0.008 175.924 175.900 0.054 0.000 0.977 74 Y CA -0.764 57.358 58.100 0.038 0.000 1.114 74 Y CB 1.377 39.817 38.460 -0.033 0.000 1.182 74 Y HN 0.372 nan 8.280 nan 0.000 0.463 75 R N 2.023 122.628 120.500 0.175 0.000 2.451 75 R HA 0.739 5.078 4.340 -0.001 0.000 0.307 75 R C -0.498 175.857 176.300 0.092 0.000 0.965 75 R CA -0.713 55.471 56.100 0.141 0.000 0.865 75 R CB 1.557 31.939 30.300 0.136 0.000 1.174 75 R HN 0.782 nan 8.270 nan 0.000 0.455 76 A N 1.555 124.421 122.820 0.076 0.000 2.610 76 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 76 A C -0.492 177.118 177.584 0.044 0.000 1.001 76 A CA -0.123 51.941 52.037 0.045 0.000 1.004 76 A CB 0.732 19.746 19.000 0.024 0.000 1.220 76 A HN 0.659 nan 8.150 nan 0.000 0.507 77 A N 0.159 123.013 122.820 0.058 0.000 2.604 77 A HA 0.778 5.098 4.320 -0.001 0.000 0.295 77 A C -3.258 174.360 177.584 0.056 0.000 1.067 77 A CA -1.153 50.920 52.037 0.060 0.000 0.683 77 A CB 0.431 19.488 19.000 0.095 0.000 1.281 77 A HN 0.108 nan 8.150 nan 0.000 0.407 78 P HA 0.366 nan 4.420 nan 0.000 0.272 78 P C 0.232 177.555 177.300 0.039 0.000 1.230 78 P CA 0.018 63.138 63.100 0.034 0.000 0.788 78 P CB 0.397 32.112 31.700 0.025 0.000 0.949 79 T N -0.382 114.186 114.554 0.023 0.000 2.930 79 T HA 0.328 4.677 4.350 -0.001 0.000 0.306 79 T C -2.152 172.553 174.700 0.009 0.000 1.045 79 T CA -1.147 60.960 62.100 0.011 0.000 1.134 79 T CB -0.675 68.180 68.868 -0.021 0.000 0.961 79 T HN 0.194 nan 8.240 nan 0.000 0.545 80 P HA 0.532 nan 4.420 nan 0.000 0.287 80 P C -0.915 176.398 177.300 0.021 0.000 1.281 80 P CA -0.622 62.486 63.100 0.013 0.000 0.781 80 P CB 0.743 32.441 31.700 -0.004 0.000 0.903 81 A N 5.839 128.697 122.820 0.064 0.000 2.310 81 A HA 0.621 4.941 4.320 -0.001 0.000 0.299 81 A C -2.274 175.229 177.584 -0.134 0.000 1.147 81 A CA -1.804 50.239 52.037 0.011 0.000 0.818 81 A CB -0.119 18.932 19.000 0.085 0.000 1.096 81 A HN 0.393 nan 8.150 nan 0.000 0.495 82 P HA 0.212 nan 4.420 nan 0.000 0.269 82 P C -0.509 176.362 177.300 -0.715 0.000 1.215 82 P CA 0.143 62.750 63.100 -0.821 0.000 0.780 82 P CB 0.979 31.644 31.700 -1.724 0.000 0.898 83 V N 2.790 122.336 119.914 -0.614 0.000 2.841 83 V HA 0.399 4.518 4.120 -0.001 0.000 0.310 83 V C -1.044 174.986 176.094 -0.107 0.000 1.090 83 V CA -0.864 61.189 62.300 -0.412 0.000 0.930 83 V CB 2.546 33.936 31.823 -0.722 0.000 1.014 83 V HN 0.218 nan 8.190 nan 0.000 0.425 84 V N 6.516 126.426 119.914 -0.007 0.000 2.459 84 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 84 V C -0.207 175.945 176.094 0.097 0.000 1.029 84 V CA -0.637 61.748 62.300 0.141 0.000 0.874 84 V CB 1.856 33.799 31.823 0.200 0.000 0.985 84 V HN 0.671 nan 8.190 nan 0.000 0.438 85 V N 5.486 125.475 119.914 0.126 0.000 2.383 85 V HA 0.347 4.466 4.120 -0.001 0.000 0.275 85 V C -0.717 175.491 176.094 0.191 0.000 1.036 85 V CA -0.445 61.944 62.300 0.149 0.000 0.889 85 V CB 0.963 32.862 31.823 0.127 0.000 0.985 85 V HN 0.779 nan 8.190 nan 0.000 0.459 86 Y N 4.637 124.992 120.300 0.091 0.000 2.393 86 Y HA 0.611 5.160 4.550 -0.001 0.000 0.341 86 Y C -0.264 175.706 175.900 0.116 0.000 0.988 86 Y CA -0.656 57.494 58.100 0.083 0.000 1.078 86 Y CB 1.628 40.120 38.460 0.054 0.000 1.203 86 Y HN 0.614 nan 8.280 nan 0.000 0.453 87 C N 6.144 125.102 119.300 -0.570 0.000 2.369 87 C HA 0.383 4.842 4.460 -0.001 0.000 0.322 87 C C -0.438 174.243 174.990 -0.516 0.000 1.258 87 C CA -0.733 58.107 59.018 -0.297 0.000 1.487 87 C CB -0.637 26.948 27.740 -0.258 0.000 2.165 87 C HN 1.021 nan 8.230 nan 0.000 0.483 88 H N 1.452 120.557 119.070 0.058 0.000 2.660 88 H HA 0.638 5.194 4.556 -0.001 0.000 0.374 88 H C 0.298 175.648 175.328 0.037 0.000 1.291 88 H CA 0.118 56.245 56.048 0.131 0.000 1.437 88 H CB 0.482 30.356 29.762 0.187 0.000 1.509 88 H HN 0.772 nan 8.280 nan 0.000 0.614 89 A N -0.022 122.908 122.820 0.183 0.000 2.296 89 A HA 0.530 4.850 4.320 -0.001 0.000 0.264 89 A C 1.300 178.960 177.584 0.126 0.000 1.097 89 A CA -0.131 51.912 52.037 0.010 0.000 0.811 89 A CB -0.549 18.438 19.000 -0.022 0.000 1.072 89 A HN 1.622 nan 8.150 nan 0.000 0.495 90 G N -1.885 106.884 108.800 -0.053 0.000 2.731 90 G HA2 0.403 4.362 3.960 -0.001 0.000 0.219 90 G HA3 0.403 4.362 3.960 -0.001 0.000 0.219 90 G C 1.163 176.102 174.900 0.066 0.000 0.989 90 G CA 0.612 45.763 45.100 0.085 0.000 0.871 90 G HN 2.492 nan 8.290 nan 0.000 0.591 91 G N -0.102 108.509 108.800 -0.314 0.000 2.283 91 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.280 91 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.280 91 G C 0.946 175.830 174.900 -0.027 0.000 1.029 91 G CA 0.825 45.715 45.100 -0.349 0.000 0.840 91 G HN 1.707 nan 8.290 nan 0.000 0.505 92 F N -4.120 115.830 119.950 0.000 0.000 2.778 92 F HA -0.353 4.174 4.527 -0.001 0.000 0.399 92 F C 2.074 178.018 175.800 0.240 0.000 0.604 92 F CA 1.804 59.828 58.000 0.040 0.000 1.106 92 F CB -1.728 37.123 39.000 -0.249 0.000 1.643 92 F HN 1.029 nan 8.300 nan 0.000 0.290 93 A N -0.664 122.396 122.820 0.399 0.000 2.259 93 A HA 0.631 4.950 4.320 -0.001 0.000 0.213 93 A C 0.570 178.254 177.584 0.168 0.000 1.209 93 A CA 0.207 52.390 52.037 0.243 0.000 0.910 93 A CB 0.474 19.511 19.000 0.061 0.000 0.946 93 A HN 0.205 nan 8.150 nan 0.000 0.497 94 L N -1.315 120.045 121.223 0.228 0.000 2.323 94 L HA 0.758 5.098 4.340 -0.001 0.000 0.265 94 L C 0.585 177.544 176.870 0.148 0.000 1.012 94 L CA -0.311 54.626 54.840 0.161 0.000 0.820 94 L CB 1.796 43.977 42.059 0.203 0.000 1.334 94 L HN 0.485 nan 8.230 nan 0.000 0.427 95 G N 1.407 110.216 108.800 0.014 0.000 2.592 95 G HA2 0.065 4.024 3.960 -0.001 0.000 0.684 95 G HA3 0.065 4.024 3.960 -0.001 0.000 0.684 95 G C -1.468 173.212 174.900 -0.367 0.000 1.291 95 G CA -0.160 44.818 45.100 -0.202 0.000 0.891 95 G HN 1.142 nan 8.290 nan 0.000 0.544 96 N N -2.504 115.811 118.700 -0.642 0.000 3.496 96 N HA 0.348 5.087 4.740 -0.001 0.000 0.331 96 N C 0.994 176.273 175.510 -0.384 0.000 1.532 96 N CA -0.201 52.604 53.050 -0.409 0.000 0.863 96 N CB -0.140 38.233 38.487 -0.191 0.000 1.927 96 N HN 0.762 nan 8.380 nan 0.000 0.529 97 L N -0.284 120.850 121.223 -0.148 0.000 2.362 97 L HA 0.037 4.376 4.340 -0.001 0.000 0.219 97 L C 0.511 177.378 176.870 -0.005 0.000 1.134 97 L CA 1.150 55.977 54.840 -0.022 0.000 0.807 97 L CB -0.466 41.598 42.059 0.010 0.000 0.927 97 L HN 0.496 nan 8.230 nan 0.000 0.447 98 D N -1.058 119.289 120.400 -0.088 0.000 2.333 98 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 98 D C 2.099 178.386 176.300 -0.022 0.000 0.984 98 D CA 0.772 54.725 54.000 -0.077 0.000 0.873 98 D CB 0.154 40.883 40.800 -0.118 0.000 0.935 98 D HN 0.208 nan 8.370 nan 0.000 0.521 99 T N 0.889 115.388 114.554 -0.092 0.000 2.622 99 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 99 T C 0.864 175.583 174.700 0.031 0.000 1.047 99 T CA 1.109 63.167 62.100 -0.070 0.000 1.159 99 T CB -0.040 68.708 68.868 -0.199 0.000 0.863 99 T HN 0.002 nan 8.240 nan 0.000 0.422 100 D N -0.595 119.855 120.400 0.083 0.000 2.615 100 D HA 0.186 4.826 4.640 -0.001 0.000 0.236 100 D C 1.002 177.299 176.300 -0.006 0.000 1.233 100 D CA -0.101 53.953 54.000 0.090 0.000 0.829 100 D CB -0.083 40.875 40.800 0.262 0.000 1.024 100 D HN 0.387 nan 8.370 nan 0.000 0.490 101 H N 0.939 119.986 119.070 -0.039 0.000 2.352 101 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 101 H C 2.087 177.330 175.328 -0.140 0.000 1.097 101 H CA 1.993 58.032 56.048 -0.015 0.000 1.311 101 H CB 0.466 30.259 29.762 0.051 0.000 1.377 101 H HN -0.076 nan 8.280 nan 0.000 0.504 102 R N 0.526 120.945 120.500 -0.134 0.000 2.073 102 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 102 R C 2.474 178.486 176.300 -0.479 0.000 1.134 102 R CA 2.023 57.957 56.100 -0.277 0.000 0.952 102 R CB -0.742 29.473 30.300 -0.142 0.000 0.850 102 R HN 0.460 nan 8.270 nan 0.000 0.433 103 Q N -0.261 119.302 119.800 -0.396 0.000 2.112 103 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 103 Q C 2.038 177.648 176.000 -0.649 0.000 0.987 103 Q CA 2.451 57.971 55.803 -0.472 0.000 0.858 103 Q CB -0.764 27.833 28.738 -0.236 0.000 0.905 103 Q HN 0.461 nan 8.270 nan 0.000 0.420 104 C N -0.392 118.428 119.300 -0.799 0.000 2.446 104 C HA -0.039 4.420 4.460 -0.001 0.000 0.277 104 C C 2.566 176.987 174.990 -0.948 0.000 1.275 104 C CA 0.629 59.000 59.018 -1.080 0.000 1.727 104 C CB -1.171 25.616 27.740 -1.589 0.000 2.010 104 C HN 0.574 nan 8.230 nan 0.000 0.486 105 L N 0.628 121.376 121.223 -0.792 0.000 2.046 105 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 105 L C 2.778 179.399 176.870 -0.414 0.000 1.077 105 L CA 1.361 55.907 54.840 -0.491 0.000 0.747 105 L CB -0.684 41.135 42.059 -0.400 0.000 0.896 105 L HN 0.355 nan 8.230 nan 0.000 0.432 106 E N 0.206 120.088 120.200 -0.530 0.000 2.072 106 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 106 E C 2.372 178.763 176.600 -0.349 0.000 0.985 106 E CA 1.086 57.178 56.400 -0.512 0.000 0.801 106 E CB -0.284 28.854 29.700 -0.938 0.000 0.750 106 E HN 0.486 nan 8.360 nan 0.000 0.452 107 L N 0.636 121.648 121.223 -0.352 0.000 2.017 107 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 107 L C 2.636 179.417 176.870 -0.149 0.000 1.073 107 L CA 1.286 55.996 54.840 -0.217 0.000 0.745 107 L CB -0.662 41.265 42.059 -0.219 0.000 0.894 107 L HN 0.072 nan 8.230 nan 0.000 0.432 108 A N 0.156 122.864 122.820 -0.187 0.000 1.883 108 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 108 A C 2.437 179.991 177.584 -0.050 0.000 1.186 108 A CA 2.132 54.120 52.037 -0.081 0.000 0.624 108 A CB -0.634 18.329 19.000 -0.062 0.000 0.822 108 A HN 0.383 nan 8.150 nan 0.000 0.444 109 R N -0.684 119.758 120.500 -0.096 0.000 2.066 109 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 109 R C 2.390 178.644 176.300 -0.076 0.000 1.131 109 R CA 1.451 57.505 56.100 -0.078 0.000 0.955 109 R CB -0.227 30.010 30.300 -0.104 0.000 0.851 109 R HN 0.501 nan 8.270 nan 0.000 0.432 110 R N -0.434 120.001 120.500 -0.108 0.000 2.115 110 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 110 R C 1.957 178.200 176.300 -0.095 0.000 1.100 110 R CA 1.127 57.152 56.100 -0.125 0.000 0.980 110 R CB -0.008 30.194 30.300 -0.162 0.000 0.875 110 R HN 0.230 nan 8.270 nan 0.000 0.445 111 A N 0.740 123.542 122.820 -0.031 0.000 2.275 111 A HA 0.071 4.390 4.320 -0.001 0.000 0.212 111 A C 0.034 177.750 177.584 0.220 0.000 1.201 111 A CA -0.217 51.867 52.037 0.077 0.000 0.843 111 A CB -0.020 19.034 19.000 0.090 0.000 0.873 111 A HN 0.243 nan 8.150 nan 0.000 0.492 112 R N -1.303 119.266 120.500 0.115 0.000 3.079 112 R HA -0.182 4.157 4.340 -0.001 0.000 0.254 112 R C -0.230 176.203 176.300 0.221 0.000 0.900 112 R CA 0.486 56.663 56.100 0.127 0.000 0.641 112 R CB -2.936 27.381 30.300 0.029 0.000 1.307 112 R HN 1.006 nan 8.270 nan 0.000 0.477 113 C N -2.893 116.485 119.300 0.130 0.000 3.336 113 C HA 0.922 5.382 4.460 -0.001 0.000 0.339 113 C C -0.055 174.954 174.990 0.032 0.000 1.468 113 C CA -0.521 58.531 59.018 0.057 0.000 1.287 113 C CB 1.714 29.517 27.740 0.103 0.000 1.682 113 C HN 0.654 nan 8.230 nan 0.000 0.451 114 A N 0.353 123.154 122.820 -0.032 0.000 2.303 114 A HA 0.828 5.148 4.320 -0.001 0.000 0.317 114 A C -0.734 176.819 177.584 -0.052 0.000 1.149 114 A CA -0.459 51.573 52.037 -0.009 0.000 0.822 114 A CB 0.750 19.728 19.000 -0.037 0.000 1.131 114 A HN 1.548 nan 8.150 nan 0.000 0.493 115 V N 1.905 121.848 119.914 0.049 0.000 2.588 115 V HA 0.448 4.568 4.120 -0.001 0.000 0.304 115 V C -0.667 175.546 176.094 0.199 0.000 1.042 115 V CA -0.507 61.830 62.300 0.062 0.000 0.877 115 V CB 1.822 33.606 31.823 -0.066 0.000 0.996 115 V HN 0.639 nan 8.190 nan 0.000 0.425 116 V N 3.358 123.368 119.914 0.160 0.000 2.350 116 V HA 0.440 4.559 4.120 -0.001 0.000 0.285 116 V C 0.244 176.515 176.094 0.294 0.000 1.014 116 V CA -0.248 62.203 62.300 0.251 0.000 0.831 116 V CB 1.664 33.630 31.823 0.239 0.000 1.000 116 V HN 0.874 nan 8.190 nan 0.000 0.433 117 S N 4.556 120.470 115.700 0.357 0.000 2.480 117 S HA 0.597 5.067 4.470 -0.001 0.000 0.286 117 S C -0.426 174.354 174.600 0.299 0.000 1.180 117 S CA -0.476 57.962 58.200 0.397 0.000 1.075 117 S CB 1.260 64.742 63.200 0.471 0.000 0.996 117 S HN 0.471 nan 8.310 nan 0.000 0.487 118 V N 4.936 125.031 119.914 0.301 0.000 2.406 118 V HA 0.259 4.379 4.120 -0.001 0.000 0.272 118 V C 0.183 176.422 176.094 0.242 0.000 1.043 118 V CA -0.685 61.759 62.300 0.240 0.000 0.915 118 V CB 1.321 33.294 31.823 0.250 0.000 0.988 118 V HN 0.875 nan 8.190 nan 0.000 0.466 119 D N 4.896 125.374 120.400 0.130 0.000 2.563 119 D HA 0.174 4.814 4.640 -0.001 0.000 0.222 119 D C -0.061 176.261 176.300 0.036 0.000 1.145 119 D CA -0.358 53.669 54.000 0.046 0.000 1.001 119 D CB -0.230 40.572 40.800 0.004 0.000 1.049 119 D HN 0.538 nan 8.370 nan 0.000 0.515 120 Y N -0.102 120.263 120.300 0.109 0.000 2.326 120 Y HA 0.430 4.979 4.550 -0.001 0.000 0.333 120 Y C 0.801 176.747 175.900 0.076 0.000 1.240 120 Y CA -1.151 56.984 58.100 0.058 0.000 1.365 120 Y CB 0.551 39.026 38.460 0.025 0.000 1.289 120 Y HN -0.104 nan 8.280 nan 0.000 0.548 121 R N 2.091 122.738 120.500 0.243 0.000 2.694 121 R HA 0.387 4.727 4.340 -0.001 0.000 0.268 121 R C -0.900 175.610 176.300 0.349 0.000 1.061 121 R CA -0.335 55.854 56.100 0.148 0.000 1.133 121 R CB 0.327 30.568 30.300 -0.098 0.000 1.020 121 R HN 0.699 nan 8.270 nan 0.000 0.475 122 L N 1.640 123.065 121.223 0.336 0.000 2.334 122 L HA 0.512 4.852 4.340 -0.001 0.000 0.276 122 L C 0.193 177.255 176.870 0.319 0.000 1.014 122 L CA -0.978 54.069 54.840 0.345 0.000 0.815 122 L CB 1.898 44.091 42.059 0.225 0.000 1.268 122 L HN 0.683 nan 8.230 nan 0.000 0.428 123 A N 3.739 126.752 122.820 0.322 0.000 2.332 123 A HA 0.459 4.779 4.320 -0.001 0.000 0.258 123 A C -1.699 175.940 177.584 0.092 0.000 1.087 123 A CA -1.069 51.111 52.037 0.238 0.000 0.802 123 A CB -0.074 19.149 19.000 0.372 0.000 1.042 123 A HN 0.637 nan 8.150 nan 0.000 0.489 124 P HA -0.011 nan 4.420 nan 0.000 0.241 124 P C 0.395 177.676 177.300 -0.033 0.000 1.191 124 P CA 0.798 63.903 63.100 0.009 0.000 0.771 124 P CB 0.274 31.927 31.700 -0.077 0.000 0.929 125 E N -0.589 119.550 120.200 -0.101 0.000 2.150 125 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 125 E C 0.551 176.838 176.600 -0.520 0.000 0.985 125 E CA 1.057 57.269 56.400 -0.314 0.000 0.814 125 E CB -0.348 29.121 29.700 -0.385 0.000 0.752 125 E HN 0.483 nan 8.360 nan 0.000 0.466 126 H N -0.265 118.849 119.070 0.074 0.000 2.569 126 H HA 0.251 4.806 4.556 -0.001 0.000 0.247 126 H C -2.383 173.000 175.328 0.090 0.000 1.346 126 H CA -2.080 54.012 56.048 0.074 0.000 1.502 126 H CB 0.523 30.339 29.762 0.090 0.000 1.512 126 H HN 0.097 nan 8.280 nan 0.000 0.502 127 P HA -0.033 nan 4.420 nan 0.000 0.277 127 P C 0.233 177.481 177.300 -0.087 0.000 1.276 127 P CA -0.551 62.576 63.100 0.046 0.000 0.788 127 P CB 0.856 32.559 31.700 0.005 0.000 1.114 128 Y N 2.290 122.256 120.300 -0.557 0.000 2.904 128 Y HA -0.017 4.532 4.550 -0.001 0.000 0.336 128 Y C -1.473 174.237 175.900 -0.317 0.000 1.263 128 Y CA -0.559 57.158 58.100 -0.639 0.000 1.547 128 Y CB -0.211 37.626 38.460 -1.039 0.000 1.272 128 Y HN 0.260 nan 8.280 nan 0.000 0.596 129 P HA 0.215 nan 4.420 nan 0.000 0.248 129 P C 0.161 177.076 177.300 -0.641 0.000 1.708 129 P CA 0.633 62.958 63.100 -1.291 0.000 1.062 129 P CB 0.197 30.926 31.700 -1.617 0.000 1.562 130 A N 1.444 124.109 122.820 -0.259 0.000 1.858 130 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 130 A C 2.343 179.945 177.584 0.030 0.000 1.190 130 A CA 2.048 54.062 52.037 -0.039 0.000 0.617 130 A CB -1.371 17.682 19.000 0.089 0.000 0.827 130 A HN 0.277 nan 8.150 nan 0.000 0.443 131 A N -0.740 122.133 122.820 0.087 0.000 1.902 131 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 131 A C 2.137 179.714 177.584 -0.012 0.000 1.181 131 A CA 1.762 53.848 52.037 0.081 0.000 0.623 131 A CB -0.615 18.374 19.000 -0.018 0.000 0.818 131 A HN 0.687 nan 8.150 nan 0.000 0.443 132 L N -0.401 120.804 121.223 -0.031 0.000 2.046 132 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 132 L C 2.198 179.090 176.870 0.037 0.000 1.077 132 L CA 2.372 57.200 54.840 -0.020 0.000 0.747 132 L CB -1.026 41.024 42.059 -0.016 0.000 0.896 132 L HN 0.591 nan 8.230 nan 0.000 0.432 133 H N -1.006 118.048 119.070 -0.028 0.000 2.352 133 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 133 H C 1.697 177.029 175.328 0.007 0.000 1.097 133 H CA 1.092 57.129 56.048 -0.020 0.000 1.311 133 H CB 0.155 29.891 29.762 -0.044 0.000 1.377 133 H HN 0.412 nan 8.280 nan 0.000 0.504 134 D N 0.368 120.858 120.400 0.149 0.000 2.097 134 D HA -0.116 4.523 4.640 -0.001 0.000 0.195 134 D C 2.324 178.685 176.300 0.100 0.000 0.989 134 D CA 1.129 55.194 54.000 0.108 0.000 0.827 134 D CB -0.510 40.370 40.800 0.132 0.000 0.966 134 D HN 0.395 nan 8.370 nan 0.000 0.456 135 A N 0.709 123.583 122.820 0.090 0.000 1.908 135 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 135 A C 2.381 180.022 177.584 0.095 0.000 1.181 135 A CA 1.022 53.107 52.037 0.080 0.000 0.627 135 A CB -0.773 18.241 19.000 0.024 0.000 0.818 135 A HN 0.212 nan 8.150 nan 0.000 0.445 136 I N -0.922 119.708 120.570 0.100 0.000 2.226 136 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 136 I C 2.529 178.710 176.117 0.107 0.000 1.100 136 I CA 1.746 63.109 61.300 0.105 0.000 1.374 136 I CB -0.263 37.807 38.000 0.117 0.000 1.057 136 I HN 0.434 nan 8.210 nan 0.000 0.413 137 E N 0.827 121.084 120.200 0.095 0.000 2.085 137 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 137 E C 2.128 178.805 176.600 0.130 0.000 0.994 137 E CA 1.535 57.987 56.400 0.086 0.000 0.801 137 E CB -0.066 29.658 29.700 0.040 0.000 0.743 137 E HN 0.244 nan 8.360 nan 0.000 0.453 138 V N 0.752 120.737 119.914 0.117 0.000 2.307 138 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 138 V C 2.465 178.731 176.094 0.287 0.000 1.045 138 V CA 1.730 64.134 62.300 0.172 0.000 1.024 138 V CB -0.550 31.347 31.823 0.124 0.000 0.651 138 V HN 0.370 nan 8.190 nan 0.000 0.449 139 L N -0.216 121.129 121.223 0.202 0.000 2.042 139 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 139 L C 2.544 179.530 176.870 0.193 0.000 1.076 139 L CA 2.314 57.264 54.840 0.184 0.000 0.749 139 L CB -0.534 41.601 42.059 0.128 0.000 0.893 139 L HN 0.365 nan 8.230 nan 0.000 0.432 140 T N -1.290 113.374 114.554 0.183 0.000 2.720 140 T HA -0.283 4.066 4.350 -0.001 0.000 0.268 140 T C 1.177 176.007 174.700 0.218 0.000 1.037 140 T CA 1.895 64.093 62.100 0.164 0.000 1.144 140 T CB -0.513 68.435 68.868 0.134 0.000 0.864 140 T HN 0.683 nan 8.240 nan 0.000 0.444 141 W N 1.461 122.803 121.300 0.070 0.000 2.388 141 W HA -0.098 4.561 4.660 -0.001 0.000 0.294 141 W C 1.972 178.559 176.519 0.114 0.000 1.212 141 W CA 0.399 57.791 57.345 0.078 0.000 1.271 141 W CB -0.466 29.040 29.460 0.077 0.000 1.126 141 W HN -0.063 nan 8.180 nan 0.000 0.535 142 V N 0.365 120.477 119.914 0.331 0.000 2.287 142 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 142 V C 2.026 178.182 176.094 0.103 0.000 1.053 142 V CA 1.996 64.425 62.300 0.215 0.000 1.027 142 V CB -1.147 30.844 31.823 0.281 0.000 0.646 142 V HN 0.149 nan 8.190 nan 0.000 0.447 143 V N 0.536 120.504 119.914 0.090 0.000 2.407 143 V HA -0.065 4.054 4.120 -0.001 0.000 0.245 143 V C 2.599 178.689 176.094 -0.008 0.000 1.041 143 V CA 1.922 64.253 62.300 0.052 0.000 1.040 143 V CB -1.177 30.681 31.823 0.059 0.000 0.671 143 V HN 0.600 nan 8.190 nan 0.000 0.455 144 G N 0.063 108.849 108.800 -0.024 0.000 2.443 144 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 144 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 144 G C 1.047 175.865 174.900 -0.137 0.000 1.131 144 G CA 0.861 45.928 45.100 -0.054 0.000 0.775 144 G HN 0.610 nan 8.290 nan 0.000 0.547 145 N N -0.178 118.366 118.700 -0.261 0.000 2.275 145 N HA 0.410 5.149 4.740 -0.001 0.000 0.236 145 N C 1.751 177.054 175.510 -0.345 0.000 1.154 145 N CA 0.322 53.150 53.050 -0.371 0.000 0.866 145 N CB 0.767 38.838 38.487 -0.694 0.000 1.093 145 N HN 0.202 nan 8.380 nan 0.000 0.515 146 A N 0.004 122.708 122.820 -0.193 0.000 1.940 146 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 146 A C 2.147 179.604 177.584 -0.210 0.000 1.176 146 A CA 1.799 53.757 52.037 -0.131 0.000 0.631 146 A CB -0.823 18.188 19.000 0.018 0.000 0.814 146 A HN 0.246 nan 8.150 nan 0.000 0.446 147 T N -0.709 113.745 114.554 -0.167 0.000 2.674 147 T HA -0.161 4.189 4.350 -0.001 0.000 0.265 147 T C 2.084 176.666 174.700 -0.197 0.000 1.039 147 T CA 1.542 63.554 62.100 -0.147 0.000 1.150 147 T CB -0.253 68.552 68.868 -0.104 0.000 0.864 147 T HN 0.617 nan 8.240 nan 0.000 0.427 148 R N 0.744 121.111 120.500 -0.221 0.000 2.096 148 R HA 0.025 4.364 4.340 -0.001 0.000 0.235 148 R C 2.163 178.275 176.300 -0.315 0.000 1.127 148 R CA 1.162 57.128 56.100 -0.224 0.000 0.968 148 R CB -0.383 29.797 30.300 -0.199 0.000 0.861 148 R HN 0.369 nan 8.270 nan 0.000 0.440 149 L N -0.349 120.573 121.223 -0.503 0.000 2.478 149 L HA 0.170 4.510 4.340 -0.001 0.000 0.223 149 L C 1.087 177.421 176.870 -0.892 0.000 1.140 149 L CA 0.618 54.987 54.840 -0.785 0.000 0.842 149 L CB 0.120 41.449 42.059 -1.217 0.000 0.953 149 L HN 0.619 nan 8.230 nan 0.000 0.452 150 G N -0.220 108.232 108.800 -0.579 0.000 2.171 150 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.238 150 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.238 150 G C -0.180 174.643 174.900 -0.127 0.000 1.039 150 G CA -0.450 44.466 45.100 -0.307 0.000 0.759 150 G HN 0.087 nan 8.290 nan 0.000 0.501 151 F N 0.161 120.060 119.950 -0.085 0.000 2.470 151 F HA 0.614 5.140 4.527 -0.001 0.000 0.329 151 F C 0.278 176.020 175.800 -0.098 0.000 1.072 151 F CA -2.567 55.377 58.000 -0.093 0.000 0.989 151 F CB 1.479 40.425 39.000 -0.090 0.000 1.193 151 F HN 0.001 nan 8.300 nan 0.000 0.481 152 D N 1.409 121.861 120.400 0.088 0.000 2.411 152 D HA 0.398 5.038 4.640 -0.001 0.000 0.225 152 D C 0.798 177.090 176.300 -0.013 0.000 1.156 152 D CA -0.106 53.891 54.000 -0.005 0.000 0.874 152 D CB 1.296 42.050 40.800 -0.077 0.000 1.034 152 D HN 0.593 nan 8.370 nan 0.000 0.502 153 A N 3.857 126.690 122.820 0.021 0.000 2.125 153 A HA -0.087 4.233 4.320 -0.001 0.000 0.219 153 A C 2.181 179.772 177.584 0.012 0.000 1.156 153 A CA 1.641 53.692 52.037 0.023 0.000 0.671 153 A CB -0.408 18.610 19.000 0.031 0.000 0.794 153 A HN 0.576 nan 8.150 nan 0.000 0.459 154 R N 0.200 120.700 120.500 -0.001 0.000 2.316 154 R HA 0.131 4.470 4.340 -0.001 0.000 0.202 154 R C 1.205 177.512 176.300 0.013 0.000 1.029 154 R CA 1.061 57.165 56.100 0.007 0.000 1.018 154 R CB -0.743 29.558 30.300 0.001 0.000 0.888 154 R HN 0.582 nan 8.270 nan 0.000 0.471 155 R N 0.092 120.577 120.500 -0.025 0.000 2.748 155 R HA 0.315 4.655 4.340 -0.001 0.000 0.283 155 R C -1.442 174.856 176.300 -0.002 0.000 1.507 155 R CA -0.565 55.526 56.100 -0.015 0.000 1.666 155 R CB 0.564 30.742 30.300 -0.203 0.000 1.237 155 R HN 0.267 nan 8.270 nan 0.000 0.633 156 L N 1.056 122.348 121.223 0.116 0.000 2.296 156 L HA 0.738 5.077 4.340 -0.001 0.000 0.286 156 L C -0.761 176.257 176.870 0.246 0.000 1.023 156 L CA -0.271 54.647 54.840 0.129 0.000 0.812 156 L CB 1.493 43.597 42.059 0.075 0.000 1.223 156 L HN 0.381 nan 8.230 nan 0.000 0.421 157 A N 4.502 127.509 122.820 0.310 0.000 2.350 157 A HA 0.880 5.199 4.320 -0.001 0.000 0.318 157 A C -0.993 176.715 177.584 0.207 0.000 1.132 157 A CA -0.162 52.051 52.037 0.292 0.000 0.811 157 A CB 1.780 20.977 19.000 0.329 0.000 1.313 157 A HN 1.140 nan 8.150 nan 0.000 0.454 158 V N -2.445 117.573 119.914 0.174 0.000 2.864 158 V HA 1.009 5.128 4.120 -0.001 0.000 0.314 158 V C -0.173 175.997 176.094 0.127 0.000 1.073 158 V CA -0.228 62.148 62.300 0.127 0.000 0.956 158 V CB 1.013 32.885 31.823 0.082 0.000 1.023 158 V HN 2.199 nan 8.190 nan 0.000 0.435 159 A N 1.620 124.497 122.820 0.095 0.000 2.612 159 A HA 1.066 5.385 4.320 -0.001 0.000 0.293 159 A C -0.217 177.271 177.584 -0.161 0.000 1.075 159 A CA -0.102 51.992 52.037 0.095 0.000 0.680 159 A CB 1.599 20.778 19.000 0.298 0.000 1.279 159 A HN 2.389 nan 8.150 nan 0.000 0.411 160 G N -0.818 107.857 108.800 -0.208 0.000 2.559 160 G HA2 0.647 4.606 3.960 -0.001 0.000 0.291 160 G HA3 0.647 4.606 3.960 -0.001 0.000 0.291 160 G C -1.222 173.549 174.900 -0.215 0.000 1.424 160 G CA 0.373 45.143 45.100 -0.550 0.000 0.786 160 G HN 1.593 nan 8.290 nan 0.000 0.485 161 S N -0.528 115.033 115.700 -0.232 0.000 2.502 161 S HA 0.726 5.196 4.470 -0.001 0.000 0.304 161 S C 0.893 175.337 174.600 -0.260 0.000 1.097 161 S CA 0.930 59.068 58.200 -0.104 0.000 1.045 161 S CB 0.796 64.038 63.200 0.069 0.000 1.019 161 S HN 1.997 nan 8.310 nan 0.000 0.481 162 S N 3.059 118.566 115.700 -0.322 0.000 4.059 162 S HA -0.301 4.168 4.470 -0.001 0.000 0.624 162 S C 1.624 175.861 174.600 -0.605 0.000 2.019 162 S CA 0.781 58.720 58.200 -0.435 0.000 4.197 162 S CB -1.871 61.131 63.200 -0.329 0.000 0.215 162 S HN 1.763 nan 8.310 nan 0.000 0.609 163 A N 1.447 123.765 122.820 -0.837 0.000 1.978 163 A HA 0.140 4.459 4.320 -0.001 0.000 0.220 163 A C 2.367 179.452 177.584 -0.832 0.000 1.170 163 A CA 2.529 53.806 52.037 -1.267 0.000 0.636 163 A CB -1.572 16.201 19.000 -2.045 0.000 0.810 163 A HN 1.501 nan 8.150 nan 0.000 0.448 164 G N -0.675 107.780 108.800 -0.574 0.000 2.432 164 G HA2 0.030 3.989 3.960 -0.001 0.000 0.219 164 G HA3 0.030 3.989 3.960 -0.001 0.000 0.219 164 G C 1.627 176.295 174.900 -0.388 0.000 1.135 164 G CA 1.221 46.042 45.100 -0.465 0.000 0.767 164 G HN 0.799 nan 8.290 nan 0.000 0.550 165 A N 0.405 123.018 122.820 -0.346 0.000 2.015 165 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 165 A C 2.507 179.972 177.584 -0.198 0.000 1.163 165 A CA 2.200 54.093 52.037 -0.239 0.000 0.646 165 A CB -0.691 18.194 19.000 -0.191 0.000 0.806 165 A HN 0.286 nan 8.150 nan 0.000 0.448 166 T N 0.848 115.265 114.554 -0.227 0.000 2.684 166 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 166 T C 1.790 176.463 174.700 -0.046 0.000 1.036 166 T CA 1.590 63.630 62.100 -0.099 0.000 1.148 166 T CB -0.427 68.451 68.868 0.017 0.000 0.863 166 T HN 0.412 nan 8.240 nan 0.000 0.436 167 L N 0.860 122.019 121.223 -0.106 0.000 2.056 167 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 167 L C 3.144 179.978 176.870 -0.061 0.000 1.078 167 L CA 1.150 55.937 54.840 -0.089 0.000 0.749 167 L CB -0.823 41.095 42.059 -0.236 0.000 0.901 167 L HN 0.238 nan 8.230 nan 0.000 0.433 168 A N 0.353 123.113 122.820 -0.100 0.000 1.908 168 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 168 A C 2.547 180.131 177.584 0.001 0.000 1.181 168 A CA 1.836 53.843 52.037 -0.051 0.000 0.627 168 A CB -0.706 18.246 19.000 -0.079 0.000 0.818 168 A HN 0.405 nan 8.150 nan 0.000 0.445 169 A N -0.573 122.243 122.820 -0.006 0.000 1.972 169 A HA 0.141 4.460 4.320 -0.001 0.000 0.219 169 A C 2.366 180.008 177.584 0.097 0.000 1.169 169 A CA 1.837 53.901 52.037 0.044 0.000 0.635 169 A CB -1.265 17.732 19.000 -0.006 0.000 0.810 169 A HN 0.715 nan 8.150 nan 0.000 0.446 170 G N -0.047 108.805 108.800 0.086 0.000 2.418 170 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.217 170 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.217 170 G C 1.533 176.519 174.900 0.143 0.000 1.158 170 G CA 1.001 46.185 45.100 0.141 0.000 0.771 170 G HN 0.440 nan 8.290 nan 0.000 0.545 171 L N 0.694 121.971 121.223 0.091 0.000 2.046 171 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 171 L C 3.426 180.341 176.870 0.074 0.000 1.077 171 L CA 1.065 55.951 54.840 0.077 0.000 0.747 171 L CB -0.555 41.541 42.059 0.062 0.000 0.896 171 L HN 0.301 nan 8.230 nan 0.000 0.432 172 A N -0.194 122.674 122.820 0.081 0.000 1.908 172 A HA -0.313 4.007 4.320 -0.001 0.000 0.218 172 A C 2.144 179.784 177.584 0.093 0.000 1.181 172 A CA 2.173 54.255 52.037 0.076 0.000 0.627 172 A CB -0.883 18.160 19.000 0.073 0.000 0.818 172 A HN 0.592 nan 8.150 nan 0.000 0.445 173 H N -0.492 118.612 119.070 0.056 0.000 2.357 173 H HA 0.023 4.578 4.556 -0.001 0.000 0.301 173 H C 2.107 177.467 175.328 0.052 0.000 1.082 173 H CA 1.942 58.025 56.048 0.057 0.000 1.342 173 H CB -0.711 29.092 29.762 0.068 0.000 1.389 173 H HN 0.287 nan 8.280 nan 0.000 0.511 174 G N 0.125 108.815 108.800 -0.183 0.000 2.440 174 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 174 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 174 G C 1.932 176.751 174.900 -0.135 0.000 1.154 174 G CA 1.115 46.096 45.100 -0.199 0.000 0.767 174 G HN 0.652 nan 8.290 nan 0.000 0.552 175 A N 1.186 123.972 122.820 -0.056 0.000 1.902 175 A HA 0.263 4.582 4.320 -0.001 0.000 0.217 175 A C 2.832 180.389 177.584 -0.044 0.000 1.181 175 A CA 2.304 54.325 52.037 -0.025 0.000 0.623 175 A CB -0.832 18.177 19.000 0.015 0.000 0.818 175 A HN 0.825 nan 8.150 nan 0.000 0.443 176 A N 0.856 123.642 122.820 -0.056 0.000 1.933 176 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 176 A C 1.681 179.225 177.584 -0.066 0.000 1.175 176 A CA 2.008 54.023 52.037 -0.037 0.000 0.628 176 A CB -0.564 18.442 19.000 0.011 0.000 0.814 176 A HN 0.669 nan 8.150 nan 0.000 0.444 177 D N -2.242 118.056 120.400 -0.169 0.000 2.340 177 D HA 0.260 4.899 4.640 -0.001 0.000 0.220 177 D C 1.158 177.409 176.300 -0.082 0.000 1.039 177 D CA 1.010 54.927 54.000 -0.139 0.000 0.866 177 D CB -0.483 40.171 40.800 -0.244 0.000 0.913 177 D HN 0.806 nan 8.370 nan 0.000 0.523 178 G N 0.108 108.867 108.800 -0.070 0.000 2.157 178 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.248 178 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.248 178 G C 1.127 176.011 174.900 -0.026 0.000 0.979 178 G CA 0.819 45.899 45.100 -0.033 0.000 0.650 178 G HN 0.679 nan 8.290 nan 0.000 0.529 179 S N -0.910 114.763 115.700 -0.044 0.000 2.496 179 S HA 0.543 5.012 4.470 -0.001 0.000 0.224 179 S C 0.930 175.529 174.600 -0.002 0.000 0.996 179 S CA 0.645 58.833 58.200 -0.019 0.000 0.927 179 S CB 0.289 63.477 63.200 -0.020 0.000 0.774 179 S HN 0.624 nan 8.310 nan 0.000 0.524 180 L N 0.621 121.841 121.223 -0.006 0.000 2.309 180 L HA 0.582 4.922 4.340 -0.001 0.000 0.261 180 L C -2.779 174.102 176.870 0.018 0.000 1.021 180 L CA -2.973 51.877 54.840 0.016 0.000 0.823 180 L CB 1.541 43.614 42.059 0.024 0.000 1.366 180 L HN -0.155 nan 8.230 nan 0.000 0.423 181 P HA 0.073 nan 4.420 nan 0.000 0.269 181 P C -2.520 174.801 177.300 0.034 0.000 1.211 181 P CA -0.647 62.472 63.100 0.033 0.000 0.781 181 P CB -0.370 31.357 31.700 0.044 0.000 0.877 182 P HA 0.073 nan 4.420 nan 0.000 0.269 182 P C -0.812 176.521 177.300 0.055 0.000 1.209 182 P CA 0.375 63.498 63.100 0.038 0.000 0.776 182 P CB 0.402 32.123 31.700 0.036 0.000 0.876 183 V N 4.185 124.136 119.914 0.061 0.000 2.531 183 V HA 0.233 4.353 4.120 -0.001 0.000 0.301 183 V C 1.373 177.527 176.094 0.100 0.000 1.034 183 V CA -0.428 61.924 62.300 0.088 0.000 0.865 183 V CB 1.518 33.387 31.823 0.078 0.000 0.995 183 V HN 0.528 nan 8.190 nan 0.000 0.424 184 I N 0.997 121.657 120.570 0.149 0.000 3.860 184 I HA 0.487 4.656 4.170 -0.001 0.000 0.319 184 I C 0.024 176.283 176.117 0.237 0.000 1.279 184 I CA 0.759 62.157 61.300 0.164 0.000 1.220 184 I CB 0.306 38.410 38.000 0.173 0.000 1.027 184 I HN 0.429 nan 8.210 nan 0.000 0.428 185 F N 2.242 122.204 119.950 0.021 0.000 2.688 185 F HA 0.408 4.934 4.527 -0.001 0.000 0.308 185 F C -1.657 174.148 175.800 0.010 0.000 1.117 185 F CA -0.719 57.271 58.000 -0.017 0.000 0.976 185 F CB 1.689 40.620 39.000 -0.116 0.000 1.291 185 F HN 0.155 nan 8.300 nan 0.000 0.439 186 Q N 5.448 124.985 119.800 -0.438 0.000 2.337 186 Q HA 0.668 5.008 4.340 -0.001 0.000 0.270 186 Q C -2.130 173.747 176.000 -0.206 0.000 1.043 186 Q CA -1.050 54.650 55.803 -0.172 0.000 0.794 186 Q CB 3.142 31.816 28.738 -0.108 0.000 1.281 186 Q HN 0.826 nan 8.270 nan 0.000 0.446 187 L N 4.376 125.648 121.223 0.082 0.000 2.316 187 L HA 0.495 4.834 4.340 -0.001 0.000 0.280 187 L C -1.754 175.189 176.870 0.122 0.000 1.006 187 L CA -0.730 54.215 54.840 0.175 0.000 0.836 187 L CB 0.946 43.185 42.059 0.299 0.000 1.221 187 L HN 0.738 nan 8.230 nan 0.000 0.418 188 L N 4.992 126.280 121.223 0.108 0.000 2.324 188 L HA 0.376 4.715 4.340 -0.001 0.000 0.274 188 L C -0.752 176.209 176.870 0.152 0.000 1.012 188 L CA -0.750 54.137 54.840 0.079 0.000 0.859 188 L CB 0.820 42.906 42.059 0.045 0.000 1.224 188 L HN 0.567 nan 8.230 nan 0.000 0.429 189 H N 4.574 123.665 119.070 0.035 0.000 2.562 189 H HA 0.129 4.684 4.556 -0.001 0.000 0.314 189 H C 0.198 175.520 175.328 -0.009 0.000 1.079 189 H CA -0.587 55.486 56.048 0.042 0.000 1.349 189 H CB 0.913 30.694 29.762 0.031 0.000 1.432 189 H HN 0.587 nan 8.280 nan 0.000 0.479 190 Q N 2.576 122.189 119.800 -0.311 0.000 2.388 190 Q HA -0.148 4.192 4.340 -0.001 0.000 0.346 190 Q C -2.253 173.656 176.000 -0.151 0.000 1.319 190 Q CA 0.209 55.879 55.803 -0.221 0.000 1.023 190 Q CB -1.661 26.783 28.738 -0.491 0.000 1.247 190 Q HN 0.431 nan 8.270 nan 0.000 0.411 191 P HA 0.124 nan 4.420 nan 0.000 0.275 191 P C 0.034 177.114 177.300 -0.367 0.000 1.227 191 P CA -0.264 62.693 63.100 -0.238 0.000 0.781 191 P CB 1.284 32.886 31.700 -0.164 0.000 0.906 192 V N 5.315 124.884 119.914 -0.575 0.000 2.470 192 V HA 0.045 4.165 4.120 -0.001 0.000 0.276 192 V C 1.543 177.545 176.094 -0.153 0.000 1.040 192 V CA 0.603 62.530 62.300 -0.622 0.000 1.008 192 V CB 0.143 31.468 31.823 -0.829 0.000 0.990 192 V HN 0.529 nan 8.190 nan 0.000 0.477 193 L N 2.430 123.683 121.223 0.049 0.000 2.953 193 L HA 0.479 4.818 4.340 -0.001 0.000 0.258 193 L C 0.043 176.973 176.870 0.100 0.000 1.100 193 L CA 0.270 55.110 54.840 0.001 0.000 0.971 193 L CB 0.804 42.736 42.059 -0.211 0.000 1.474 193 L HN 0.543 nan 8.230 nan 0.000 0.540 194 D N 0.034 120.544 120.400 0.184 0.000 2.890 194 D HA 0.067 4.707 4.640 -0.001 0.000 0.233 194 D C -0.083 176.035 176.300 -0.303 0.000 1.306 194 D CA -0.144 53.806 54.000 -0.083 0.000 0.929 194 D CB 1.906 42.691 40.800 -0.024 0.000 1.512 194 D HN 0.121 nan 8.370 nan 0.000 0.568 195 D N 2.564 122.378 120.400 -0.976 0.000 2.312 195 D HA -0.102 4.537 4.640 -0.001 0.000 0.211 195 D C 0.149 176.175 176.300 -0.456 0.000 0.964 195 D CA 0.222 53.475 54.000 -1.245 0.000 0.877 195 D CB 0.329 40.285 40.800 -1.406 0.000 0.924 195 D HN 0.219 nan 8.370 nan 0.000 0.515 196 R N 1.545 121.870 120.500 -0.292 0.000 2.491 196 R HA 0.295 4.634 4.340 -0.001 0.000 0.283 196 R C -2.261 173.998 176.300 -0.069 0.000 1.072 196 R CA -1.365 54.646 56.100 -0.149 0.000 1.048 196 R CB 0.305 30.535 30.300 -0.118 0.000 0.983 196 R HN 0.099 nan 8.270 nan 0.000 0.450 197 P HA 0.020 nan 4.420 nan 0.000 0.271 197 P C -0.455 176.842 177.300 -0.007 0.000 1.218 197 P CA -0.078 63.017 63.100 -0.010 0.000 0.780 197 P CB 0.943 32.633 31.700 -0.016 0.000 0.901 198 T N -1.956 112.601 114.554 0.005 0.000 2.910 198 T HA 0.637 4.986 4.350 -0.001 0.000 0.287 198 T C 1.136 175.822 174.700 -0.024 0.000 1.050 198 T CA -0.333 61.768 62.100 0.003 0.000 1.011 198 T CB 1.325 70.213 68.868 0.033 0.000 1.195 198 T HN 0.185 nan 8.240 nan 0.000 0.540 199 A N 1.107 123.908 122.820 -0.033 0.000 1.902 199 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 199 A C 2.531 180.041 177.584 -0.123 0.000 1.181 199 A CA 2.281 54.276 52.037 -0.071 0.000 0.623 199 A CB -1.530 17.431 19.000 -0.065 0.000 0.818 199 A HN 1.213 nan 8.150 nan 0.000 0.443 200 S N -0.361 115.286 115.700 -0.089 0.000 2.402 200 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 200 S C 2.015 176.566 174.600 -0.082 0.000 1.021 200 S CA 1.136 59.260 58.200 -0.128 0.000 0.974 200 S CB -0.476 62.778 63.200 0.091 0.000 0.800 200 S HN 0.621 nan 8.310 nan 0.000 0.484 201 R N 1.260 121.734 120.500 -0.043 0.000 2.081 201 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 201 R C 2.140 178.401 176.300 -0.066 0.000 1.131 201 R CA 1.757 57.825 56.100 -0.053 0.000 0.960 201 R CB -0.524 29.758 30.300 -0.029 0.000 0.856 201 R HN 0.511 nan 8.270 nan 0.000 0.436 202 S N 0.446 116.093 115.700 -0.088 0.000 2.371 202 S HA -0.141 4.328 4.470 -0.001 0.000 0.224 202 S C 1.688 176.200 174.600 -0.147 0.000 1.029 202 S CA 1.215 59.359 58.200 -0.093 0.000 0.978 202 S CB -0.173 62.978 63.200 -0.082 0.000 0.833 202 S HN 0.461 nan 8.310 nan 0.000 0.466 203 E N 0.354 120.389 120.200 -0.275 0.000 2.085 203 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 203 E C -0.119 176.238 176.600 -0.405 0.000 0.994 203 E CA 1.006 57.135 56.400 -0.452 0.000 0.801 203 E CB -0.046 29.162 29.700 -0.821 0.000 0.743 203 E HN 0.457 nan 8.360 nan 0.000 0.453 204 F N 1.347 121.270 119.950 -0.046 0.000 2.987 204 F HA 0.260 4.787 4.527 -0.001 0.000 0.302 204 F C 1.280 177.032 175.800 -0.080 0.000 1.221 204 F CA -0.340 57.627 58.000 -0.054 0.000 1.307 204 F CB -0.023 38.943 39.000 -0.056 0.000 1.108 204 F HN 0.043 nan 8.300 nan 0.000 0.521 205 R N 0.291 120.818 120.500 0.045 0.000 2.241 205 R HA 0.095 4.435 4.340 -0.001 0.000 0.224 205 R C 0.887 177.185 176.300 -0.003 0.000 1.101 205 R CA 1.366 57.464 56.100 -0.003 0.000 0.995 205 R CB -0.134 30.155 30.300 -0.019 0.000 0.870 205 R HN 0.231 nan 8.270 nan 0.000 0.463 206 A N 1.114 123.956 122.820 0.037 0.000 2.524 206 A HA 0.170 4.490 4.320 -0.001 0.000 0.267 206 A C 0.108 177.710 177.584 0.030 0.000 0.881 206 A CA -0.401 51.644 52.037 0.014 0.000 1.077 206 A CB 0.180 19.186 19.000 0.011 0.000 1.220 206 A HN 0.364 nan 8.150 nan 0.000 0.488 207 T N 0.255 114.840 114.554 0.053 0.000 2.855 207 T HA 0.405 4.755 4.350 -0.001 0.000 0.314 207 T C -2.207 172.497 174.700 0.008 0.000 1.077 207 T CA -1.013 61.104 62.100 0.028 0.000 1.095 207 T CB 0.259 69.115 68.868 -0.021 0.000 0.987 207 T HN 0.241 nan 8.240 nan 0.000 0.546 208 P HA 0.361 nan 4.420 nan 0.000 0.272 208 P C 0.841 178.179 177.300 0.063 0.000 1.240 208 P CA 0.637 63.753 63.100 0.026 0.000 0.791 208 P CB 0.515 32.227 31.700 0.021 0.000 0.978 209 A N 0.123 122.994 122.820 0.085 0.000 1.699 209 A HA -0.272 4.047 4.320 -0.001 0.000 0.227 209 A C 0.156 177.898 177.584 0.263 0.000 0.493 209 A CA 1.714 53.849 52.037 0.163 0.000 1.113 209 A CB -2.435 16.673 19.000 0.180 0.000 1.450 209 A HN 0.528 nan 8.150 nan 0.000 0.714 210 F N 0.007 119.977 119.950 0.034 0.000 2.654 210 F HA 0.561 5.088 4.527 -0.001 0.000 0.308 210 F C -0.945 174.790 175.800 -0.108 0.000 1.108 210 F CA 0.076 58.043 58.000 -0.055 0.000 0.957 210 F CB 1.771 40.706 39.000 -0.108 0.000 1.309 210 F HN 0.678 nan 8.300 nan 0.000 0.446 211 D N 0.518 120.723 120.400 -0.325 0.000 2.664 211 D HA 0.411 5.050 4.640 -0.001 0.000 0.292 211 D C 0.513 176.667 176.300 -0.243 0.000 1.214 211 D CA -0.293 53.589 54.000 -0.196 0.000 0.932 211 D CB 0.854 41.576 40.800 -0.130 0.000 1.420 211 D HN 0.604 nan 8.370 nan 0.000 0.471 212 G N -0.787 107.930 108.800 -0.138 0.000 2.422 212 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 212 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 212 G C 1.084 175.940 174.900 -0.074 0.000 1.140 212 G CA 1.074 46.108 45.100 -0.109 0.000 0.775 212 G HN 0.673 nan 8.290 nan 0.000 0.545 213 E N 0.598 120.743 120.200 -0.091 0.000 2.051 213 E HA -0.036 4.313 4.350 -0.001 0.000 0.192 213 E C 2.723 179.273 176.600 -0.082 0.000 0.991 213 E CA 1.157 57.520 56.400 -0.063 0.000 0.799 213 E CB -0.318 29.348 29.700 -0.056 0.000 0.748 213 E HN 0.289 nan 8.360 nan 0.000 0.449 214 A N 1.079 123.753 122.820 -0.243 0.000 1.933 214 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 214 A C 2.396 179.871 177.584 -0.181 0.000 1.175 214 A CA 1.830 53.636 52.037 -0.385 0.000 0.628 214 A CB -0.814 17.482 19.000 -1.173 0.000 0.814 214 A HN 0.448 nan 8.150 nan 0.000 0.444 215 A N -0.613 122.195 122.820 -0.020 0.000 1.933 215 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 215 A C 2.432 180.220 177.584 0.340 0.000 1.175 215 A CA 1.964 54.200 52.037 0.332 0.000 0.628 215 A CB -0.772 18.413 19.000 0.309 0.000 0.814 215 A HN 0.450 nan 8.150 nan 0.000 0.444 216 S N -0.203 115.626 115.700 0.215 0.000 2.356 216 S HA -0.127 4.342 4.470 -0.001 0.000 0.223 216 S C 1.779 176.487 174.600 0.180 0.000 1.032 216 S CA 1.561 59.888 58.200 0.212 0.000 1.005 216 S CB -0.406 62.859 63.200 0.107 0.000 0.867 216 S HN 0.373 nan 8.310 nan 0.000 0.449 217 L N 1.543 122.834 121.223 0.114 0.000 2.042 217 L HA -0.045 4.295 4.340 -0.001 0.000 0.210 217 L C 2.376 179.225 176.870 -0.035 0.000 1.076 217 L CA 1.622 56.460 54.840 -0.004 0.000 0.749 217 L CB -0.862 41.267 42.059 0.116 0.000 0.893 217 L HN 0.378 nan 8.230 nan 0.000 0.432 218 M N -1.887 117.899 119.600 0.311 0.000 2.073 218 M HA -0.313 4.167 4.480 -0.001 0.000 0.258 218 M C 2.356 178.813 176.300 0.262 0.000 1.070 218 M CA 2.197 57.764 55.300 0.445 0.000 1.103 218 M CB -0.393 32.356 32.600 0.249 0.000 1.321 218 M HN 0.253 nan 8.290 nan 0.000 0.405 219 W N 0.407 121.856 121.300 0.249 0.000 2.363 219 W HA -0.104 4.555 4.660 -0.001 0.000 0.296 219 W C 2.559 179.147 176.519 0.115 0.000 1.212 219 W CA 0.945 58.400 57.345 0.184 0.000 1.260 219 W CB -0.207 29.329 29.460 0.127 0.000 1.131 219 W HN 0.216 nan 8.180 nan 0.000 0.530 220 R N -0.752 119.895 120.500 0.245 0.000 2.081 220 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 220 R C 1.893 178.271 176.300 0.131 0.000 1.131 220 R CA 1.445 57.612 56.100 0.112 0.000 0.960 220 R CB -0.889 29.413 30.300 0.003 0.000 0.856 220 R HN 0.310 nan 8.270 nan 0.000 0.436 221 H N -0.868 118.342 119.070 0.234 0.000 2.353 221 H HA -0.157 4.399 4.556 -0.001 0.000 0.300 221 H C 1.836 177.288 175.328 0.206 0.000 1.090 221 H CA 1.255 57.417 56.048 0.190 0.000 1.327 221 H CB -0.530 29.350 29.762 0.196 0.000 1.383 221 H HN 0.238 nan 8.280 nan 0.000 0.508 222 Y N 1.296 121.705 120.300 0.180 0.000 2.184 222 Y HA -0.088 4.461 4.550 -0.001 0.000 0.290 222 Y C 2.430 178.352 175.900 0.036 0.000 1.129 222 Y CA 0.971 59.069 58.100 -0.004 0.000 1.144 222 Y CB -0.552 37.668 38.460 -0.400 0.000 0.995 222 Y HN 0.010 nan 8.280 nan 0.000 0.513 223 L N 0.070 121.323 121.223 0.050 0.000 2.240 223 L HA 0.078 4.417 4.340 -0.001 0.000 0.211 223 L C 1.551 178.417 176.870 -0.007 0.000 1.106 223 L CA 0.675 55.484 54.840 -0.053 0.000 0.793 223 L CB -0.844 41.234 42.059 0.033 0.000 0.927 223 L HN 0.249 nan 8.230 nan 0.000 0.446 224 A N 0.667 123.519 122.820 0.053 0.000 2.511 224 A HA -0.138 4.182 4.320 -0.001 0.000 0.297 224 A C 1.417 179.022 177.584 0.034 0.000 1.476 224 A CA 0.792 52.862 52.037 0.056 0.000 0.757 224 A CB -1.885 17.142 19.000 0.044 0.000 1.072 224 A HN 0.942 nan 8.150 nan 0.000 0.413 225 G N -2.041 106.779 108.800 0.032 0.000 2.179 225 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.260 225 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.260 225 G C 0.116 175.018 174.900 0.005 0.000 0.977 225 G CA 0.903 46.014 45.100 0.019 0.000 0.641 225 G HN 1.345 nan 8.290 nan 0.000 0.533 226 Q N 1.005 120.804 119.800 -0.002 0.000 2.327 226 Q HA 0.463 4.803 4.340 -0.001 0.000 0.254 226 Q C 0.225 176.198 176.000 -0.045 0.000 0.952 226 Q CA 0.272 56.066 55.803 -0.014 0.000 0.884 226 Q CB 0.683 29.422 28.738 0.001 0.000 1.224 226 Q HN 0.243 nan 8.270 nan 0.000 0.422 227 T N 4.706 119.232 114.554 -0.046 0.000 2.870 227 T HA 0.177 4.527 4.350 -0.001 0.000 0.300 227 T C -2.075 172.557 174.700 -0.113 0.000 0.989 227 T CA -1.127 60.933 62.100 -0.066 0.000 1.139 227 T CB 0.172 69.010 68.868 -0.049 0.000 0.920 227 T HN 0.396 nan 8.240 nan 0.000 0.537 228 P HA 0.257 nan 4.420 nan 0.000 0.269 228 P C -0.576 176.619 177.300 -0.176 0.000 1.209 228 P CA -0.347 62.630 63.100 -0.205 0.000 0.776 228 P CB 0.602 32.153 31.700 -0.248 0.000 0.876 229 S N 0.778 116.359 115.700 -0.198 0.000 2.656 229 S HA 0.532 5.001 4.470 -0.001 0.000 0.273 229 S C -2.497 172.017 174.600 -0.143 0.000 1.168 229 S CA -1.406 56.709 58.200 -0.141 0.000 0.817 229 S CB 1.401 64.538 63.200 -0.105 0.000 1.146 229 S HN 0.041 nan 8.310 nan 0.000 0.475 230 P HA 0.016 nan 4.420 nan 0.000 0.222 230 P C 0.709 177.943 177.300 -0.110 0.000 1.147 230 P CA 1.156 64.191 63.100 -0.109 0.000 0.790 230 P CB 0.010 31.644 31.700 -0.110 0.000 0.780 231 E N -0.765 119.387 120.200 -0.080 0.000 2.152 231 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 231 E C 1.959 178.547 176.600 -0.020 0.000 0.983 231 E CA 1.564 57.967 56.400 0.004 0.000 0.818 231 E CB -0.686 29.080 29.700 0.110 0.000 0.758 231 E HN 0.335 nan 8.360 nan 0.000 0.467 232 S N -1.057 114.472 115.700 -0.286 0.000 2.492 232 S HA 0.127 4.596 4.470 -0.001 0.000 0.218 232 S C 0.667 175.230 174.600 -0.062 0.000 1.016 232 S CA -0.323 57.568 58.200 -0.514 0.000 0.916 232 S CB 0.571 63.061 63.200 -1.184 0.000 0.791 232 S HN -0.030 nan 8.310 nan 0.000 0.513 233 V N 3.189 123.056 119.914 -0.079 0.000 2.385 233 V HA 0.364 4.483 4.120 -0.001 0.000 0.277 233 V C -2.194 173.874 176.094 -0.043 0.000 1.012 233 V CA -1.558 60.717 62.300 -0.042 0.000 0.832 233 V CB 1.451 33.112 31.823 -0.269 0.000 1.028 233 V HN 0.040 nan 8.190 nan 0.000 0.436 234 P HA -0.102 nan 4.420 nan 0.000 0.218 234 P C 1.694 178.990 177.300 -0.007 0.000 1.148 234 P CA 1.458 64.538 63.100 -0.032 0.000 0.822 234 P CB 0.317 31.960 31.700 -0.094 0.000 0.784 235 G N -0.415 108.345 108.800 -0.066 0.000 2.509 235 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 235 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 235 G C 1.510 176.434 174.900 0.040 0.000 1.124 235 G CA 0.151 45.267 45.100 0.026 0.000 0.776 235 G HN 0.268 nan 8.290 nan 0.000 0.547 236 R N -0.386 120.096 120.500 -0.031 0.000 2.299 236 R HA 0.119 4.459 4.340 -0.001 0.000 0.197 236 R C 1.185 177.470 176.300 -0.026 0.000 0.971 236 R CA -0.370 55.702 56.100 -0.046 0.000 1.030 236 R CB 0.066 30.307 30.300 -0.100 0.000 0.932 236 R HN 0.162 nan 8.270 nan 0.000 0.477 237 R N 0.554 121.054 120.500 -0.001 0.000 2.449 237 R HA -0.023 4.316 4.340 -0.001 0.000 0.296 237 R C 1.067 177.369 176.300 0.003 0.000 1.047 237 R CA 0.139 56.229 56.100 -0.016 0.000 1.018 237 R CB 0.683 30.971 30.300 -0.020 0.000 0.962 237 R HN 0.137 nan 8.270 nan 0.000 0.428 238 G N 2.817 111.609 108.800 -0.014 0.000 2.404 238 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.214 238 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.214 238 G C 0.186 175.079 174.900 -0.011 0.000 1.189 238 G CA 0.288 45.382 45.100 -0.010 0.000 0.789 238 G HN 0.525 nan 8.290 nan 0.000 0.533 239 Q N 0.319 120.115 119.800 -0.007 0.000 2.368 239 Q HA 0.511 4.850 4.340 -0.001 0.000 0.256 239 Q C 0.481 176.480 176.000 -0.001 0.000 0.980 239 Q CA -0.164 55.636 55.803 -0.004 0.000 0.887 239 Q CB 1.235 29.978 28.738 0.009 0.000 1.221 239 Q HN 0.240 nan 8.270 nan 0.000 0.458 240 L N 2.217 123.423 121.223 -0.028 0.000 2.640 240 L HA 0.493 4.833 4.340 -0.001 0.000 0.230 240 L C 0.547 177.397 176.870 -0.032 0.000 1.123 240 L CA -0.349 54.464 54.840 -0.045 0.000 0.900 240 L CB 0.023 41.997 42.059 -0.142 0.000 1.146 240 L HN 0.638 nan 8.230 nan 0.000 0.484 241 A N 0.326 123.135 122.820 -0.018 0.000 2.511 241 A HA 0.403 4.722 4.320 -0.001 0.000 0.242 241 A C 1.435 179.021 177.584 0.004 0.000 1.069 241 A CA 0.867 52.897 52.037 -0.013 0.000 0.763 241 A CB -0.075 18.921 19.000 -0.007 0.000 1.001 241 A HN 0.575 nan 8.150 nan 0.000 0.498 242 G N 0.927 109.726 108.800 -0.002 0.000 2.199 242 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.254 242 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.254 242 G C 0.228 175.134 174.900 0.010 0.000 0.982 242 G CA 0.257 45.361 45.100 0.007 0.000 0.632 242 G HN 0.801 nan 8.290 nan 0.000 0.529 243 L N 2.014 123.241 121.223 0.006 0.000 2.467 243 L HA 0.327 4.667 4.340 -0.001 0.000 0.270 243 L C -1.241 175.617 176.870 -0.019 0.000 1.205 243 L CA -1.639 53.205 54.840 0.007 0.000 0.828 243 L CB 0.124 42.187 42.059 0.007 0.000 1.101 243 L HN -0.007 nan 8.230 nan 0.000 0.479 244 P HA 0.065 nan 4.420 nan 0.000 0.269 244 P C -0.652 176.567 177.300 -0.134 0.000 1.209 244 P CA -0.447 62.624 63.100 -0.048 0.000 0.776 244 P CB 0.467 32.146 31.700 -0.036 0.000 0.876 245 A N 2.630 125.377 122.820 -0.122 0.000 2.609 245 A HA 0.220 4.539 4.320 -0.001 0.000 0.232 245 A C 0.334 177.504 177.584 -0.691 0.000 1.041 245 A CA 0.909 52.819 52.037 -0.211 0.000 0.753 245 A CB -0.851 18.162 19.000 0.022 0.000 0.966 245 A HN 0.540 nan 8.150 nan 0.000 0.510 246 T N 2.129 116.338 114.554 -0.575 0.000 2.893 246 T HA 0.515 4.865 4.350 -0.001 0.000 0.293 246 T C -0.886 173.607 174.700 -0.344 0.000 1.027 246 T CA -0.334 61.412 62.100 -0.591 0.000 0.988 246 T CB 1.273 70.005 68.868 -0.227 0.000 1.043 246 T HN 0.742 nan 8.240 nan 0.000 0.461 247 L N 4.023 125.126 121.223 -0.200 0.000 2.313 247 L HA 0.797 5.136 4.340 -0.001 0.000 0.283 247 L C -1.188 175.755 176.870 0.122 0.000 1.013 247 L CA -0.640 54.282 54.840 0.138 0.000 0.816 247 L CB 0.881 43.153 42.059 0.354 0.000 1.236 247 L HN 0.742 nan 8.230 nan 0.000 0.419 248 I N 4.644 125.301 120.570 0.145 0.000 2.533 248 I HA 0.687 4.856 4.170 -0.001 0.000 0.290 248 I C -0.958 175.297 176.117 0.230 0.000 1.056 248 I CA 0.044 61.448 61.300 0.173 0.000 1.057 248 I CB 1.992 40.084 38.000 0.153 0.000 1.240 248 I HN 0.844 nan 8.210 nan 0.000 0.423 249 T N 3.145 117.883 114.554 0.308 0.000 2.906 249 T HA 0.699 5.048 4.350 -0.001 0.000 0.295 249 T C -1.012 173.954 174.700 0.442 0.000 1.061 249 T CA -0.769 61.600 62.100 0.449 0.000 1.000 249 T CB 1.624 70.880 68.868 0.647 0.000 1.103 249 T HN 0.749 nan 8.240 nan 0.000 0.486 250 C N 0.951 120.556 119.300 0.509 0.000 3.283 250 C HA 0.775 5.234 4.460 -0.001 0.000 0.359 250 C C 0.672 175.964 174.990 0.503 0.000 1.160 250 C CA -0.055 59.224 59.018 0.435 0.000 1.232 250 C CB 0.697 28.608 27.740 0.285 0.000 1.571 250 C HN 1.449 nan 8.230 nan 0.000 0.522 251 G N 2.042 111.132 108.800 0.483 0.000 2.527 251 G HA2 0.380 4.339 3.960 -0.001 0.000 0.248 251 G HA3 0.380 4.339 3.960 -0.001 0.000 0.248 251 G C 0.645 175.641 174.900 0.160 0.000 1.231 251 G CA 0.434 45.686 45.100 0.254 0.000 0.838 251 G HN 1.012 nan 8.290 nan 0.000 0.570 252 E N 0.025 120.272 120.200 0.077 0.000 2.285 252 E HA -0.048 4.302 4.350 -0.001 0.000 0.194 252 E C 0.568 177.144 176.600 -0.039 0.000 0.997 252 E CA 0.355 56.794 56.400 0.065 0.000 0.845 252 E CB 0.096 29.833 29.700 0.062 0.000 0.782 252 E HN 0.247 nan 8.360 nan 0.000 0.491 253 I N 2.693 123.141 120.570 -0.204 0.000 2.373 253 I HA 0.302 4.471 4.170 -0.001 0.000 0.287 253 I C -0.578 175.110 176.117 -0.714 0.000 1.124 253 I CA -0.243 60.629 61.300 -0.713 0.000 1.273 253 I CB -0.542 37.199 38.000 -0.431 0.000 1.578 253 I HN 0.062 nan 8.210 nan 0.000 0.572 254 D N 5.601 125.648 120.400 -0.588 0.000 2.966 254 D HA 0.273 4.912 4.640 -0.001 0.000 0.222 254 D C -2.100 174.232 176.300 0.054 0.000 1.292 254 D CA -1.352 52.577 54.000 -0.119 0.000 0.907 254 D CB 3.508 44.402 40.800 0.158 0.000 1.621 254 D HN -0.050 nan 8.370 nan 0.000 0.557 255 P HA -0.106 nan 4.420 nan 0.000 0.219 255 P C 1.156 178.329 177.300 -0.210 0.000 1.146 255 P CA 0.799 63.843 63.100 -0.094 0.000 0.808 255 P CB 0.019 31.485 31.700 -0.389 0.000 0.779 256 F N -0.118 119.912 119.950 0.134 0.000 2.811 256 F HA 0.201 4.727 4.527 -0.001 0.000 0.301 256 F C 2.643 178.523 175.800 0.132 0.000 1.151 256 F CA -0.170 57.894 58.000 0.106 0.000 1.412 256 F CB -0.958 38.066 39.000 0.040 0.000 1.113 256 F HN -0.157 nan 8.300 nan 0.000 0.579 257 R N 0.907 121.568 120.500 0.267 0.000 2.083 257 R HA -0.177 4.162 4.340 -0.001 0.000 0.237 257 R C 1.425 177.839 176.300 0.190 0.000 1.137 257 R CA 2.244 58.484 56.100 0.233 0.000 0.951 257 R CB -0.325 30.118 30.300 0.238 0.000 0.851 257 R HN 0.117 nan 8.270 nan 0.000 0.434 258 D N 0.410 120.909 120.400 0.166 0.000 2.144 258 D HA -0.174 4.465 4.640 -0.001 0.000 0.200 258 D C 1.849 178.227 176.300 0.129 0.000 0.978 258 D CA 1.588 55.660 54.000 0.121 0.000 0.833 258 D CB -0.226 40.623 40.800 0.082 0.000 0.961 258 D HN 0.595 nan 8.370 nan 0.000 0.470 259 E N 0.754 121.050 120.200 0.160 0.000 2.204 259 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 259 E C 1.991 178.691 176.600 0.167 0.000 0.989 259 E CA 0.701 57.194 56.400 0.156 0.000 0.824 259 E CB -0.279 29.525 29.700 0.173 0.000 0.756 259 E HN 0.068 nan 8.360 nan 0.000 0.477 260 V N 1.930 121.951 119.914 0.178 0.000 2.261 260 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 260 V C 2.551 178.749 176.094 0.173 0.000 1.047 260 V CA 1.620 64.026 62.300 0.177 0.000 1.015 260 V CB -0.479 31.450 31.823 0.178 0.000 0.642 260 V HN 0.269 nan 8.190 nan 0.000 0.446 261 L N -0.022 121.284 121.223 0.137 0.000 2.046 261 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 261 L C 2.400 179.327 176.870 0.096 0.000 1.077 261 L CA 2.131 57.031 54.840 0.100 0.000 0.747 261 L CB -0.703 41.402 42.059 0.076 0.000 0.896 261 L HN 0.415 nan 8.230 nan 0.000 0.432 262 D N -0.839 119.627 120.400 0.110 0.000 2.117 262 D HA -0.274 4.366 4.640 -0.001 0.000 0.197 262 D C 2.078 178.453 176.300 0.125 0.000 0.987 262 D CA 1.296 55.354 54.000 0.098 0.000 0.829 262 D CB -0.064 40.795 40.800 0.097 0.000 0.961 262 D HN 0.261 nan 8.370 nan 0.000 0.460 263 Y N 0.671 120.988 120.300 0.030 0.000 2.200 263 Y HA -0.027 4.523 4.550 -0.001 0.000 0.290 263 Y C 2.228 178.136 175.900 0.014 0.000 1.137 263 Y CA 1.589 59.701 58.100 0.021 0.000 1.163 263 Y CB -0.719 37.759 38.460 0.030 0.000 0.988 263 Y HN 0.044 nan 8.280 nan 0.000 0.518 264 A N -0.180 122.702 122.820 0.104 0.000 1.908 264 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 264 A C 2.145 179.704 177.584 -0.042 0.000 1.181 264 A CA 2.060 54.106 52.037 0.014 0.000 0.627 264 A CB -0.899 18.137 19.000 0.060 0.000 0.818 264 A HN 0.560 nan 8.150 nan 0.000 0.445 265 Q N -0.095 119.695 119.800 -0.017 0.000 2.119 265 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 265 Q C 2.130 178.093 176.000 -0.062 0.000 0.972 265 Q CA 1.824 57.611 55.803 -0.028 0.000 0.847 265 Q CB -0.264 28.470 28.738 -0.007 0.000 0.903 265 Q HN 0.656 nan 8.270 nan 0.000 0.433 266 R N -0.295 120.150 120.500 -0.090 0.000 2.092 266 R HA -0.039 4.300 4.340 -0.001 0.000 0.231 266 R C 2.401 178.592 176.300 -0.181 0.000 1.119 266 R CA 1.310 57.334 56.100 -0.125 0.000 0.970 266 R CB -0.423 29.799 30.300 -0.129 0.000 0.864 266 R HN 0.320 nan 8.270 nan 0.000 0.440 267 L N 0.753 121.816 121.223 -0.267 0.000 1.989 267 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 267 L C 2.472 179.263 176.870 -0.132 0.000 1.071 267 L CA 1.396 56.090 54.840 -0.243 0.000 0.749 267 L CB -0.527 41.368 42.059 -0.274 0.000 0.890 267 L HN 0.176 nan 8.230 nan 0.000 0.431 268 L N -0.501 120.663 121.223 -0.098 0.000 2.012 268 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 268 L C 2.663 179.502 176.870 -0.052 0.000 1.073 268 L CA 1.523 56.327 54.840 -0.060 0.000 0.748 268 L CB -1.188 40.845 42.059 -0.042 0.000 0.891 268 L HN 0.345 nan 8.230 nan 0.000 0.431 269 G N -0.628 108.138 108.800 -0.056 0.000 2.450 269 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 269 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 269 G C 1.524 176.397 174.900 -0.044 0.000 1.130 269 G CA 0.730 45.804 45.100 -0.044 0.000 0.760 269 G HN 0.486 nan 8.290 nan 0.000 0.557 270 A N -0.474 122.310 122.820 -0.059 0.000 2.251 270 A HA 0.483 4.803 4.320 -0.001 0.000 0.209 270 A C 1.966 179.525 177.584 -0.041 0.000 1.187 270 A CA 1.199 53.205 52.037 -0.052 0.000 0.823 270 A CB -0.389 18.570 19.000 -0.069 0.000 0.846 270 A HN 1.565 nan 8.150 nan 0.000 0.486 271 G N -1.452 107.324 108.800 -0.040 0.000 2.141 271 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.242 271 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.242 271 G C 0.144 175.025 174.900 -0.031 0.000 0.982 271 G CA 0.109 45.192 45.100 -0.028 0.000 0.662 271 G HN 0.759 nan 8.290 nan 0.000 0.527 272 V N 1.321 121.206 119.914 -0.048 0.000 2.488 272 V HA 0.535 4.655 4.120 -0.001 0.000 0.277 272 V C 1.270 177.337 176.094 -0.046 0.000 1.046 272 V CA 0.449 62.718 62.300 -0.053 0.000 0.986 272 V CB 1.580 33.352 31.823 -0.084 0.000 0.989 272 V HN 0.561 nan 8.190 nan 0.000 0.475 273 S N 4.358 120.041 115.700 -0.029 0.000 2.498 273 S HA 0.243 4.712 4.470 -0.001 0.000 0.281 273 S C 0.106 174.691 174.600 -0.025 0.000 1.265 273 S CA -0.148 58.047 58.200 -0.008 0.000 1.071 273 S CB -0.164 63.051 63.200 0.024 0.000 0.894 273 S HN 0.883 nan 8.310 nan 0.000 0.491 274 T N 4.925 119.471 114.554 -0.013 0.000 2.879 274 T HA 0.332 4.682 4.350 -0.001 0.000 0.290 274 T C -0.906 173.809 174.700 0.026 0.000 0.993 274 T CA -0.660 61.431 62.100 -0.016 0.000 0.975 274 T CB 1.490 70.338 68.868 -0.033 0.000 0.981 274 T HN 0.715 nan 8.240 nan 0.000 0.439 275 E N 2.746 122.980 120.200 0.058 0.000 2.151 275 E HA 0.602 4.952 4.350 -0.001 0.000 0.275 275 E C -1.374 175.280 176.600 0.091 0.000 0.936 275 E CA -0.860 55.592 56.400 0.086 0.000 0.777 275 E CB 0.853 30.634 29.700 0.135 0.000 1.108 275 E HN 0.399 nan 8.360 nan 0.000 0.401 276 L N 4.507 125.775 121.223 0.075 0.000 2.386 276 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 276 L C -1.861 175.050 176.870 0.068 0.000 0.993 276 L CA -0.479 54.407 54.840 0.077 0.000 0.819 276 L CB 1.842 43.923 42.059 0.038 0.000 1.294 276 L HN 0.723 nan 8.230 nan 0.000 0.414 277 H N 4.414 123.467 119.070 -0.029 0.000 2.759 277 H HA 0.681 5.237 4.556 -0.001 0.000 0.354 277 H C -1.385 173.830 175.328 -0.189 0.000 1.074 277 H CA -0.619 55.308 56.048 -0.202 0.000 1.226 277 H CB 1.398 30.907 29.762 -0.422 0.000 1.648 277 H HN 0.549 nan 8.280 nan 0.000 0.529 278 I N 5.761 126.011 120.570 -0.534 0.000 2.339 278 I HA 0.175 4.344 4.170 -0.001 0.000 0.290 278 I C -0.621 175.286 176.117 -0.349 0.000 0.994 278 I CA -0.481 60.682 61.300 -0.228 0.000 1.191 278 I CB 0.320 38.239 38.000 -0.135 0.000 1.343 278 I HN 0.532 nan 8.210 nan 0.000 0.458 279 F N 7.823 127.810 119.950 0.062 0.000 2.411 279 F HA 0.392 4.918 4.527 -0.001 0.000 0.350 279 F C -1.722 174.005 175.800 -0.121 0.000 1.114 279 F CA -1.966 56.019 58.000 -0.026 0.000 1.135 279 F CB 0.858 39.704 39.000 -0.257 0.000 1.120 279 F HN 0.273 nan 8.300 nan 0.000 0.495 280 P HA 0.146 nan 4.420 nan 0.000 0.274 280 P C -0.522 176.810 177.300 0.054 0.000 1.231 280 P CA -0.256 62.864 63.100 0.034 0.000 0.790 280 P CB 0.746 32.461 31.700 0.025 0.000 0.951 281 R N -1.330 119.203 120.500 0.056 0.000 3.641 281 R HA -0.113 4.226 4.340 -0.001 0.000 0.286 281 R C -0.125 176.241 176.300 0.109 0.000 1.153 281 R CA 0.888 57.037 56.100 0.082 0.000 0.775 281 R CB -2.679 27.694 30.300 0.122 0.000 1.215 281 R HN 0.704 nan 8.270 nan 0.000 0.474 282 A N 0.155 122.995 122.820 0.034 0.000 2.374 282 A HA 0.639 4.958 4.320 -0.001 0.000 0.305 282 A C 0.440 178.042 177.584 0.030 0.000 1.053 282 A CA -0.332 51.708 52.037 0.004 0.000 0.726 282 A CB 1.058 19.794 19.000 -0.441 0.000 1.229 282 A HN 0.471 nan 8.150 nan 0.000 0.431 283 C N 0.693 120.061 119.300 0.112 0.000 2.325 283 C HA 0.770 5.230 4.460 -0.001 0.000 0.370 283 C C 0.722 175.885 174.990 0.288 0.000 1.217 283 C CA -0.739 58.347 59.018 0.114 0.000 2.254 283 C CB -0.285 27.492 27.740 0.063 0.000 2.282 283 C HN 0.970 nan 8.230 nan 0.000 0.564 284 H N -0.198 118.959 119.070 0.146 0.000 3.064 284 H HA 0.390 4.945 4.556 -0.001 0.000 0.329 284 H C 1.494 176.908 175.328 0.143 0.000 1.020 284 H CA 2.453 58.600 56.048 0.167 0.000 1.402 284 H CB 0.120 29.984 29.762 0.170 0.000 1.379 284 H HN 1.579 nan 8.280 nan 0.000 0.594 285 G N 3.875 112.519 108.800 -0.260 0.000 2.143 285 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.249 285 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.249 285 G C 0.983 175.840 174.900 -0.072 0.000 0.981 285 G CA 0.511 45.498 45.100 -0.187 0.000 0.665 285 G HN 0.751 nan 8.290 nan 0.000 0.528 286 F N 1.445 121.409 119.950 0.023 0.000 2.154 286 F HA -0.075 4.451 4.527 -0.001 0.000 0.301 286 F C 2.039 177.894 175.800 0.092 0.000 1.087 286 F CA 1.702 59.759 58.000 0.095 0.000 1.274 286 F CB -0.451 38.677 39.000 0.212 0.000 1.009 286 F HN 0.264 nan 8.300 nan 0.000 0.485 287 D N -0.162 119.880 120.400 -0.596 0.000 2.317 287 D HA -0.082 4.558 4.640 -0.001 0.000 0.211 287 D C 1.687 177.945 176.300 -0.070 0.000 0.966 287 D CA 1.041 54.800 54.000 -0.401 0.000 0.876 287 D CB -0.426 39.892 40.800 -0.803 0.000 0.927 287 D HN 0.439 nan 8.370 nan 0.000 0.519 288 S N 0.443 116.108 115.700 -0.059 0.000 2.388 288 S HA 0.082 4.551 4.470 -0.001 0.000 0.223 288 S C 2.197 176.827 174.600 0.049 0.000 1.034 288 S CA 0.083 58.297 58.200 0.024 0.000 0.963 288 S CB -0.090 63.115 63.200 0.009 0.000 0.827 288 S HN 0.195 nan 8.310 nan 0.000 0.481 289 L N 0.496 121.749 121.223 0.050 0.000 2.083 289 L HA 0.096 4.435 4.340 -0.001 0.000 0.209 289 L C 0.604 177.507 176.870 0.056 0.000 1.083 289 L CA 1.048 55.920 54.840 0.053 0.000 0.752 289 L CB -0.077 42.013 42.059 0.051 0.000 0.899 289 L HN 0.207 nan 8.230 nan 0.000 0.433 290 L N 0.190 121.474 121.223 0.102 0.000 2.475 290 L HA 0.209 4.549 4.340 -0.001 0.000 0.253 290 L C -1.801 175.189 176.870 0.200 0.000 1.483 290 L CA -0.900 54.016 54.840 0.127 0.000 0.869 290 L CB 1.544 43.655 42.059 0.088 0.000 1.086 290 L HN -0.123 nan 8.230 nan 0.000 0.514 291 P HA -0.093 nan 4.420 nan 0.000 0.226 291 P C 0.697 178.141 177.300 0.239 0.000 1.153 291 P CA 0.955 64.194 63.100 0.232 0.000 0.777 291 P CB 0.427 32.279 31.700 0.254 0.000 0.794 292 E N -1.818 118.498 120.200 0.194 0.000 2.478 292 E HA -0.039 4.310 4.350 -0.001 0.000 0.194 292 E C 0.495 177.221 176.600 0.210 0.000 1.045 292 E CA -0.196 56.307 56.400 0.172 0.000 0.868 292 E CB -0.419 29.357 29.700 0.126 0.000 0.885 292 E HN 0.309 nan 8.360 nan 0.000 0.505 293 W N 3.741 125.048 121.300 0.013 0.000 2.193 293 W HA -0.048 4.611 4.660 -0.001 0.000 0.338 293 W C 1.554 178.061 176.519 -0.020 0.000 1.310 293 W CA 0.581 57.926 57.345 -0.000 0.000 1.243 293 W CB 0.695 30.157 29.460 0.003 0.000 1.165 293 W HN -0.024 nan 8.180 nan 0.000 0.566 294 T N 0.653 115.148 114.554 -0.097 0.000 2.737 294 T HA -0.271 4.078 4.350 -0.001 0.000 0.269 294 T C 1.586 175.964 174.700 -0.538 0.000 1.040 294 T CA 2.298 64.242 62.100 -0.259 0.000 1.142 294 T CB -0.770 68.000 68.868 -0.164 0.000 0.861 294 T HN 0.540 nan 8.240 nan 0.000 0.456 295 T N 1.929 115.768 114.554 -1.192 0.000 2.777 295 T HA -0.058 4.291 4.350 -0.001 0.000 0.266 295 T C 2.462 176.710 174.700 -0.753 0.000 1.040 295 T CA 1.449 62.860 62.100 -1.149 0.000 1.141 295 T CB -0.547 67.087 68.868 -2.057 0.000 0.868 295 T HN 0.497 nan 8.240 nan 0.000 0.444 296 S N 1.382 116.760 115.700 -0.536 0.000 2.368 296 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 296 S C 2.235 176.373 174.600 -0.770 0.000 1.030 296 S CA 0.838 58.735 58.200 -0.506 0.000 0.999 296 S CB -0.294 62.759 63.200 -0.246 0.000 0.844 296 S HN 0.436 nan 8.310 nan 0.000 0.459 297 Q N 0.984 120.553 119.800 -0.385 0.000 2.124 297 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 297 Q C 2.301 178.198 176.000 -0.171 0.000 0.977 297 Q CA 1.008 56.707 55.803 -0.172 0.000 0.850 297 Q CB -0.300 28.419 28.738 -0.033 0.000 0.901 297 Q HN 0.528 nan 8.270 nan 0.000 0.429 298 R N 0.300 120.670 120.500 -0.217 0.000 2.096 298 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 298 R C 2.393 178.634 176.300 -0.098 0.000 1.127 298 R CA 0.869 56.902 56.100 -0.112 0.000 0.968 298 R CB -0.436 29.823 30.300 -0.069 0.000 0.861 298 R HN 0.146 nan 8.270 nan 0.000 0.440 299 L N 0.414 121.438 121.223 -0.333 0.000 1.989 299 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 299 L C 1.871 178.634 176.870 -0.178 0.000 1.071 299 L CA 1.842 56.470 54.840 -0.353 0.000 0.749 299 L CB -0.539 41.050 42.059 -0.783 0.000 0.890 299 L HN -0.036 nan 8.230 nan 0.000 0.431 300 F N 0.368 120.212 119.950 -0.178 0.000 2.126 300 F HA -0.170 4.357 4.527 -0.001 0.000 0.299 300 F C 2.606 178.327 175.800 -0.132 0.000 1.096 300 F CA 1.018 58.919 58.000 -0.165 0.000 1.255 300 F CB -1.768 37.136 39.000 -0.161 0.000 0.997 300 F HN 0.248 nan 8.300 nan 0.000 0.479 301 A N -0.383 122.480 122.820 0.071 0.000 1.930 301 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 301 A C 2.335 179.936 177.584 0.027 0.000 1.175 301 A CA 1.548 53.584 52.037 -0.000 0.000 0.627 301 A CB -0.800 18.227 19.000 0.045 0.000 0.815 301 A HN 0.404 nan 8.150 nan 0.000 0.443 302 M N -0.686 118.960 119.600 0.077 0.000 2.132 302 M HA -0.231 4.248 4.480 -0.001 0.000 0.263 302 M C 2.261 178.614 176.300 0.089 0.000 1.065 302 M CA 1.900 57.265 55.300 0.109 0.000 1.122 302 M CB -0.242 32.416 32.600 0.097 0.000 1.365 302 M HN 0.525 nan 8.290 nan 0.000 0.411 303 Q N -0.416 119.421 119.800 0.062 0.000 2.084 303 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 303 Q C 2.033 178.016 176.000 -0.027 0.000 0.978 303 Q CA 1.529 57.359 55.803 0.045 0.000 0.844 303 Q CB -0.481 28.286 28.738 0.048 0.000 0.898 303 Q HN 0.748 nan 8.270 nan 0.000 0.426 304 G N 0.419 109.175 108.800 -0.074 0.000 2.418 304 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 304 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 304 G C 1.133 175.933 174.900 -0.166 0.000 1.158 304 G CA 0.838 45.844 45.100 -0.156 0.000 0.771 304 G HN 0.333 nan 8.290 nan 0.000 0.545 305 H N 0.632 119.678 119.070 -0.041 0.000 2.395 305 H HA 0.119 4.674 4.556 -0.001 0.000 0.299 305 H C 2.892 178.155 175.328 -0.109 0.000 1.070 305 H CA 1.043 57.061 56.048 -0.050 0.000 1.356 305 H CB -0.351 29.395 29.762 -0.026 0.000 1.401 305 H HN 0.384 nan 8.280 nan 0.000 0.524 306 A N 0.977 123.783 122.820 -0.025 0.000 1.873 306 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 306 A C 2.689 179.909 177.584 -0.607 0.000 1.186 306 A CA 0.983 52.907 52.037 -0.190 0.000 0.616 306 A CB -0.830 18.159 19.000 -0.019 0.000 0.823 306 A HN 0.269 nan 8.150 nan 0.000 0.442 307 L N -0.842 120.036 121.223 -0.575 0.000 2.056 307 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 307 L C 3.102 179.595 176.870 -0.627 0.000 1.078 307 L CA 0.993 55.324 54.840 -0.848 0.000 0.749 307 L CB -0.491 41.241 42.059 -0.544 0.000 0.901 307 L HN 0.442 nan 8.230 nan 0.000 0.433 308 A N -0.250 122.455 122.820 -0.192 0.000 1.933 308 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 308 A C 1.876 179.520 177.584 0.100 0.000 1.175 308 A CA 1.957 54.068 52.037 0.124 0.000 0.628 308 A CB -0.478 18.614 19.000 0.153 0.000 0.814 308 A HN 0.347 nan 8.150 nan 0.000 0.444 309 D N -0.024 120.346 120.400 -0.049 0.000 2.178 309 D HA 0.003 4.643 4.640 -0.001 0.000 0.202 309 D C 2.168 178.409 176.300 -0.099 0.000 0.974 309 D CA 1.343 55.325 54.000 -0.031 0.000 0.841 309 D CB -0.320 40.456 40.800 -0.040 0.000 0.953 309 D HN 0.433 nan 8.370 nan 0.000 0.478 310 A N 0.132 122.759 122.820 -0.322 0.000 1.898 310 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 310 A C 1.778 179.284 177.584 -0.130 0.000 1.181 310 A CA 0.840 52.686 52.037 -0.319 0.000 0.620 310 A CB -0.625 17.940 19.000 -0.726 0.000 0.819 310 A HN 0.108 nan 8.150 nan 0.000 0.442 311 F N -2.130 117.681 119.950 -0.232 0.000 2.416 311 F HA 0.129 4.656 4.527 -0.001 0.000 0.296 311 F C 0.226 175.654 175.800 -0.621 0.000 1.099 311 F CA 0.038 57.766 58.000 -0.454 0.000 1.427 311 F CB -0.394 38.230 39.000 -0.628 0.000 1.079 311 F HN 0.245 nan 8.300 nan 0.000 0.536 312 Y N 0.590 120.978 120.300 0.148 0.000 2.511 312 Y HA 0.348 4.898 4.550 -0.001 0.000 0.356 312 Y C -1.981 173.948 175.900 0.049 0.000 1.002 312 Y CA -2.919 55.233 58.100 0.087 0.000 1.127 312 Y CB -0.746 37.760 38.460 0.077 0.000 1.137 312 Y HN -0.141 nan 8.280 nan 0.000 0.652 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.150 63.100 0.084 0.000 0.800 313 P CB 0.000 31.733 31.700 0.056 0.000 0.726