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 1ni9_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMRRELAIE FSRVTESAAL AGYKWLGRGD KNTADGAAVN AMRIMLNQVN DATA SEQUENCE IDGTIVIGEG EXXXAPMLYI GEKVGTGRGD AVDIAVDPIE GTXXXXXXQA DATA SEQUENCE NALAVLAVGD KGCFLNAPDM YMEKLIVGPG AKGTIDLNLP LADNLRNVAA DATA SEQUENCE ALGKPLSELT VTILAKXXHD AVIAEMQQLG VRVFAIPDGD VAASILTCMP DATA SEQUENCE DSEVDVLYGI GGAPEGVVSA AVIRALDGDM NGRLLAXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGIEAGKVLR LGDMARSDNV IFSATGITKG DLLEGISRKG DATA SEQUENCE NIATTETLLI RGKSRTIRRI QSIHYLDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.968 174.900 0.114 0.000 0.946 -1 G CA 0.000 45.176 45.100 0.127 0.000 0.502 0 H N -1.458 117.615 119.070 0.005 0.000 2.928 0 H HA 0.646 5.201 4.556 -0.001 0.000 0.371 0 H C -0.018 175.319 175.328 0.014 0.000 1.186 0 H CA -1.018 55.033 56.048 0.004 0.000 1.134 0 H CB 1.185 30.948 29.762 0.002 0.000 1.824 0 H HN 0.863 nan 8.280 nan 0.000 0.554 1 M N 1.224 120.826 119.600 0.004 0.000 2.228 1 M HA 0.325 4.804 4.480 -0.001 0.000 0.351 1 M C 0.494 176.764 176.300 -0.051 0.000 1.233 1 M CA -0.519 54.763 55.300 -0.030 0.000 1.129 1 M CB 0.717 33.358 32.600 0.068 0.000 1.604 1 M HN 0.607 nan 8.290 nan 0.000 0.457 2 R N 3.032 123.465 120.500 -0.110 0.000 2.738 2 R HA 0.215 4.554 4.340 -0.001 0.000 0.268 2 R C 0.773 177.076 176.300 0.005 0.000 1.062 2 R CA -0.314 55.744 56.100 -0.070 0.000 1.158 2 R CB 0.461 30.704 30.300 -0.095 0.000 1.046 2 R HN 0.987 nan 8.270 nan 0.000 0.493 3 R N 0.934 121.449 120.500 0.026 0.000 2.115 3 R HA -0.112 4.227 4.340 -0.001 0.000 0.230 3 R C 0.726 177.023 176.300 -0.004 0.000 1.111 3 R CA 1.498 57.617 56.100 0.033 0.000 0.976 3 R CB -0.198 30.126 30.300 0.040 0.000 0.870 3 R HN 0.690 nan 8.270 nan 0.000 0.445 4 E N 0.804 120.984 120.200 -0.033 0.000 2.409 4 E HA -0.055 4.295 4.350 -0.001 0.000 0.198 4 E C 1.162 177.689 176.600 -0.122 0.000 1.024 4 E CA 0.373 56.737 56.400 -0.059 0.000 0.861 4 E CB 0.018 29.683 29.700 -0.057 0.000 0.788 4 E HN 0.162 nan 8.360 nan 0.000 0.521 5 L N -0.148 120.975 121.223 -0.168 0.000 2.622 5 L HA 0.087 4.427 4.340 -0.001 0.000 0.233 5 L C 1.775 178.324 176.870 -0.536 0.000 1.156 5 L CA 0.699 55.298 54.840 -0.403 0.000 0.866 5 L CB -1.069 40.748 42.059 -0.404 0.000 0.980 5 L HN 0.093 nan 8.230 nan 0.000 0.448 6 A N -0.199 122.507 122.820 -0.189 0.000 1.851 6 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 6 A C 2.138 179.691 177.584 -0.052 0.000 1.195 6 A CA 1.578 53.594 52.037 -0.035 0.000 0.622 6 A CB -0.545 18.474 19.000 0.031 0.000 0.831 6 A HN 0.238 nan 8.150 nan 0.000 0.444 7 I N 0.356 120.882 120.570 -0.074 0.000 2.335 7 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 7 I C 2.325 178.398 176.117 -0.073 0.000 1.129 7 I CA 1.410 62.683 61.300 -0.045 0.000 1.402 7 I CB -1.159 36.816 38.000 -0.042 0.000 1.069 7 I HN 0.454 nan 8.210 nan 0.000 0.424 8 E N 0.301 120.381 120.200 -0.199 0.000 2.110 8 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 8 E C 2.192 178.727 176.600 -0.108 0.000 0.988 8 E CA 1.183 57.450 56.400 -0.222 0.000 0.804 8 E CB -0.285 29.173 29.700 -0.403 0.000 0.745 8 E HN 0.372 nan 8.360 nan 0.000 0.458 9 F N 1.620 121.571 119.950 0.002 0.000 2.186 9 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 9 F C 2.819 178.623 175.800 0.008 0.000 1.090 9 F CA 1.122 59.121 58.000 -0.002 0.000 1.307 9 F CB -1.265 37.729 39.000 -0.009 0.000 1.019 9 F HN -0.008 nan 8.300 nan 0.000 0.489 10 S N 0.570 116.377 115.700 0.178 0.000 2.382 10 S HA -0.202 4.267 4.470 -0.001 0.000 0.228 10 S C 2.085 176.740 174.600 0.093 0.000 1.027 10 S CA 0.890 59.160 58.200 0.117 0.000 0.991 10 S CB -0.663 62.587 63.200 0.084 0.000 0.823 10 S HN 0.379 nan 8.310 nan 0.000 0.469 11 R N 0.576 121.124 120.500 0.081 0.000 2.120 11 R HA 0.001 4.340 4.340 -0.001 0.000 0.234 11 R C 2.243 178.591 176.300 0.081 0.000 1.123 11 R CA 1.343 57.490 56.100 0.080 0.000 0.975 11 R CB -0.739 29.598 30.300 0.061 0.000 0.866 11 R HN 0.399 nan 8.270 nan 0.000 0.446 12 V N 0.739 120.713 119.914 0.099 0.000 2.307 12 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 12 V C 2.591 178.719 176.094 0.057 0.000 1.045 12 V CA 2.357 64.708 62.300 0.085 0.000 1.024 12 V CB -0.757 31.134 31.823 0.114 0.000 0.651 12 V HN 0.526 nan 8.190 nan 0.000 0.449 13 T N -1.971 112.619 114.554 0.060 0.000 2.904 13 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 13 T C 1.622 176.337 174.700 0.026 0.000 1.059 13 T CA 1.407 63.530 62.100 0.039 0.000 1.137 13 T CB -0.329 68.565 68.868 0.043 0.000 0.879 13 T HN 0.556 nan 8.240 nan 0.000 0.467 14 E N 1.394 121.611 120.200 0.028 0.000 2.051 14 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 14 E C 2.607 179.173 176.600 -0.056 0.000 0.991 14 E CA 1.494 57.887 56.400 -0.012 0.000 0.799 14 E CB -0.202 29.522 29.700 0.041 0.000 0.748 14 E HN 0.521 nan 8.360 nan 0.000 0.449 15 S N 0.806 116.500 115.700 -0.010 0.000 2.356 15 S HA -0.183 4.287 4.470 -0.001 0.000 0.223 15 S C 2.164 176.774 174.600 0.017 0.000 1.032 15 S CA 0.960 59.158 58.200 -0.005 0.000 1.005 15 S CB -0.294 62.923 63.200 0.029 0.000 0.867 15 S HN 0.398 nan 8.310 nan 0.000 0.449 16 A N 1.862 124.697 122.820 0.025 0.000 1.892 16 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 16 A C 2.391 180.009 177.584 0.056 0.000 1.188 16 A CA 1.973 54.033 52.037 0.038 0.000 0.631 16 A CB -1.256 17.760 19.000 0.027 0.000 0.822 16 A HN 0.538 nan 8.150 nan 0.000 0.447 17 A N -0.584 122.257 122.820 0.034 0.000 1.877 17 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 17 A C 2.192 179.832 177.584 0.094 0.000 1.186 17 A CA 1.599 53.661 52.037 0.042 0.000 0.620 17 A CB -0.608 18.381 19.000 -0.017 0.000 0.822 17 A HN 0.470 nan 8.150 nan 0.000 0.443 18 L N -0.815 120.427 121.223 0.032 0.000 2.093 18 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 18 L C 3.057 180.106 176.870 0.299 0.000 1.085 18 L CA 0.962 55.876 54.840 0.123 0.000 0.755 18 L CB -0.455 41.564 42.059 -0.068 0.000 0.904 18 L HN 0.414 nan 8.230 nan 0.000 0.435 19 A N 0.119 123.042 122.820 0.172 0.000 1.902 19 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 19 A C 2.366 180.095 177.584 0.242 0.000 1.181 19 A CA 1.861 54.007 52.037 0.181 0.000 0.623 19 A CB -1.174 17.901 19.000 0.125 0.000 0.818 19 A HN 0.440 nan 8.150 nan 0.000 0.443 20 G N -1.282 107.650 108.800 0.220 0.000 2.453 20 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.215 20 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.215 20 G C 1.474 176.493 174.900 0.198 0.000 1.147 20 G CA 1.003 46.237 45.100 0.223 0.000 0.802 20 G HN 0.809 nan 8.290 nan 0.000 0.535 21 Y N 1.114 121.442 120.300 0.048 0.000 2.224 21 Y HA 0.075 4.625 4.550 -0.000 0.000 0.289 21 Y C 2.539 178.415 175.900 -0.040 0.000 1.146 21 Y CA 1.642 59.745 58.100 0.004 0.000 1.182 21 Y CB -0.211 38.237 38.460 -0.020 0.000 0.983 21 Y HN 0.078 nan 8.280 nan 0.000 0.524 22 K N 0.008 119.869 120.400 -0.899 0.000 2.057 22 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 22 K C 1.698 177.986 176.600 -0.520 0.000 1.050 22 K CA 1.933 57.733 56.287 -0.812 0.000 0.935 22 K CB -0.507 31.392 32.500 -1.001 0.000 0.715 22 K HN 0.437 nan 8.250 nan 0.000 0.439 23 W N 0.885 122.082 121.300 -0.171 0.000 2.363 23 W HA -0.130 4.529 4.660 -0.002 0.000 0.296 23 W C 1.938 178.421 176.519 -0.060 0.000 1.212 23 W CA 0.010 57.300 57.345 -0.091 0.000 1.260 23 W CB -0.334 29.088 29.460 -0.064 0.000 1.131 23 W HN 0.056 nan 8.180 nan 0.000 0.530 24 L N 0.573 121.875 121.223 0.131 0.000 2.156 24 L HA 0.146 4.485 4.340 -0.001 0.000 0.208 24 L C 2.331 179.225 176.870 0.040 0.000 1.095 24 L CA 2.176 57.071 54.840 0.091 0.000 0.770 24 L CB -1.254 40.863 42.059 0.097 0.000 0.914 24 L HN 0.012 nan 8.230 nan 0.000 0.439 25 G N -0.877 107.914 108.800 -0.016 0.000 2.422 25 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 25 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 25 G C 1.608 176.483 174.900 -0.042 0.000 1.140 25 G CA 0.330 45.409 45.100 -0.035 0.000 0.775 25 G HN 0.379 nan 8.290 nan 0.000 0.545 26 R N 0.087 120.556 120.500 -0.052 0.000 2.319 26 R HA 0.217 4.556 4.340 -0.001 0.000 0.204 26 R C 1.853 178.171 176.300 0.031 0.000 0.954 26 R CA 0.399 56.486 56.100 -0.022 0.000 1.066 26 R CB 0.005 30.286 30.300 -0.032 0.000 0.991 26 R HN 0.341 nan 8.270 nan 0.000 0.486 27 G N 1.335 110.158 108.800 0.038 0.000 2.196 27 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.268 27 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.268 27 G C -0.223 174.718 174.900 0.068 0.000 0.975 27 G CA 0.381 45.509 45.100 0.047 0.000 0.648 27 G HN 0.364 nan 8.290 nan 0.000 0.538 28 D N 0.725 121.194 120.400 0.115 0.000 2.545 28 D HA 0.249 4.888 4.640 -0.001 0.000 0.227 28 D C 1.414 177.772 176.300 0.098 0.000 1.150 28 D CA 0.352 54.426 54.000 0.124 0.000 1.046 28 D CB 0.937 41.873 40.800 0.227 0.000 1.098 28 D HN 0.235 nan 8.370 nan 0.000 0.502 29 K N 1.781 122.215 120.400 0.057 0.000 2.057 29 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 29 K C 1.597 178.206 176.600 0.015 0.000 1.049 29 K CA 0.899 57.212 56.287 0.042 0.000 0.931 29 K CB -0.116 32.401 32.500 0.028 0.000 0.714 29 K HN 0.373 nan 8.250 nan 0.000 0.440 30 N N -0.016 118.679 118.700 -0.007 0.000 2.166 30 N HA -0.079 4.660 4.740 -0.001 0.000 0.186 30 N C 1.878 177.341 175.510 -0.080 0.000 1.019 30 N CA 2.008 55.035 53.050 -0.037 0.000 0.856 30 N CB -0.796 37.666 38.487 -0.043 0.000 0.993 30 N HN 0.416 nan 8.380 nan 0.000 0.426 31 T N 0.983 115.470 114.554 -0.112 0.000 2.746 31 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 31 T C 1.991 176.564 174.700 -0.211 0.000 1.039 31 T CA 1.322 63.258 62.100 -0.273 0.000 1.142 31 T CB -0.318 68.293 68.868 -0.428 0.000 0.866 31 T HN 0.328 nan 8.240 nan 0.000 0.444 32 A N 1.468 124.287 122.820 -0.000 0.000 1.902 32 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 32 A C 2.108 179.712 177.584 0.034 0.000 1.181 32 A CA 2.087 54.184 52.037 0.100 0.000 0.623 32 A CB -0.798 18.287 19.000 0.142 0.000 0.818 32 A HN 0.489 nan 8.150 nan 0.000 0.443 33 D N -0.963 119.436 120.400 -0.001 0.000 2.084 33 D HA -0.008 4.632 4.640 -0.001 0.000 0.196 33 D C 2.082 178.365 176.300 -0.029 0.000 0.985 33 D CA 1.618 55.614 54.000 -0.007 0.000 0.826 33 D CB -0.457 40.336 40.800 -0.012 0.000 0.978 33 D HN 0.289 nan 8.370 nan 0.000 0.456 34 G N 0.194 108.955 108.800 -0.064 0.000 2.469 34 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.219 34 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.219 34 G C 1.669 176.527 174.900 -0.070 0.000 1.150 34 G CA 1.333 46.386 45.100 -0.078 0.000 0.763 34 G HN 0.427 nan 8.290 nan 0.000 0.561 35 A N 0.964 123.733 122.820 -0.085 0.000 1.898 35 A HA 0.361 4.681 4.320 -0.001 0.000 0.216 35 A C 2.820 180.418 177.584 0.023 0.000 1.181 35 A CA 2.134 54.148 52.037 -0.038 0.000 0.620 35 A CB -0.744 18.246 19.000 -0.016 0.000 0.819 35 A HN 0.790 nan 8.150 nan 0.000 0.442 36 A N -0.630 122.210 122.820 0.033 0.000 1.902 36 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 36 A C 2.244 179.837 177.584 0.016 0.000 1.181 36 A CA 1.708 53.769 52.037 0.040 0.000 0.623 36 A CB -0.964 18.061 19.000 0.042 0.000 0.818 36 A HN 0.350 nan 8.150 nan 0.000 0.443 37 V N 0.708 120.621 119.914 -0.001 0.000 2.295 37 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 37 V C 2.456 178.543 176.094 -0.011 0.000 1.049 37 V CA 2.507 64.800 62.300 -0.012 0.000 1.024 37 V CB -0.989 30.823 31.823 -0.019 0.000 0.648 37 V HN 0.794 nan 8.190 nan 0.000 0.447 38 N N 0.172 118.867 118.700 -0.009 0.000 2.084 38 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 38 N C 1.739 177.253 175.510 0.006 0.000 1.030 38 N CA 1.735 54.782 53.050 -0.005 0.000 0.849 38 N CB -0.347 38.134 38.487 -0.009 0.000 1.012 38 N HN 0.417 nan 8.380 nan 0.000 0.423 39 A N 0.547 123.377 122.820 0.017 0.000 1.902 39 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 39 A C 2.295 179.891 177.584 0.021 0.000 1.181 39 A CA 1.595 53.648 52.037 0.026 0.000 0.623 39 A CB -0.772 18.252 19.000 0.040 0.000 0.818 39 A HN 0.552 nan 8.150 nan 0.000 0.443 40 M N -0.889 118.719 119.600 0.012 0.000 2.108 40 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 40 M C 2.336 178.635 176.300 -0.001 0.000 1.066 40 M CA 2.114 57.417 55.300 0.005 0.000 1.107 40 M CB -0.191 32.403 32.600 -0.009 0.000 1.356 40 M HN 0.470 nan 8.290 nan 0.000 0.406 41 R N 0.397 120.890 120.500 -0.012 0.000 2.083 41 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 41 R C 1.979 178.278 176.300 -0.002 0.000 1.137 41 R CA 2.038 58.126 56.100 -0.019 0.000 0.951 41 R CB -0.488 29.796 30.300 -0.027 0.000 0.851 41 R HN 0.491 nan 8.270 nan 0.000 0.434 42 I N 0.425 121.000 120.570 0.008 0.000 2.226 42 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 42 I C 2.212 178.343 176.117 0.023 0.000 1.100 42 I CA 0.997 62.306 61.300 0.016 0.000 1.374 42 I CB -0.093 37.919 38.000 0.021 0.000 1.057 42 I HN 0.230 nan 8.210 nan 0.000 0.413 43 M N -0.262 119.356 119.600 0.030 0.000 2.288 43 M HA -0.066 4.413 4.480 -0.001 0.000 0.266 43 M C 2.382 178.713 176.300 0.052 0.000 1.072 43 M CA 1.492 56.817 55.300 0.042 0.000 1.132 43 M CB -0.939 31.691 32.600 0.050 0.000 1.386 43 M HN 0.234 nan 8.290 nan 0.000 0.432 44 L N 0.539 121.791 121.223 0.049 0.000 2.083 44 L HA -0.242 4.097 4.340 -0.001 0.000 0.209 44 L C 1.883 178.783 176.870 0.049 0.000 1.083 44 L CA 0.939 55.818 54.840 0.065 0.000 0.752 44 L CB -0.696 41.380 42.059 0.027 0.000 0.899 44 L HN 0.339 nan 8.230 nan 0.000 0.433 45 N N -0.482 118.234 118.700 0.026 0.000 2.520 45 N HA -0.135 4.605 4.740 -0.001 0.000 0.185 45 N C 1.589 177.110 175.510 0.019 0.000 1.068 45 N CA 0.682 53.743 53.050 0.018 0.000 0.911 45 N CB -0.058 38.435 38.487 0.010 0.000 0.961 45 N HN 0.377 nan 8.380 nan 0.000 0.446 46 Q N -0.017 119.797 119.800 0.023 0.000 2.451 46 Q HA 0.140 4.479 4.340 -0.001 0.000 0.206 46 Q C 0.160 176.163 176.000 0.006 0.000 0.947 46 Q CA 0.101 55.913 55.803 0.015 0.000 0.937 46 Q CB 0.223 28.971 28.738 0.016 0.000 1.025 46 Q HN 0.112 nan 8.270 nan 0.000 0.511 47 V N 2.088 122.012 119.914 0.017 0.000 2.509 47 V HA 0.142 4.261 4.120 -0.001 0.000 0.284 47 V C 0.234 176.331 176.094 0.005 0.000 1.047 47 V CA -0.609 61.691 62.300 0.000 0.000 0.952 47 V CB 1.199 33.046 31.823 0.040 0.000 0.988 47 V HN 0.184 nan 8.190 nan 0.000 0.469 48 N N 4.962 123.651 118.700 -0.019 0.000 2.895 48 N HA 0.410 5.150 4.740 -0.001 0.000 0.277 48 N C -0.461 175.050 175.510 0.001 0.000 1.185 48 N CA -0.115 52.928 53.050 -0.012 0.000 1.106 48 N CB -0.115 38.357 38.487 -0.024 0.000 1.422 48 N HN 0.686 nan 8.380 nan 0.000 0.521 49 I N -3.129 117.458 120.570 0.029 0.000 2.969 49 I HA 0.511 4.680 4.170 -0.001 0.000 0.307 49 I C -1.002 175.135 176.117 0.032 0.000 1.149 49 I CA -1.206 60.122 61.300 0.046 0.000 1.008 49 I CB 2.187 40.256 38.000 0.115 0.000 1.232 49 I HN -0.118 nan 8.210 nan 0.000 0.435 50 D N 3.148 123.563 120.400 0.025 0.000 2.493 50 D HA 0.470 5.109 4.640 -0.001 0.000 0.235 50 D C -0.080 176.228 176.300 0.015 0.000 1.117 50 D CA 0.012 54.022 54.000 0.015 0.000 0.930 50 D CB 0.851 41.657 40.800 0.010 0.000 1.010 50 D HN 0.873 nan 8.370 nan 0.000 0.514 51 G N 1.512 110.319 108.800 0.011 0.000 2.389 51 G HA2 0.538 4.498 3.960 -0.001 0.000 0.317 51 G HA3 0.538 4.498 3.960 -0.001 0.000 0.317 51 G C -0.408 174.480 174.900 -0.020 0.000 1.137 51 G CA -0.428 44.672 45.100 -0.000 0.000 0.870 51 G HN 0.296 nan 8.290 nan 0.000 0.496 52 T N 2.489 117.031 114.554 -0.021 0.000 2.841 52 T HA 0.321 4.670 4.350 -0.001 0.000 0.285 52 T C 0.134 174.805 174.700 -0.048 0.000 0.991 52 T CA -0.411 61.669 62.100 -0.033 0.000 0.966 52 T CB 1.279 70.143 68.868 -0.007 0.000 0.962 52 T HN 0.290 nan 8.240 nan 0.000 0.438 53 I N 4.756 125.270 120.570 -0.092 0.000 2.436 53 I HA 0.073 4.242 4.170 -0.001 0.000 0.289 53 I C 1.600 177.671 176.117 -0.076 0.000 1.083 53 I CA 0.206 61.439 61.300 -0.112 0.000 1.372 53 I CB 0.603 38.499 38.000 -0.173 0.000 1.408 53 I HN 0.574 nan 8.210 nan 0.000 0.516 54 V N 5.530 125.401 119.914 -0.072 0.000 3.570 54 V HA 0.406 4.525 4.120 -0.001 0.000 0.257 54 V C 0.626 176.652 176.094 -0.113 0.000 1.272 54 V CA 0.412 62.682 62.300 -0.050 0.000 1.079 54 V CB 0.380 32.222 31.823 0.032 0.000 0.829 54 V HN 0.492 nan 8.190 nan 0.000 0.454 55 I N 0.644 121.092 120.570 -0.204 0.000 2.534 55 I HA 0.821 4.991 4.170 -0.001 0.000 0.288 55 I C 0.371 176.378 176.117 -0.184 0.000 1.077 55 I CA 0.188 61.360 61.300 -0.214 0.000 1.051 55 I CB 1.824 39.617 38.000 -0.344 0.000 1.234 55 I HN 0.287 nan 8.210 nan 0.000 0.425 56 G N 4.039 112.764 108.800 -0.124 0.000 2.818 56 G HA2 0.145 4.104 3.960 -0.001 0.000 0.109 56 G HA3 0.145 4.104 3.960 -0.001 0.000 0.109 56 G C -0.067 174.794 174.900 -0.065 0.000 1.206 56 G CA -0.139 44.900 45.100 -0.102 0.000 1.243 56 G HN 0.379 nan 8.290 nan 0.000 0.609 57 E N 0.808 120.984 120.200 -0.040 0.000 2.474 57 E HA 0.383 4.733 4.350 -0.001 0.000 0.195 57 E C 0.951 177.550 176.600 -0.002 0.000 1.039 57 E CA 0.833 57.221 56.400 -0.019 0.000 0.881 57 E CB 1.004 30.699 29.700 -0.008 0.000 0.970 57 E HN 1.298 nan 8.360 nan 0.000 0.486 58 G N 0.042 108.845 108.800 0.005 0.000 2.440 58 G HA2 0.302 4.262 3.960 -0.001 0.000 0.684 58 G HA3 0.302 4.262 3.960 -0.001 0.000 0.684 58 G C -0.450 174.476 174.900 0.042 0.000 1.309 58 G CA 0.035 45.140 45.100 0.008 0.000 0.931 58 G HN 0.406 nan 8.290 nan 0.000 0.612 64 P HA 0.216 nan 4.420 nan 0.000 0.245 64 P C 0.141 177.560 177.300 0.199 0.000 1.206 64 P CA 0.594 63.734 63.100 0.065 0.000 0.781 64 P CB 0.262 31.973 31.700 0.018 0.000 0.994 65 M N -0.008 119.707 119.600 0.192 0.000 2.371 65 M HA 0.239 4.719 4.480 -0.001 0.000 0.287 65 M C -0.857 175.460 176.300 0.028 0.000 1.149 65 M CA -0.811 54.562 55.300 0.122 0.000 0.929 65 M CB 1.851 34.477 32.600 0.044 0.000 1.683 65 M HN -0.306 nan 8.290 nan 0.000 0.470 66 L N 4.164 125.321 121.223 -0.111 0.000 3.795 66 L HA -0.267 4.072 4.340 -0.001 0.000 0.489 66 L C -1.173 175.621 176.870 -0.127 0.000 1.259 66 L CA 0.422 55.153 54.840 -0.182 0.000 0.765 66 L CB -2.367 39.624 42.059 -0.113 0.000 1.519 66 L HN 0.679 nan 8.230 nan 0.000 0.842 67 Y N -1.785 118.494 120.300 -0.035 0.000 2.354 67 Y HA 0.701 5.250 4.550 -0.001 0.000 0.322 67 Y C 0.933 176.810 175.900 -0.037 0.000 1.253 67 Y CA -1.767 56.312 58.100 -0.036 0.000 1.272 67 Y CB 0.458 38.900 38.460 -0.030 0.000 1.255 67 Y HN 0.024 nan 8.280 nan 0.000 0.500 68 I N 2.534 123.192 120.570 0.146 0.000 2.742 68 I HA 0.073 4.242 4.170 -0.001 0.000 0.287 68 I C 1.215 177.422 176.117 0.150 0.000 1.186 68 I CA 1.623 62.971 61.300 0.080 0.000 1.417 68 I CB -0.170 37.865 38.000 0.059 0.000 1.377 68 I HN 1.117 nan 8.210 nan 0.000 0.556 69 G N 4.226 113.049 108.800 0.039 0.000 2.175 69 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.244 69 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.244 69 G C 0.234 175.134 174.900 0.001 0.000 0.982 69 G CA -0.018 45.117 45.100 0.058 0.000 0.641 69 G HN 0.687 nan 8.290 nan 0.000 0.527 70 E N 1.123 121.167 120.200 -0.260 0.000 2.392 70 E HA 0.349 4.698 4.350 -0.001 0.000 0.264 70 E C 0.112 176.582 176.600 -0.218 0.000 1.024 70 E CA -0.246 55.856 56.400 -0.496 0.000 0.903 70 E CB 0.350 29.338 29.700 -1.188 0.000 0.963 70 E HN 0.094 nan 8.360 nan 0.000 0.432 71 K N 3.140 123.466 120.400 -0.124 0.000 2.172 71 K HA 0.313 4.632 4.320 -0.001 0.000 0.276 71 K C -0.312 176.245 176.600 -0.072 0.000 1.013 71 K CA -0.540 55.708 56.287 -0.066 0.000 0.913 71 K CB 1.366 33.855 32.500 -0.019 0.000 1.055 71 K HN 0.420 nan 8.250 nan 0.000 0.461 72 V N -2.393 117.490 119.914 -0.053 0.000 3.159 72 V HA 0.935 5.054 4.120 -0.001 0.000 0.308 72 V C 0.044 176.134 176.094 -0.007 0.000 1.190 72 V CA -0.363 61.914 62.300 -0.039 0.000 1.037 72 V CB 1.446 33.234 31.823 -0.058 0.000 1.060 72 V HN 0.973 nan 8.190 nan 0.000 0.437 73 G N 1.487 110.292 108.800 0.007 0.000 2.612 73 G HA2 0.098 4.058 3.960 -0.001 0.000 0.686 73 G HA3 0.098 4.058 3.960 -0.001 0.000 0.686 73 G C 0.398 175.306 174.900 0.013 0.000 1.274 73 G CA 0.365 45.479 45.100 0.022 0.000 0.849 73 G HN 2.380 nan 8.290 nan 0.000 0.595 74 T N -1.668 112.894 114.554 0.013 0.000 3.098 74 T HA 0.344 4.693 4.350 -0.001 0.000 0.266 74 T C 2.614 177.318 174.700 0.006 0.000 1.145 74 T CA 1.900 64.004 62.100 0.007 0.000 1.092 74 T CB -0.164 68.707 68.868 0.004 0.000 0.908 74 T HN 2.801 nan 8.240 nan 0.000 0.526 75 G N 1.323 110.127 108.800 0.008 0.000 2.205 75 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.261 75 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.261 75 G C 0.358 175.261 174.900 0.005 0.000 0.980 75 G CA 0.181 45.285 45.100 0.006 0.000 0.632 75 G HN 0.683 nan 8.290 nan 0.000 0.533 76 R N 0.288 120.790 120.500 0.003 0.000 2.541 76 R HA 0.548 4.888 4.340 -0.001 0.000 0.263 76 R C 1.327 177.625 176.300 -0.003 0.000 1.112 76 R CA 0.344 56.443 56.100 -0.002 0.000 1.170 76 R CB 0.266 30.564 30.300 -0.004 0.000 1.167 76 R HN 1.371 nan 8.270 nan 0.000 0.582 77 G N 0.850 109.644 108.800 -0.010 0.000 2.645 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.246 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.246 77 G C -0.967 173.925 174.900 -0.013 0.000 1.322 77 G CA -0.327 44.763 45.100 -0.017 0.000 0.898 77 G HN 0.656 nan 8.290 nan 0.000 0.573 78 D N 0.938 121.326 120.400 -0.021 0.000 2.449 78 D HA 0.451 5.091 4.640 -0.001 0.000 0.236 78 D C 0.866 177.168 176.300 0.004 0.000 1.149 78 D CA 0.965 54.954 54.000 -0.018 0.000 0.878 78 D CB 0.821 41.599 40.800 -0.036 0.000 1.198 78 D HN 1.059 nan 8.370 nan 0.000 0.446 79 A N 1.580 124.403 122.820 0.005 0.000 2.362 79 A HA 0.478 4.797 4.320 -0.001 0.000 0.276 79 A C 0.203 177.796 177.584 0.014 0.000 1.153 79 A CA -0.495 51.548 52.037 0.011 0.000 0.813 79 A CB 0.236 19.242 19.000 0.010 0.000 1.081 79 A HN 0.413 nan 8.150 nan 0.000 0.507 80 V N -0.193 119.731 119.914 0.017 0.000 3.078 80 V HA 0.715 4.834 4.120 -0.001 0.000 0.311 80 V C -1.115 174.986 176.094 0.011 0.000 1.138 80 V CA -1.163 61.144 62.300 0.011 0.000 1.007 80 V CB 2.140 33.976 31.823 0.023 0.000 1.045 80 V HN 0.666 nan 8.190 nan 0.000 0.432 81 D N 1.611 122.023 120.400 0.019 0.000 2.198 81 D HA 0.748 5.387 4.640 -0.001 0.000 0.247 81 D C -0.678 175.712 176.300 0.150 0.000 1.010 81 D CA -0.024 54.028 54.000 0.086 0.000 0.880 81 D CB 2.261 43.153 40.800 0.153 0.000 1.209 81 D HN 0.661 nan 8.370 nan 0.000 0.451 82 I N 0.884 121.521 120.570 0.112 0.000 2.533 82 I HA 0.530 4.700 4.170 -0.001 0.000 0.290 82 I C -0.678 175.338 176.117 -0.168 0.000 1.056 82 I CA -0.919 60.369 61.300 -0.019 0.000 1.057 82 I CB 2.079 40.011 38.000 -0.113 0.000 1.240 82 I HN 0.297 nan 8.210 nan 0.000 0.423 83 A N 6.162 128.787 122.820 -0.325 0.000 2.331 83 A HA 0.852 5.172 4.320 -0.001 0.000 0.320 83 A C -0.743 176.660 177.584 -0.303 0.000 1.138 83 A CA -0.558 51.201 52.037 -0.463 0.000 0.790 83 A CB 1.536 20.035 19.000 -0.834 0.000 1.206 83 A HN 0.581 nan 8.150 nan 0.000 0.470 84 V N -0.585 119.196 119.914 -0.222 0.000 2.823 84 V HA 0.874 4.994 4.120 -0.001 0.000 0.312 84 V C -1.199 174.829 176.094 -0.111 0.000 1.072 84 V CA -0.680 61.527 62.300 -0.154 0.000 0.937 84 V CB 2.144 33.892 31.823 -0.125 0.000 1.013 84 V HN 0.756 nan 8.190 nan 0.000 0.430 85 D N 3.361 123.717 120.400 -0.073 0.000 2.472 85 D HA 0.469 5.109 4.640 -0.001 0.000 0.248 85 D C -2.262 174.026 176.300 -0.019 0.000 1.271 85 D CA -1.432 52.544 54.000 -0.040 0.000 0.888 85 D CB 2.215 43.001 40.800 -0.023 0.000 1.337 85 D HN 0.322 nan 8.370 nan 0.000 0.526 86 P HA 0.052 nan 4.420 nan 0.000 0.218 86 P C 0.133 177.441 177.300 0.012 0.000 1.148 86 P CA 0.966 64.062 63.100 -0.006 0.000 0.822 86 P CB 0.383 32.077 31.700 -0.009 0.000 0.784 87 I N -0.673 119.904 120.570 0.012 0.000 2.517 87 I HA 0.213 4.382 4.170 -0.001 0.000 0.280 87 I C -0.147 175.981 176.117 0.018 0.000 1.061 87 I CA -0.843 60.471 61.300 0.023 0.000 1.091 87 I CB 1.896 39.915 38.000 0.031 0.000 1.205 87 I HN -0.115 nan 8.210 nan 0.000 0.459 88 E N 6.165 126.378 120.200 0.021 0.000 2.197 88 E HA 0.764 5.113 4.350 -0.001 0.000 0.281 88 E C -0.200 176.414 176.600 0.024 0.000 0.995 88 E CA -0.381 56.031 56.400 0.020 0.000 0.808 88 E CB 1.769 31.484 29.700 0.026 0.000 1.093 88 E HN 0.773 nan 8.360 nan 0.000 0.394 89 G N 1.338 110.150 108.800 0.020 0.000 2.321 89 G HA2 0.424 4.383 3.960 -0.001 0.000 0.339 89 G HA3 0.424 4.383 3.960 -0.001 0.000 0.339 89 G C -0.564 174.347 174.900 0.018 0.000 1.518 89 G CA -0.256 44.856 45.100 0.021 0.000 0.994 89 G HN 0.800 nan 8.290 nan 0.000 0.668 98 A N 0.620 123.455 122.820 0.025 0.000 2.280 98 A HA 0.637 4.956 4.320 -0.001 0.000 0.268 98 A C 0.649 178.248 177.584 0.025 0.000 1.111 98 A CA 0.512 52.565 52.037 0.025 0.000 0.814 98 A CB 0.020 19.033 19.000 0.021 0.000 1.093 98 A HN 1.740 nan 8.150 nan 0.000 0.498 99 N N -1.947 116.769 118.700 0.025 0.000 2.708 99 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 99 N C 0.096 175.622 175.510 0.028 0.000 1.097 99 N CA 0.951 54.016 53.050 0.026 0.000 0.710 99 N CB -1.680 36.821 38.487 0.023 0.000 1.032 99 N HN 1.110 nan 8.380 nan 0.000 0.551 100 A N 0.231 123.070 122.820 0.032 0.000 2.331 100 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 100 A C 0.084 177.689 177.584 0.035 0.000 1.142 100 A CA -0.102 51.956 52.037 0.036 0.000 0.812 100 A CB 0.643 19.671 19.000 0.045 0.000 1.074 100 A HN 0.203 nan 8.150 nan 0.000 0.497 101 L N 0.961 122.205 121.223 0.035 0.000 2.393 101 L HA 0.728 5.067 4.340 -0.001 0.000 0.260 101 L C 0.230 177.121 176.870 0.036 0.000 1.002 101 L CA -0.269 54.593 54.840 0.036 0.000 0.818 101 L CB 1.884 43.967 42.059 0.040 0.000 1.369 101 L HN 0.780 nan 8.230 nan 0.000 0.412 102 A N 1.623 124.464 122.820 0.035 0.000 2.276 102 A HA 0.867 5.186 4.320 -0.001 0.000 0.316 102 A C -0.898 176.706 177.584 0.034 0.000 1.229 102 A CA -0.520 51.535 52.037 0.030 0.000 0.851 102 A CB 0.931 19.947 19.000 0.028 0.000 1.165 102 A HN 0.429 nan 8.150 nan 0.000 0.513 103 V N 2.943 122.872 119.914 0.025 0.000 2.735 103 V HA 0.683 4.802 4.120 -0.001 0.000 0.310 103 V C -0.887 175.188 176.094 -0.032 0.000 1.061 103 V CA -0.556 61.767 62.300 0.037 0.000 0.913 103 V CB 1.638 33.507 31.823 0.077 0.000 1.005 103 V HN 0.909 nan 8.190 nan 0.000 0.428 104 L N 3.526 124.700 121.223 -0.082 0.000 2.455 104 L HA 0.979 5.319 4.340 -0.001 0.000 0.264 104 L C -0.603 176.000 176.870 -0.445 0.000 0.968 104 L CA -0.275 54.435 54.840 -0.218 0.000 0.827 104 L CB 1.943 43.899 42.059 -0.172 0.000 1.317 104 L HN 0.859 nan 8.230 nan 0.000 0.407 105 A N 4.224 126.692 122.820 -0.587 0.000 2.393 105 A HA 0.886 5.205 4.320 -0.001 0.000 0.306 105 A C -1.690 175.658 177.584 -0.394 0.000 1.050 105 A CA -0.527 51.024 52.037 -0.810 0.000 0.724 105 A CB 1.826 20.061 19.000 -1.275 0.000 1.248 105 A HN 0.611 nan 8.150 nan 0.000 0.424 106 V N 1.289 120.957 119.914 -0.410 0.000 2.638 106 V HA 0.892 5.012 4.120 -0.001 0.000 0.306 106 V C 0.506 176.481 176.094 -0.198 0.000 1.052 106 V CA 0.199 62.292 62.300 -0.344 0.000 0.885 106 V CB 1.705 33.038 31.823 -0.818 0.000 0.999 106 V HN 1.495 nan 8.190 nan 0.000 0.424 107 G N 1.522 110.228 108.800 -0.158 0.000 2.721 107 G HA2 0.547 4.506 3.960 -0.001 0.000 0.296 107 G HA3 0.547 4.506 3.960 -0.001 0.000 0.296 107 G C -1.535 173.300 174.900 -0.108 0.000 1.383 107 G CA -0.710 44.296 45.100 -0.156 0.000 0.788 107 G HN 0.501 nan 8.290 nan 0.000 0.500 108 D N 1.157 121.508 120.400 -0.082 0.000 2.515 108 D HA 0.094 4.734 4.640 -0.001 0.000 0.232 108 D C 0.544 176.804 176.300 -0.068 0.000 1.157 108 D CA 0.485 54.458 54.000 -0.045 0.000 0.871 108 D CB 0.636 41.423 40.800 -0.022 0.000 1.200 108 D HN 0.145 nan 8.370 nan 0.000 0.466 109 K N 0.834 121.219 120.400 -0.026 0.000 2.511 109 K HA 0.168 4.487 4.320 -0.001 0.000 0.280 109 K C 1.220 177.805 176.600 -0.025 0.000 1.008 109 K CA 0.660 56.938 56.287 -0.014 0.000 1.050 109 K CB 0.206 32.708 32.500 0.004 0.000 0.889 109 K HN 0.746 nan 8.250 nan 0.000 0.484 110 G N 1.527 110.319 108.800 -0.013 0.000 2.179 110 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.260 110 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.260 110 G C 1.176 176.039 174.900 -0.062 0.000 0.977 110 G CA 0.354 45.447 45.100 -0.012 0.000 0.641 110 G HN 0.791 nan 8.290 nan 0.000 0.533 111 C N -1.086 118.110 119.300 -0.173 0.000 2.422 111 C HA 0.481 4.940 4.460 -0.001 0.000 0.279 111 C C 1.462 176.230 174.990 -0.370 0.000 1.305 111 C CA 0.129 58.946 59.018 -0.334 0.000 1.757 111 C CB -1.315 26.111 27.740 -0.524 0.000 1.962 111 C HN 0.384 nan 8.230 nan 0.000 0.499 112 F N 1.362 121.315 119.950 0.005 0.000 2.415 112 F HA 0.542 5.069 4.527 -0.001 0.000 0.348 112 F C 0.217 176.021 175.800 0.007 0.000 1.119 112 F CA -1.188 56.817 58.000 0.009 0.000 1.069 112 F CB 0.682 39.680 39.000 -0.003 0.000 1.124 112 F HN -0.076 nan 8.300 nan 0.000 0.472 113 L N 3.661 125.000 121.223 0.194 0.000 2.525 113 L HA 0.044 4.384 4.340 -0.001 0.000 0.278 113 L C 0.154 177.088 176.870 0.106 0.000 1.218 113 L CA 0.221 55.131 54.840 0.117 0.000 0.878 113 L CB 0.051 42.162 42.059 0.086 0.000 1.127 113 L HN 0.603 nan 8.230 nan 0.000 0.492 114 N N 4.144 122.886 118.700 0.071 0.000 2.602 114 N HA 0.478 5.217 4.740 -0.001 0.000 0.238 114 N C -0.952 174.575 175.510 0.027 0.000 1.084 114 N CA 0.097 53.174 53.050 0.044 0.000 0.952 114 N CB 0.406 38.916 38.487 0.038 0.000 1.244 114 N HN 0.759 nan 8.380 nan 0.000 0.512 115 A N 3.695 126.525 122.820 0.018 0.000 2.312 115 A HA 0.703 5.022 4.320 -0.001 0.000 0.328 115 A C -2.230 175.350 177.584 -0.006 0.000 1.158 115 A CA -1.316 50.726 52.037 0.009 0.000 0.821 115 A CB 0.313 19.320 19.000 0.011 0.000 1.170 115 A HN 0.547 nan 8.150 nan 0.000 0.490 116 P HA 0.173 nan 4.420 nan 0.000 0.271 116 P C -0.781 176.496 177.300 -0.038 0.000 1.233 116 P CA -0.132 62.958 63.100 -0.018 0.000 0.789 116 P CB 0.348 32.042 31.700 -0.010 0.000 0.951 117 D N 0.805 121.173 120.400 -0.054 0.000 2.455 117 D HA 0.247 4.887 4.640 -0.001 0.000 0.234 117 D C -0.279 175.950 176.300 -0.117 0.000 1.224 117 D CA 0.416 54.361 54.000 -0.092 0.000 0.999 117 D CB -0.443 40.300 40.800 -0.095 0.000 1.072 117 D HN 0.136 nan 8.370 nan 0.000 0.514 118 M N 2.170 121.701 119.600 -0.115 0.000 2.658 118 M HA 0.373 4.853 4.480 -0.001 0.000 0.295 118 M C -1.043 175.191 176.300 -0.110 0.000 1.248 118 M CA -0.889 54.362 55.300 -0.081 0.000 0.843 118 M CB 1.586 34.185 32.600 -0.003 0.000 1.749 118 M HN 0.153 nan 8.290 nan 0.000 0.464 119 Y N 1.452 121.747 120.300 -0.009 0.000 2.299 119 Y HA 0.448 4.997 4.550 -0.001 0.000 0.335 119 Y C 0.056 175.946 175.900 -0.017 0.000 1.287 119 Y CA 0.143 58.234 58.100 -0.015 0.000 1.424 119 Y CB 1.039 39.492 38.460 -0.013 0.000 1.326 119 Y HN 0.539 nan 8.280 nan 0.000 0.567 120 M N 2.461 122.165 119.600 0.173 0.000 2.284 120 M HA 0.223 4.702 4.480 -0.001 0.000 0.281 120 M C -1.559 174.756 176.300 0.024 0.000 1.083 120 M CA -0.484 54.859 55.300 0.071 0.000 0.965 120 M CB 1.647 34.268 32.600 0.035 0.000 1.717 120 M HN 0.760 nan 8.290 nan 0.000 0.479 121 E N 4.627 124.824 120.200 -0.004 0.000 2.289 121 E HA 0.296 4.646 4.350 -0.001 0.000 0.278 121 E C -1.349 175.196 176.600 -0.092 0.000 1.032 121 E CA -0.062 56.292 56.400 -0.078 0.000 0.854 121 E CB 0.974 30.665 29.700 -0.014 0.000 1.046 121 E HN 0.605 nan 8.360 nan 0.000 0.409 122 K N 4.258 124.530 120.400 -0.214 0.000 2.463 122 K HA 0.371 4.691 4.320 -0.001 0.000 0.255 122 K C -1.299 175.231 176.600 -0.117 0.000 0.942 122 K CA -0.901 55.305 56.287 -0.135 0.000 0.814 122 K CB 1.600 34.029 32.500 -0.118 0.000 1.122 122 K HN 0.288 nan 8.250 nan 0.000 0.425 123 L N 5.090 126.327 121.223 0.024 0.000 2.343 123 L HA 0.562 4.901 4.340 -0.001 0.000 0.278 123 L C -1.536 175.372 176.870 0.064 0.000 0.996 123 L CA -0.422 54.486 54.840 0.113 0.000 0.831 123 L CB 0.978 43.132 42.059 0.159 0.000 1.232 123 L HN 0.610 nan 8.230 nan 0.000 0.413 124 I N 5.775 126.382 120.570 0.062 0.000 2.533 124 I HA 0.671 4.840 4.170 -0.001 0.000 0.290 124 I C -0.631 175.507 176.117 0.036 0.000 1.056 124 I CA -0.838 60.482 61.300 0.033 0.000 1.057 124 I CB 2.222 40.231 38.000 0.015 0.000 1.240 124 I HN 0.462 nan 8.210 nan 0.000 0.423 125 V N 1.958 121.886 119.914 0.023 0.000 3.102 125 V HA 0.942 5.062 4.120 -0.001 0.000 0.312 125 V C 0.105 176.202 176.094 0.006 0.000 1.135 125 V CA -0.588 61.722 62.300 0.017 0.000 1.022 125 V CB 1.379 33.213 31.823 0.018 0.000 1.056 125 V HN 0.738 nan 8.190 nan 0.000 0.436 126 G N -0.035 108.767 108.800 0.003 0.000 2.543 126 G HA2 0.579 4.538 3.960 -0.001 0.000 0.290 126 G HA3 0.579 4.538 3.960 -0.001 0.000 0.290 126 G C -1.826 173.073 174.900 -0.003 0.000 1.310 126 G CA -1.169 43.929 45.100 -0.003 0.000 1.025 126 G HN 0.632 nan 8.290 nan 0.000 0.502 127 P HA -0.095 nan 4.420 nan 0.000 0.217 127 P C 1.984 179.283 177.300 -0.002 0.000 1.148 127 P CA 1.694 64.792 63.100 -0.004 0.000 0.828 127 P CB 0.022 31.720 31.700 -0.005 0.000 0.783 128 G N -0.367 108.431 108.800 -0.002 0.000 2.470 128 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.220 128 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.220 128 G C 1.159 176.059 174.900 -0.001 0.000 1.121 128 G CA 0.802 45.901 45.100 -0.002 0.000 0.766 128 G HN 0.425 nan 8.290 nan 0.000 0.553 129 A N -0.678 122.143 122.820 0.001 0.000 2.610 129 A HA 0.458 4.777 4.320 -0.001 0.000 0.291 129 A C 0.728 178.315 177.584 0.004 0.000 1.116 129 A CA -0.342 51.697 52.037 0.003 0.000 0.963 129 A CB 0.064 19.067 19.000 0.005 0.000 1.220 129 A HN 0.206 nan 8.150 nan 0.000 0.530 130 K N 0.429 120.831 120.400 0.003 0.000 2.489 130 K HA 0.286 4.605 4.320 -0.001 0.000 0.278 130 K C 1.154 177.757 176.600 0.004 0.000 1.000 130 K CA 1.236 57.525 56.287 0.004 0.000 1.012 130 K CB 0.045 32.546 32.500 0.002 0.000 0.903 130 K HN 0.991 nan 8.250 nan 0.000 0.485 131 G N 2.444 111.247 108.800 0.006 0.000 2.143 131 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 131 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 131 G C 0.487 175.391 174.900 0.006 0.000 0.991 131 G CA 0.796 45.900 45.100 0.006 0.000 0.689 131 G HN 0.774 nan 8.290 nan 0.000 0.522 132 T N -1.892 112.666 114.554 0.008 0.000 3.054 132 T HA 0.565 4.915 4.350 -0.001 0.000 0.255 132 T C 1.095 175.801 174.700 0.010 0.000 1.035 132 T CA 0.511 62.615 62.100 0.007 0.000 0.941 132 T CB 0.090 68.961 68.868 0.006 0.000 1.026 132 T HN 1.296 nan 8.240 nan 0.000 0.533 133 I N -1.604 118.975 120.570 0.014 0.000 2.648 133 I HA 0.861 5.030 4.170 -0.001 0.000 0.304 133 I C -1.629 174.501 176.117 0.020 0.000 1.009 133 I CA -0.987 60.325 61.300 0.020 0.000 1.114 133 I CB 2.196 40.212 38.000 0.028 0.000 1.293 133 I HN -0.166 nan 8.210 nan 0.000 0.449 134 D N 4.617 125.031 120.400 0.023 0.000 2.369 134 D HA 0.216 4.855 4.640 -0.001 0.000 0.212 134 D C -0.183 176.133 176.300 0.027 0.000 1.326 134 D CA -0.418 53.595 54.000 0.023 0.000 0.933 134 D CB 1.543 42.353 40.800 0.016 0.000 1.516 134 D HN 0.736 nan 8.370 nan 0.000 0.557 135 L N 2.643 123.887 121.223 0.035 0.000 2.622 135 L HA 0.036 4.376 4.340 -0.001 0.000 0.233 135 L C 1.588 178.477 176.870 0.033 0.000 1.156 135 L CA 0.290 55.155 54.840 0.043 0.000 0.866 135 L CB -0.077 42.015 42.059 0.055 0.000 0.980 135 L HN 0.313 nan 8.230 nan 0.000 0.448 136 N N -0.080 118.634 118.700 0.024 0.000 2.494 136 N HA 0.059 4.798 4.740 -0.001 0.000 0.182 136 N C 0.524 176.043 175.510 0.015 0.000 1.076 136 N CA 0.555 53.616 53.050 0.019 0.000 0.908 136 N CB 0.204 38.700 38.487 0.016 0.000 0.967 136 N HN 0.302 nan 8.380 nan 0.000 0.449 137 L N 1.170 122.402 121.223 0.014 0.000 2.399 137 L HA 0.388 4.727 4.340 -0.001 0.000 0.265 137 L C -2.082 174.792 176.870 0.006 0.000 1.089 137 L CA -1.961 52.883 54.840 0.008 0.000 0.802 137 L CB 0.441 42.504 42.059 0.005 0.000 1.180 137 L HN -0.255 nan 8.230 nan 0.000 0.454 138 P HA -0.035 nan 4.420 nan 0.000 0.267 138 P C 0.779 178.068 177.300 -0.019 0.000 1.200 138 P CA -0.084 63.010 63.100 -0.010 0.000 0.772 138 P CB 0.656 32.347 31.700 -0.014 0.000 0.855 139 L N 2.783 123.985 121.223 -0.035 0.000 2.043 139 L HA -0.293 4.046 4.340 -0.001 0.000 0.212 139 L C 1.970 178.796 176.870 -0.073 0.000 1.075 139 L CA 2.322 57.120 54.840 -0.071 0.000 0.752 139 L CB -0.830 41.139 42.059 -0.150 0.000 0.891 139 L HN 0.435 nan 8.230 nan 0.000 0.432 140 A N -0.302 122.480 122.820 -0.063 0.000 1.948 140 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 140 A C 1.766 179.329 177.584 -0.036 0.000 1.177 140 A CA 2.211 54.217 52.037 -0.052 0.000 0.636 140 A CB -0.583 18.392 19.000 -0.042 0.000 0.815 140 A HN 0.526 nan 8.150 nan 0.000 0.449 141 D N -0.261 120.123 120.400 -0.027 0.000 2.123 141 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 141 D C 1.824 178.115 176.300 -0.015 0.000 0.976 141 D CA 0.853 54.842 54.000 -0.017 0.000 0.831 141 D CB -0.433 40.360 40.800 -0.011 0.000 0.974 141 D HN 0.382 nan 8.370 nan 0.000 0.469 142 N N 0.608 119.299 118.700 -0.015 0.000 2.094 142 N HA -0.122 4.617 4.740 -0.001 0.000 0.191 142 N C 2.035 177.536 175.510 -0.014 0.000 1.023 142 N CA 0.685 53.730 53.050 -0.009 0.000 0.857 142 N CB -0.233 38.253 38.487 -0.001 0.000 1.013 142 N HN 0.245 nan 8.380 nan 0.000 0.426 143 L N 0.812 122.018 121.223 -0.029 0.000 2.093 143 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 143 L C 2.508 179.366 176.870 -0.021 0.000 1.085 143 L CA 0.981 55.802 54.840 -0.031 0.000 0.755 143 L CB -0.281 41.747 42.059 -0.051 0.000 0.904 143 L HN 0.102 nan 8.230 nan 0.000 0.435 144 R N -0.133 120.355 120.500 -0.020 0.000 2.092 144 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 144 R C 2.131 178.425 176.300 -0.010 0.000 1.119 144 R CA 1.316 57.407 56.100 -0.015 0.000 0.970 144 R CB -0.300 29.991 30.300 -0.015 0.000 0.864 144 R HN 0.387 nan 8.270 nan 0.000 0.440 145 N N 0.103 118.798 118.700 -0.008 0.000 2.120 145 N HA -0.117 4.622 4.740 -0.001 0.000 0.188 145 N C 1.824 177.332 175.510 -0.003 0.000 1.024 145 N CA 1.107 54.154 53.050 -0.004 0.000 0.852 145 N CB -0.313 38.173 38.487 -0.001 0.000 1.003 145 N HN 0.010 nan 8.380 nan 0.000 0.424 146 V N 1.564 121.477 119.914 -0.002 0.000 2.307 146 V HA -0.168 3.952 4.120 -0.001 0.000 0.245 146 V C 2.455 178.547 176.094 -0.003 0.000 1.045 146 V CA 1.733 64.033 62.300 -0.000 0.000 1.024 146 V CB -1.099 30.726 31.823 0.003 0.000 0.651 146 V HN 0.280 nan 8.190 nan 0.000 0.449 147 A N 0.323 123.139 122.820 -0.006 0.000 1.873 147 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 147 A C 2.442 180.022 177.584 -0.007 0.000 1.193 147 A CA 2.667 54.699 52.037 -0.008 0.000 0.629 147 A CB -1.026 17.968 19.000 -0.010 0.000 0.826 147 A HN 0.616 nan 8.150 nan 0.000 0.447 148 A N -0.419 122.397 122.820 -0.006 0.000 1.933 148 A HA 0.137 4.456 4.320 -0.001 0.000 0.218 148 A C 2.509 180.091 177.584 -0.005 0.000 1.175 148 A CA 2.234 54.268 52.037 -0.006 0.000 0.628 148 A CB -1.036 17.960 19.000 -0.005 0.000 0.814 148 A HN 1.187 nan 8.150 nan 0.000 0.444 149 A N -0.324 122.494 122.820 -0.003 0.000 1.933 149 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 149 A C 1.925 179.507 177.584 -0.003 0.000 1.175 149 A CA 1.436 53.472 52.037 -0.003 0.000 0.628 149 A CB -0.532 18.467 19.000 -0.001 0.000 0.814 149 A HN 0.484 nan 8.150 nan 0.000 0.444 150 L N -0.918 120.303 121.223 -0.004 0.000 2.599 150 L HA 0.192 4.532 4.340 -0.001 0.000 0.230 150 L C 1.494 178.360 176.870 -0.007 0.000 1.141 150 L CA 0.406 55.242 54.840 -0.006 0.000 0.877 150 L CB -0.420 41.635 42.059 -0.006 0.000 1.009 150 L HN 0.570 nan 8.230 nan 0.000 0.447 151 G N 1.419 110.215 108.800 -0.007 0.000 2.198 151 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 151 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 151 G C 0.102 174.997 174.900 -0.008 0.000 1.042 151 G CA 0.614 45.710 45.100 -0.007 0.000 0.791 151 G HN 0.533 nan 8.290 nan 0.000 0.502 152 K N -1.171 119.223 120.400 -0.009 0.000 2.482 152 K HA 0.763 5.082 4.320 -0.001 0.000 0.257 152 K C -3.271 173.323 176.600 -0.010 0.000 0.969 152 K CA -2.379 53.902 56.287 -0.010 0.000 0.842 152 K CB 2.540 35.033 32.500 -0.012 0.000 1.359 152 K HN -0.043 nan 8.250 nan 0.000 0.441 153 P HA 0.009 nan 4.420 nan 0.000 0.271 153 P C 0.743 178.036 177.300 -0.012 0.000 1.218 153 P CA -0.618 62.476 63.100 -0.010 0.000 0.780 153 P CB 0.488 32.182 31.700 -0.010 0.000 0.901 154 L N 3.287 124.502 121.223 -0.012 0.000 2.089 154 L HA -0.271 4.069 4.340 -0.001 0.000 0.213 154 L C 2.164 179.025 176.870 -0.014 0.000 1.079 154 L CA 2.679 57.510 54.840 -0.014 0.000 0.758 154 L CB -1.430 40.620 42.059 -0.015 0.000 0.891 154 L HN 0.490 nan 8.230 nan 0.000 0.433 155 S N -1.761 113.932 115.700 -0.012 0.000 2.442 155 S HA -0.187 4.283 4.470 -0.001 0.000 0.236 155 S C 1.639 176.231 174.600 -0.012 0.000 1.007 155 S CA 1.383 59.577 58.200 -0.011 0.000 0.965 155 S CB -0.556 62.638 63.200 -0.010 0.000 0.773 155 S HN 0.710 nan 8.310 nan 0.000 0.504 156 E N 0.015 120.207 120.200 -0.014 0.000 2.474 156 E HA 0.311 4.661 4.350 -0.001 0.000 0.195 156 E C -0.000 176.589 176.600 -0.018 0.000 1.039 156 E CA -0.363 56.027 56.400 -0.017 0.000 0.881 156 E CB 0.233 29.922 29.700 -0.017 0.000 0.970 156 E HN 0.475 nan 8.360 nan 0.000 0.486 157 L N 1.293 122.507 121.223 -0.014 0.000 2.397 157 L HA 0.146 4.486 4.340 -0.001 0.000 0.271 157 L C -0.448 176.417 176.870 -0.008 0.000 1.148 157 L CA 0.613 55.445 54.840 -0.012 0.000 0.825 157 L CB 1.174 43.226 42.059 -0.012 0.000 1.117 157 L HN -0.229 nan 8.230 nan 0.000 0.456 158 T N 4.249 118.801 114.554 -0.003 0.000 2.812 158 T HA 0.448 4.797 4.350 -0.001 0.000 0.282 158 T C -0.765 173.955 174.700 0.034 0.000 0.990 158 T CA -0.406 61.703 62.100 0.016 0.000 0.960 158 T CB 1.488 70.356 68.868 0.001 0.000 0.948 158 T HN 0.323 nan 8.240 nan 0.000 0.438 159 V N 4.027 123.968 119.914 0.045 0.000 2.406 159 V HA 0.350 4.469 4.120 -0.001 0.000 0.272 159 V C 0.651 176.805 176.094 0.100 0.000 1.043 159 V CA -0.469 61.865 62.300 0.058 0.000 0.915 159 V CB 1.277 33.115 31.823 0.025 0.000 0.988 159 V HN 0.922 nan 8.190 nan 0.000 0.466 160 T N 7.114 121.735 114.554 0.112 0.000 2.799 160 T HA 0.678 5.028 4.350 -0.001 0.000 0.286 160 T C -0.103 174.653 174.700 0.094 0.000 0.973 160 T CA -0.031 62.149 62.100 0.134 0.000 1.035 160 T CB 0.668 69.619 68.868 0.138 0.000 0.932 160 T HN 0.659 nan 8.240 nan 0.000 0.469 161 I N 0.234 120.834 120.570 0.049 0.000 3.108 161 I HA 0.679 4.849 4.170 -0.001 0.000 0.312 161 I C -1.029 175.069 176.117 -0.031 0.000 1.095 161 I CA -1.565 59.737 61.300 0.003 0.000 1.000 161 I CB 1.510 39.487 38.000 -0.039 0.000 1.229 161 I HN 0.389 nan 8.210 nan 0.000 0.454 162 L N 2.487 123.693 121.223 -0.028 0.000 2.399 162 L HA 0.676 5.015 4.340 -0.001 0.000 0.265 162 L C 0.430 177.328 176.870 0.045 0.000 1.089 162 L CA -0.865 53.976 54.840 0.001 0.000 0.802 162 L CB 1.373 43.442 42.059 0.016 0.000 1.180 162 L HN 0.818 nan 8.230 nan 0.000 0.454 163 A N 1.637 124.509 122.820 0.087 0.000 2.302 163 A HA 0.717 5.036 4.320 -0.001 0.000 0.295 163 A C 0.037 177.707 177.584 0.144 0.000 1.235 163 A CA 0.084 52.239 52.037 0.197 0.000 0.876 163 A CB 0.320 19.368 19.000 0.080 0.000 1.133 163 A HN 0.791 nan 8.150 nan 0.000 0.533 168 D N 0.873 121.416 120.400 0.238 0.000 2.249 168 D HA 0.158 4.798 4.640 -0.001 0.000 0.205 168 D C 1.912 178.252 176.300 0.066 0.000 0.962 168 D CA 1.116 55.209 54.000 0.155 0.000 0.860 168 D CB 0.001 40.876 40.800 0.124 0.000 0.955 168 D HN 0.481 nan 8.370 nan 0.000 0.505 169 A N 0.179 123.029 122.820 0.051 0.000 1.968 169 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 169 A C 2.305 179.906 177.584 0.029 0.000 1.169 169 A CA 0.769 52.823 52.037 0.029 0.000 0.638 169 A CB -0.472 18.539 19.000 0.017 0.000 0.812 169 A HN 0.126 nan 8.150 nan 0.000 0.446 170 V N 0.177 120.111 119.914 0.033 0.000 2.358 170 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 170 V C 2.382 178.477 176.094 0.003 0.000 1.047 170 V CA 1.989 64.318 62.300 0.049 0.000 1.035 170 V CB -0.647 31.209 31.823 0.055 0.000 0.658 170 V HN 0.576 nan 8.190 nan 0.000 0.452 171 I N 0.428 120.982 120.570 -0.026 0.000 2.286 171 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 171 I C 2.605 178.717 176.117 -0.009 0.000 1.115 171 I CA 1.454 62.739 61.300 -0.026 0.000 1.392 171 I CB -0.476 37.515 38.000 -0.015 0.000 1.065 171 I HN 0.294 nan 8.210 nan 0.000 0.418 172 A N 0.412 123.232 122.820 0.001 0.000 1.930 172 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 172 A C 2.195 179.771 177.584 -0.014 0.000 1.175 172 A CA 1.925 53.961 52.037 -0.001 0.000 0.627 172 A CB -0.469 18.535 19.000 0.005 0.000 0.815 172 A HN 0.453 nan 8.150 nan 0.000 0.443 173 E N -0.373 119.816 120.200 -0.019 0.000 2.072 173 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 173 E C 1.873 178.434 176.600 -0.064 0.000 0.985 173 E CA 1.575 57.952 56.400 -0.040 0.000 0.801 173 E CB -0.301 29.375 29.700 -0.040 0.000 0.750 173 E HN 0.421 nan 8.360 nan 0.000 0.452 174 M N 0.297 119.858 119.600 -0.066 0.000 2.229 174 M HA -0.070 4.409 4.480 -0.001 0.000 0.264 174 M C 2.316 178.592 176.300 -0.040 0.000 1.063 174 M CA 1.600 56.859 55.300 -0.068 0.000 1.114 174 M CB -1.084 31.481 32.600 -0.058 0.000 1.387 174 M HN 0.283 nan 8.290 nan 0.000 0.420 175 Q N 0.967 120.751 119.800 -0.025 0.000 2.002 175 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 175 Q C 2.077 178.065 176.000 -0.020 0.000 0.988 175 Q CA 2.189 57.983 55.803 -0.016 0.000 0.843 175 Q CB -0.304 28.430 28.738 -0.007 0.000 0.908 175 Q HN 0.409 nan 8.270 nan 0.000 0.420 176 Q N -0.125 119.661 119.800 -0.023 0.000 2.152 176 Q HA -0.110 4.230 4.340 -0.001 0.000 0.206 176 Q C 1.773 177.755 176.000 -0.030 0.000 0.985 176 Q CA 1.718 57.507 55.803 -0.024 0.000 0.863 176 Q CB -0.168 28.555 28.738 -0.024 0.000 0.904 176 Q HN 0.564 nan 8.270 nan 0.000 0.422 177 L N -1.650 119.548 121.223 -0.042 0.000 2.552 177 L HA 0.126 4.465 4.340 -0.001 0.000 0.227 177 L C 1.166 178.015 176.870 -0.036 0.000 1.146 177 L CA 0.430 55.242 54.840 -0.047 0.000 0.858 177 L CB -0.314 41.702 42.059 -0.072 0.000 0.969 177 L HN 0.504 nan 8.230 nan 0.000 0.451 178 G N 0.741 109.524 108.800 -0.028 0.000 2.176 178 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.252 178 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.252 178 G C -0.144 174.744 174.900 -0.019 0.000 1.024 178 G CA 0.339 45.427 45.100 -0.020 0.000 0.755 178 G HN 0.175 nan 8.290 nan 0.000 0.507 179 V N -0.092 119.808 119.914 -0.024 0.000 2.628 179 V HA 0.685 4.804 4.120 -0.001 0.000 0.306 179 V C 0.998 177.088 176.094 -0.007 0.000 1.045 179 V CA -1.246 61.042 62.300 -0.020 0.000 0.905 179 V CB 1.330 33.133 31.823 -0.033 0.000 0.997 179 V HN 0.480 nan 8.190 nan 0.000 0.436 180 R N 3.123 123.625 120.500 0.003 0.000 2.698 180 R HA 0.412 4.751 4.340 -0.001 0.000 0.266 180 R C -0.924 175.400 176.300 0.039 0.000 1.026 180 R CA 0.041 56.155 56.100 0.023 0.000 1.102 180 R CB 0.581 30.895 30.300 0.023 0.000 0.978 180 R HN 0.507 nan 8.270 nan 0.000 0.436 181 V N 3.500 123.455 119.914 0.067 0.000 2.789 181 V HA 0.442 4.561 4.120 -0.001 0.000 0.311 181 V C -1.238 174.963 176.094 0.177 0.000 1.073 181 V CA -0.713 61.638 62.300 0.085 0.000 0.921 181 V CB 1.839 33.681 31.823 0.031 0.000 1.009 181 V HN 0.558 nan 8.190 nan 0.000 0.426 182 F N 3.379 123.326 119.950 -0.005 0.000 2.562 182 F HA 0.808 5.334 4.527 -0.001 0.000 0.319 182 F C 0.092 175.894 175.800 0.003 0.000 1.154 182 F CA -0.646 57.356 58.000 0.003 0.000 0.931 182 F CB 1.515 40.519 39.000 0.006 0.000 1.198 182 F HN 0.597 nan 8.300 nan 0.000 0.444 183 A N 7.538 130.066 122.820 -0.486 0.000 2.301 183 A HA 0.731 5.051 4.320 -0.001 0.000 0.298 183 A C -0.563 176.724 177.584 -0.496 0.000 1.185 183 A CA -0.545 51.287 52.037 -0.343 0.000 0.830 183 A CB 0.112 18.995 19.000 -0.194 0.000 1.112 183 A HN 0.796 nan 8.150 nan 0.000 0.508 184 I N 0.540 120.980 120.570 -0.217 0.000 2.693 184 I HA 0.621 4.790 4.170 -0.001 0.000 0.303 184 I C -2.179 173.901 176.117 -0.061 0.000 1.025 184 I CA -2.676 58.544 61.300 -0.133 0.000 1.086 184 I CB 2.549 40.564 38.000 0.026 0.000 1.268 184 I HN 0.346 nan 8.210 nan 0.000 0.440 185 P HA 0.090 nan 4.420 nan 0.000 0.253 185 P C -0.454 176.851 177.300 0.008 0.000 1.260 185 P CA 0.382 63.475 63.100 -0.011 0.000 0.800 185 P CB 0.084 31.780 31.700 -0.007 0.000 1.162 186 D N 0.239 120.648 120.400 0.014 0.000 2.312 186 D HA 0.258 4.898 4.640 -0.001 0.000 0.248 186 D C 1.055 177.366 176.300 0.018 0.000 1.086 186 D CA -0.165 53.847 54.000 0.020 0.000 0.948 186 D CB 1.494 42.310 40.800 0.026 0.000 1.162 186 D HN -0.036 nan 8.370 nan 0.000 0.446 187 G N 0.285 109.096 108.800 0.019 0.000 2.653 187 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.265 187 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.265 187 G C 0.701 175.609 174.900 0.014 0.000 1.237 187 G CA -0.280 44.831 45.100 0.017 0.000 0.946 187 G HN 0.350 nan 8.290 nan 0.000 0.522 188 D N -0.875 119.532 120.400 0.011 0.000 2.087 188 D HA -0.156 4.484 4.640 -0.001 0.000 0.192 188 D C 2.756 179.057 176.300 0.003 0.000 0.993 188 D CA 1.303 55.306 54.000 0.005 0.000 0.828 188 D CB -0.410 40.393 40.800 0.004 0.000 0.968 188 D HN 0.088 nan 8.370 nan 0.000 0.448 189 V N 1.497 121.419 119.914 0.014 0.000 2.343 189 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 189 V C 2.531 178.618 176.094 -0.011 0.000 1.051 189 V CA 1.792 64.097 62.300 0.008 0.000 1.036 189 V CB -0.811 31.054 31.823 0.069 0.000 0.654 189 V HN 0.183 nan 8.190 nan 0.000 0.451 190 A N -0.088 122.738 122.820 0.010 0.000 1.930 190 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 190 A C 2.400 179.986 177.584 0.003 0.000 1.175 190 A CA 1.930 53.972 52.037 0.009 0.000 0.627 190 A CB -0.646 18.367 19.000 0.021 0.000 0.815 190 A HN 0.551 nan 8.150 nan 0.000 0.443 191 A N -0.691 122.132 122.820 0.006 0.000 1.873 191 A HA -0.022 4.298 4.320 -0.001 0.000 0.215 191 A C 2.433 180.016 177.584 -0.002 0.000 1.186 191 A CA 1.879 53.923 52.037 0.011 0.000 0.616 191 A CB -0.898 18.110 19.000 0.014 0.000 0.823 191 A HN 0.421 nan 8.150 nan 0.000 0.442 192 S N 0.013 115.701 115.700 -0.019 0.000 2.365 192 S HA -0.177 4.293 4.470 -0.001 0.000 0.225 192 S C 1.812 176.377 174.600 -0.057 0.000 1.039 192 S CA 1.708 59.884 58.200 -0.040 0.000 1.033 192 S CB -0.556 62.607 63.200 -0.062 0.000 0.887 192 S HN 0.540 nan 8.310 nan 0.000 0.447 193 I N 1.096 121.624 120.570 -0.069 0.000 2.179 193 I HA -0.190 3.980 4.170 -0.001 0.000 0.242 193 I C 2.151 178.250 176.117 -0.031 0.000 1.088 193 I CA 1.083 62.342 61.300 -0.069 0.000 1.357 193 I CB -0.408 37.552 38.000 -0.065 0.000 1.051 193 I HN 0.219 nan 8.210 nan 0.000 0.409 194 L N 0.226 121.442 121.223 -0.011 0.000 2.127 194 L HA -0.233 4.107 4.340 -0.001 0.000 0.211 194 L C 2.589 179.461 176.870 0.003 0.000 1.089 194 L CA 1.574 56.416 54.840 0.004 0.000 0.757 194 L CB -0.680 41.392 42.059 0.022 0.000 0.899 194 L HN 0.303 nan 8.230 nan 0.000 0.434 195 T N -1.873 112.682 114.554 0.000 0.000 2.867 195 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 195 T C 1.633 176.329 174.700 -0.006 0.000 1.057 195 T CA 1.340 63.442 62.100 0.003 0.000 1.136 195 T CB -0.220 68.651 68.868 0.006 0.000 0.874 195 T HN 0.431 nan 8.240 nan 0.000 0.466 196 C N 1.069 120.357 119.300 -0.019 0.000 2.926 196 C HA 0.420 4.879 4.460 -0.001 0.000 0.272 196 C C 0.880 175.859 174.990 -0.019 0.000 1.249 196 C CA -0.920 58.084 59.018 -0.023 0.000 1.691 196 C CB -0.962 26.755 27.740 -0.038 0.000 1.983 196 C HN 0.421 nan 8.230 nan 0.000 0.615 197 M N 3.085 122.676 119.600 -0.016 0.000 2.252 197 M HA 0.164 4.644 4.480 -0.001 0.000 0.321 197 M C -2.117 174.180 176.300 -0.006 0.000 1.070 197 M CA -2.013 53.281 55.300 -0.009 0.000 1.143 197 M CB -0.503 32.094 32.600 -0.004 0.000 1.498 197 M HN 0.011 nan 8.290 nan 0.000 0.445 198 P HA 0.082 nan 4.420 nan 0.000 0.271 198 P C -0.525 176.773 177.300 -0.003 0.000 1.216 198 P CA 0.144 63.243 63.100 -0.003 0.000 0.771 198 P CB 0.401 32.100 31.700 -0.001 0.000 0.864 199 D N -1.461 118.936 120.400 -0.004 0.000 2.870 199 D HA -0.144 4.495 4.640 -0.001 0.000 0.228 199 D C 0.196 176.492 176.300 -0.006 0.000 1.147 199 D CA 1.011 55.008 54.000 -0.006 0.000 0.757 199 D CB -1.740 39.057 40.800 -0.005 0.000 1.091 199 D HN 0.418 nan 8.370 nan 0.000 0.429 200 S N -0.469 115.228 115.700 -0.005 0.000 2.568 200 S HA 0.042 4.511 4.470 -0.001 0.000 0.282 200 S C 1.297 175.892 174.600 -0.009 0.000 1.338 200 S CA 0.243 58.441 58.200 -0.004 0.000 1.045 200 S CB 0.768 63.968 63.200 -0.001 0.000 0.873 200 S HN 0.168 nan 8.310 nan 0.000 0.516 201 E N 1.805 121.998 120.200 -0.012 0.000 2.474 201 E HA 0.119 4.469 4.350 -0.001 0.000 0.195 201 E C -0.272 176.314 176.600 -0.023 0.000 1.039 201 E CA -0.106 56.278 56.400 -0.027 0.000 0.881 201 E CB 0.361 30.033 29.700 -0.046 0.000 0.970 201 E HN 0.341 nan 8.360 nan 0.000 0.486 202 V N 2.296 122.209 119.914 -0.001 0.000 2.649 202 V HA -0.005 4.114 4.120 -0.001 0.000 0.292 202 V C 0.697 176.796 176.094 0.009 0.000 1.055 202 V CA 0.066 62.375 62.300 0.015 0.000 1.023 202 V CB 1.440 33.282 31.823 0.032 0.000 0.992 202 V HN 0.052 nan 8.190 nan 0.000 0.480 203 D N 1.846 122.254 120.400 0.013 0.000 2.369 203 D HA 0.188 4.827 4.640 -0.001 0.000 0.231 203 D C 0.159 176.471 176.300 0.020 0.000 0.967 203 D CA 0.971 54.977 54.000 0.010 0.000 0.905 203 D CB 1.042 41.844 40.800 0.005 0.000 1.044 203 D HN 0.327 nan 8.370 nan 0.000 0.487 204 V N 0.331 120.265 119.914 0.034 0.000 3.147 204 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 204 V C -2.144 173.993 176.094 0.072 0.000 1.302 204 V CA -0.907 61.422 62.300 0.048 0.000 1.015 204 V CB 2.544 34.393 31.823 0.044 0.000 1.086 204 V HN -0.035 nan 8.190 nan 0.000 0.437 205 L N 5.666 126.939 121.223 0.083 0.000 2.365 205 L HA 0.803 5.143 4.340 -0.001 0.000 0.273 205 L C -1.675 175.277 176.870 0.137 0.000 1.000 205 L CA -0.224 54.671 54.840 0.092 0.000 0.819 205 L CB 1.752 43.840 42.059 0.049 0.000 1.284 205 L HN 0.805 nan 8.230 nan 0.000 0.418 206 Y N 3.961 124.262 120.300 0.002 0.000 2.504 206 Y HA 0.840 5.389 4.550 -0.001 0.000 0.344 206 Y C -0.267 175.628 175.900 -0.008 0.000 1.023 206 Y CA 0.071 58.169 58.100 -0.002 0.000 1.020 206 Y CB 2.216 40.671 38.460 -0.007 0.000 1.282 206 Y HN 0.860 nan 8.280 nan 0.000 0.454 207 G N 3.658 111.916 108.800 -0.904 0.000 2.322 207 G HA2 0.463 4.422 3.960 -0.001 0.000 0.295 207 G HA3 0.463 4.422 3.960 -0.001 0.000 0.295 207 G C -2.422 172.173 174.900 -0.509 0.000 1.369 207 G CA -0.863 43.889 45.100 -0.580 0.000 0.821 207 G HN 0.638 nan 8.290 nan 0.000 0.536 208 I N 0.567 120.993 120.570 -0.239 0.000 2.499 208 I HA 0.737 4.906 4.170 -0.001 0.000 0.288 208 I C 0.547 176.683 176.117 0.030 0.000 1.048 208 I CA -0.212 61.025 61.300 -0.105 0.000 1.062 208 I CB 2.082 40.023 38.000 -0.098 0.000 1.238 208 I HN 1.052 nan 8.210 nan 0.000 0.426 209 G N 3.179 112.041 108.800 0.103 0.000 2.634 209 G HA2 0.591 4.550 3.960 -0.001 0.000 0.309 209 G HA3 0.591 4.550 3.960 -0.001 0.000 0.309 209 G C -0.897 174.056 174.900 0.089 0.000 1.299 209 G CA -0.509 44.668 45.100 0.130 0.000 0.798 209 G HN 0.729 nan 8.290 nan 0.000 0.490 210 G N -0.638 108.150 108.800 -0.020 0.000 2.442 210 G HA2 0.571 4.530 3.960 -0.001 0.000 0.249 210 G HA3 0.571 4.530 3.960 -0.001 0.000 0.249 210 G C 1.159 176.028 174.900 -0.050 0.000 1.263 210 G CA 0.982 46.020 45.100 -0.103 0.000 0.846 210 G HN 1.354 nan 8.290 nan 0.000 0.555 211 A N 3.626 126.412 122.820 -0.055 0.000 1.873 211 A HA 0.066 4.386 4.320 -0.001 0.000 0.215 211 A C 0.527 178.097 177.584 -0.024 0.000 1.186 211 A CA 1.623 53.647 52.037 -0.022 0.000 0.616 211 A CB -0.941 18.051 19.000 -0.014 0.000 0.823 211 A HN 0.511 nan 8.150 nan 0.000 0.442 212 P HA -0.173 nan 4.420 nan 0.000 0.216 212 P C 1.308 178.576 177.300 -0.052 0.000 1.153 212 P CA 1.694 64.762 63.100 -0.054 0.000 0.858 212 P CB 0.027 31.683 31.700 -0.073 0.000 0.789 213 E N -0.549 119.624 120.200 -0.045 0.000 2.150 213 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 213 E C 2.163 178.761 176.600 -0.003 0.000 0.985 213 E CA 1.458 57.842 56.400 -0.028 0.000 0.814 213 E CB -1.207 28.477 29.700 -0.026 0.000 0.752 213 E HN 0.130 nan 8.360 nan 0.000 0.466 214 G N -0.180 108.618 108.800 -0.002 0.000 2.418 214 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 214 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 214 G C 1.659 176.583 174.900 0.038 0.000 1.158 214 G CA 0.959 46.066 45.100 0.011 0.000 0.771 214 G HN 0.245 nan 8.290 nan 0.000 0.545 215 V N 0.591 120.533 119.914 0.046 0.000 2.407 215 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 215 V C 3.011 179.203 176.094 0.164 0.000 1.055 215 V CA 1.459 63.820 62.300 0.102 0.000 1.049 215 V CB -0.390 31.487 31.823 0.091 0.000 0.662 215 V HN 0.250 nan 8.190 nan 0.000 0.455 216 V N -0.188 119.782 119.914 0.092 0.000 2.295 216 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 216 V C 2.564 178.795 176.094 0.229 0.000 1.049 216 V CA 2.317 64.722 62.300 0.174 0.000 1.024 216 V CB -0.683 31.180 31.823 0.067 0.000 0.648 216 V HN 0.558 nan 8.190 nan 0.000 0.447 217 S N 0.335 116.090 115.700 0.092 0.000 2.359 217 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 217 S C 2.253 176.855 174.600 0.004 0.000 1.035 217 S CA 1.481 59.687 58.200 0.011 0.000 1.018 217 S CB -0.594 62.605 63.200 -0.003 0.000 0.876 217 S HN 0.655 nan 8.310 nan 0.000 0.448 218 A N 1.649 124.503 122.820 0.057 0.000 1.917 218 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 218 A C 2.362 179.993 177.584 0.079 0.000 1.182 218 A CA 1.902 53.974 52.037 0.059 0.000 0.633 218 A CB -1.135 17.912 19.000 0.079 0.000 0.819 218 A HN 0.539 nan 8.150 nan 0.000 0.448 219 A N -1.039 121.898 122.820 0.195 0.000 1.902 219 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 219 A C 2.312 179.958 177.584 0.104 0.000 1.181 219 A CA 1.781 53.989 52.037 0.286 0.000 0.623 219 A CB -0.952 18.450 19.000 0.670 0.000 0.818 219 A HN 0.682 nan 8.150 nan 0.000 0.443 220 V N -0.178 119.543 119.914 -0.322 0.000 2.548 220 V HA -0.137 3.983 4.120 -0.001 0.000 0.249 220 V C 2.228 178.146 176.094 -0.294 0.000 1.055 220 V CA 1.687 63.552 62.300 -0.725 0.000 1.065 220 V CB -0.382 30.614 31.823 -1.378 0.000 0.681 220 V HN 0.571 nan 8.190 nan 0.000 0.462 221 I N -0.223 120.248 120.570 -0.166 0.000 2.252 221 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 221 I C 2.650 178.738 176.117 -0.049 0.000 1.102 221 I CA 1.809 63.056 61.300 -0.088 0.000 1.385 221 I CB -0.458 37.512 38.000 -0.049 0.000 1.064 221 I HN 0.217 nan 8.210 nan 0.000 0.414 222 R N 1.265 121.750 120.500 -0.024 0.000 2.081 222 R HA -0.196 4.144 4.340 -0.001 0.000 0.235 222 R C 2.371 178.669 176.300 -0.002 0.000 1.131 222 R CA 1.643 57.741 56.100 -0.004 0.000 0.960 222 R CB -0.293 30.015 30.300 0.013 0.000 0.856 222 R HN 0.360 nan 8.270 nan 0.000 0.436 223 A N 0.701 123.521 122.820 -0.001 0.000 1.978 223 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 223 A C 1.949 179.531 177.584 -0.005 0.000 1.170 223 A CA 1.243 53.289 52.037 0.015 0.000 0.636 223 A CB -0.291 18.738 19.000 0.047 0.000 0.810 223 A HN 0.382 nan 8.150 nan 0.000 0.448 224 L N -1.546 119.657 121.223 -0.034 0.000 2.607 224 L HA 0.115 4.455 4.340 -0.001 0.000 0.228 224 L C 0.433 177.292 176.870 -0.019 0.000 1.123 224 L CA 0.339 55.161 54.840 -0.030 0.000 0.890 224 L CB 0.023 42.050 42.059 -0.053 0.000 1.103 224 L HN 0.379 nan 8.230 nan 0.000 0.468 225 D N 0.221 120.613 120.400 -0.014 0.000 2.870 225 D HA -0.143 4.496 4.640 -0.001 0.000 0.228 225 D C 0.778 177.072 176.300 -0.009 0.000 1.147 225 D CA 0.870 54.865 54.000 -0.008 0.000 0.757 225 D CB -0.640 40.157 40.800 -0.004 0.000 1.091 225 D HN 0.441 nan 8.370 nan 0.000 0.429 226 G N -0.822 107.969 108.800 -0.015 0.000 2.531 226 G HA2 0.482 4.441 3.960 -0.001 0.000 0.253 226 G HA3 0.482 4.441 3.960 -0.001 0.000 0.253 226 G C -0.377 174.520 174.900 -0.005 0.000 1.439 226 G CA 0.245 45.339 45.100 -0.011 0.000 1.056 226 G HN 0.245 nan 8.290 nan 0.000 0.555 227 D N -1.542 118.858 120.400 -0.000 0.000 2.661 227 D HA 0.594 5.233 4.640 -0.001 0.000 0.228 227 D C -1.016 175.291 176.300 0.011 0.000 1.210 227 D CA -0.432 53.572 54.000 0.006 0.000 0.826 227 D CB 2.103 42.908 40.800 0.009 0.000 1.542 227 D HN 0.339 nan 8.370 nan 0.000 0.447 228 M N 1.806 121.415 119.600 0.015 0.000 2.414 228 M HA 0.393 4.873 4.480 -0.001 0.000 0.287 228 M C -1.957 174.358 176.300 0.024 0.000 1.181 228 M CA -0.422 54.890 55.300 0.020 0.000 0.933 228 M CB 1.922 34.531 32.600 0.015 0.000 1.732 228 M HN 0.315 nan 8.290 nan 0.000 0.486 229 N N 0.868 119.586 118.700 0.030 0.000 2.292 229 N HA 0.819 5.558 4.740 -0.001 0.000 0.303 229 N C -1.097 174.431 175.510 0.029 0.000 1.140 229 N CA -0.900 52.169 53.050 0.031 0.000 0.788 229 N CB 2.449 40.958 38.487 0.037 0.000 1.361 229 N HN 0.728 nan 8.380 nan 0.000 0.489 230 G N 0.357 109.173 108.800 0.027 0.000 2.591 230 G HA2 0.438 4.398 3.960 -0.001 0.000 0.306 230 G HA3 0.438 4.398 3.960 -0.001 0.000 0.306 230 G C -1.254 173.662 174.900 0.028 0.000 1.334 230 G CA -0.445 44.668 45.100 0.022 0.000 0.981 230 G HN 0.394 nan 8.290 nan 0.000 0.491 231 R N 2.868 123.385 120.500 0.028 0.000 2.360 231 R HA 0.365 4.704 4.340 -0.001 0.000 0.318 231 R C -0.300 176.022 176.300 0.036 0.000 0.950 231 R CA -0.663 55.457 56.100 0.033 0.000 0.837 231 R CB 0.824 31.147 30.300 0.039 0.000 1.165 231 R HN 0.470 nan 8.270 nan 0.000 0.458 232 L N 5.863 127.109 121.223 0.038 0.000 2.499 232 L HA 0.163 4.502 4.340 -0.001 0.000 0.273 232 L C -0.246 176.655 176.870 0.053 0.000 1.195 232 L CA 0.257 55.125 54.840 0.047 0.000 0.882 232 L CB 0.319 42.401 42.059 0.038 0.000 1.133 232 L HN 0.453 nan 8.230 nan 0.000 0.483 233 L N 3.675 124.944 121.223 0.077 0.000 2.376 233 L HA 0.615 4.954 4.340 -0.001 0.000 0.275 233 L C 0.227 177.157 176.870 0.100 0.000 0.987 233 L CA -0.361 54.523 54.840 0.074 0.000 0.828 233 L CB 1.701 43.800 42.059 0.066 0.000 1.249 233 L HN 0.731 nan 8.230 nan 0.000 0.409 261 I N -0.011 120.569 120.570 0.017 0.000 3.859 261 I HA 0.614 4.783 4.170 -0.001 0.000 0.266 261 I C 0.725 176.851 176.117 0.016 0.000 1.132 261 I CA 0.984 62.293 61.300 0.015 0.000 1.361 261 I CB 1.457 39.466 38.000 0.015 0.000 1.690 261 I HN 0.655 nan 8.210 nan 0.000 0.424 262 E N 0.669 120.880 120.200 0.018 0.000 2.352 262 E HA 0.572 4.922 4.350 -0.001 0.000 0.278 262 E C -0.806 175.807 176.600 0.023 0.000 1.197 262 E CA -0.170 56.241 56.400 0.019 0.000 0.931 262 E CB 0.104 29.814 29.700 0.017 0.000 1.237 262 E HN 0.472 nan 8.360 nan 0.000 0.417 263 A N -0.046 122.790 122.820 0.025 0.000 2.563 263 A HA 0.527 4.847 4.320 -0.001 0.000 0.256 263 A C 1.714 179.313 177.584 0.025 0.000 1.056 263 A CA 2.210 54.265 52.037 0.029 0.000 0.775 263 A CB -1.107 17.913 19.000 0.032 0.000 0.973 263 A HN 2.608 nan 8.150 nan 0.000 0.516 264 G N 2.226 111.042 108.800 0.027 0.000 2.612 264 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.200 264 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.200 264 G C 0.402 175.316 174.900 0.024 0.000 1.053 264 G CA 0.105 45.219 45.100 0.024 0.000 0.707 264 G HN 1.435 nan 8.290 nan 0.000 0.497 265 K N 1.520 121.933 120.400 0.023 0.000 2.489 265 K HA 0.458 4.777 4.320 -0.001 0.000 0.278 265 K C -0.071 176.544 176.600 0.024 0.000 1.000 265 K CA -0.161 56.139 56.287 0.022 0.000 1.012 265 K CB 1.378 33.890 32.500 0.020 0.000 0.903 265 K HN 0.180 nan 8.250 nan 0.000 0.485 266 V N 5.237 125.166 119.914 0.024 0.000 2.461 266 V HA 0.165 4.285 4.120 -0.001 0.000 0.275 266 V C 0.189 176.298 176.094 0.024 0.000 1.047 266 V CA -0.665 61.650 62.300 0.026 0.000 0.955 266 V CB 0.733 32.571 31.823 0.026 0.000 0.988 266 V HN 0.625 nan 8.190 nan 0.000 0.471 267 L N 6.520 127.759 121.223 0.026 0.000 2.264 267 L HA 0.528 4.868 4.340 -0.001 0.000 0.289 267 L C 0.457 177.343 176.870 0.026 0.000 1.044 267 L CA -0.691 54.165 54.840 0.026 0.000 0.807 267 L CB 0.965 43.041 42.059 0.029 0.000 1.192 267 L HN 0.562 nan 8.230 nan 0.000 0.425 268 R N 1.606 122.120 120.500 0.023 0.000 2.726 268 R HA 0.103 4.443 4.340 -0.001 0.000 0.272 268 R C 0.991 177.305 176.300 0.023 0.000 1.097 268 R CA -0.663 55.450 56.100 0.021 0.000 1.198 268 R CB 0.336 30.646 30.300 0.017 0.000 1.114 268 R HN 0.459 nan 8.270 nan 0.000 0.550 269 L N 1.517 122.753 121.223 0.021 0.000 1.997 269 L HA -0.141 4.199 4.340 -0.001 0.000 0.216 269 L C 1.899 178.784 176.870 0.024 0.000 1.074 269 L CA 2.661 57.515 54.840 0.022 0.000 0.763 269 L CB -1.190 40.879 42.059 0.016 0.000 0.890 269 L HN 0.883 nan 8.230 nan 0.000 0.434 270 G N -1.862 106.948 108.800 0.017 0.000 2.598 270 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.215 270 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.215 270 G C 1.152 176.062 174.900 0.017 0.000 1.131 270 G CA 0.671 45.779 45.100 0.013 0.000 0.785 270 G HN 0.472 nan 8.290 nan 0.000 0.539 271 D N 0.179 120.592 120.400 0.022 0.000 2.234 271 D HA 0.039 4.678 4.640 -0.001 0.000 0.205 271 D C 2.403 178.725 176.300 0.037 0.000 0.962 271 D CA 0.628 54.643 54.000 0.025 0.000 0.855 271 D CB 0.129 40.944 40.800 0.025 0.000 0.951 271 D HN 0.367 nan 8.370 nan 0.000 0.500 272 M N 0.094 119.721 119.600 0.045 0.000 2.557 272 M HA 0.145 4.624 4.480 -0.001 0.000 0.262 272 M C 0.850 177.205 176.300 0.091 0.000 1.168 272 M CA 0.352 55.694 55.300 0.070 0.000 1.194 272 M CB 0.565 33.206 32.600 0.069 0.000 1.311 272 M HN -0.210 nan 8.290 nan 0.000 0.489 273 A N 0.998 123.858 122.820 0.067 0.000 2.444 273 A HA 0.384 4.704 4.320 -0.001 0.000 0.332 273 A C 0.544 178.128 177.584 0.000 0.000 1.430 273 A CA -0.459 51.606 52.037 0.046 0.000 0.975 273 A CB -0.100 18.934 19.000 0.056 0.000 1.147 273 A HN 0.373 nan 8.150 nan 0.000 0.524 274 R N 0.852 121.332 120.500 -0.033 0.000 2.317 274 R HA 0.166 4.506 4.340 -0.001 0.000 0.208 274 R C 0.262 176.534 176.300 -0.047 0.000 0.914 274 R CA 0.459 56.541 56.100 -0.031 0.000 1.060 274 R CB 0.388 30.673 30.300 -0.026 0.000 1.015 274 R HN 0.561 nan 8.270 nan 0.000 0.498 275 S N -0.638 115.021 115.700 -0.068 0.000 2.541 275 S HA 0.151 4.620 4.470 -0.001 0.000 0.271 275 S C -0.318 174.256 174.600 -0.043 0.000 1.133 275 S CA -0.797 57.368 58.200 -0.059 0.000 0.876 275 S CB 1.780 64.928 63.200 -0.088 0.000 1.105 275 S HN -0.014 nan 8.310 nan 0.000 0.470 276 D N 2.055 122.442 120.400 -0.022 0.000 2.348 276 D HA -0.025 4.615 4.640 -0.001 0.000 0.216 276 D C 0.368 176.672 176.300 0.007 0.000 0.970 276 D CA 0.609 54.607 54.000 -0.003 0.000 0.889 276 D CB -0.057 40.743 40.800 0.000 0.000 0.912 276 D HN 0.601 nan 8.370 nan 0.000 0.524 277 N N 0.897 119.594 118.700 -0.004 0.000 3.188 277 N HA 0.133 4.872 4.740 -0.001 0.000 0.279 277 N C -0.668 174.840 175.510 -0.004 0.000 1.213 277 N CA -0.243 52.817 53.050 0.018 0.000 1.138 277 N CB 0.354 38.866 38.487 0.041 0.000 1.417 277 N HN -0.140 nan 8.380 nan 0.000 0.526 278 V N 0.025 119.950 119.914 0.019 0.000 2.769 278 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 278 V C -0.370 175.789 176.094 0.109 0.000 1.061 278 V CA -0.880 61.432 62.300 0.020 0.000 0.931 278 V CB 1.975 33.827 31.823 0.048 0.000 1.010 278 V HN 0.100 nan 8.190 nan 0.000 0.433 279 I N 3.412 124.025 120.570 0.071 0.000 2.465 279 I HA 0.548 4.718 4.170 -0.001 0.000 0.291 279 I C -1.208 174.924 176.117 0.024 0.000 1.014 279 I CA -0.247 61.134 61.300 0.135 0.000 1.093 279 I CB 2.086 40.215 38.000 0.216 0.000 1.267 279 I HN 0.575 nan 8.210 nan 0.000 0.431 280 F N 3.945 123.927 119.950 0.055 0.000 2.458 280 F HA 0.510 5.036 4.527 -0.001 0.000 0.336 280 F C 0.334 176.167 175.800 0.054 0.000 1.114 280 F CA -0.269 57.756 58.000 0.042 0.000 0.987 280 F CB 2.035 41.062 39.000 0.044 0.000 1.130 280 F HN 0.253 nan 8.300 nan 0.000 0.458 281 S N 2.810 118.601 115.700 0.152 0.000 2.532 281 S HA 0.888 5.358 4.470 -0.001 0.000 0.299 281 S C -1.217 173.461 174.600 0.129 0.000 1.105 281 S CA -0.421 57.863 58.200 0.140 0.000 1.018 281 S CB 1.070 64.340 63.200 0.117 0.000 1.021 281 S HN 0.820 nan 8.310 nan 0.000 0.483 282 A N 3.713 126.606 122.820 0.122 0.000 2.375 282 A HA 0.715 5.034 4.320 -0.001 0.000 0.295 282 A C -0.476 177.147 177.584 0.066 0.000 1.066 282 A CA -0.576 51.520 52.037 0.098 0.000 0.722 282 A CB 1.504 20.571 19.000 0.111 0.000 1.206 282 A HN 0.637 nan 8.150 nan 0.000 0.435 283 T N 1.556 116.139 114.554 0.047 0.000 2.829 283 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 283 T C 0.617 175.328 174.700 0.017 0.000 0.999 283 T CA 0.075 62.191 62.100 0.027 0.000 0.983 283 T CB 1.634 70.511 68.868 0.016 0.000 0.968 283 T HN 1.060 nan 8.240 nan 0.000 0.446 284 G N 1.976 110.779 108.800 0.005 0.000 2.343 284 G HA2 0.386 4.345 3.960 -0.001 0.000 0.254 284 G HA3 0.386 4.345 3.960 -0.001 0.000 0.254 284 G C 0.705 175.596 174.900 -0.014 0.000 1.277 284 G CA -0.301 44.799 45.100 0.000 0.000 0.909 284 G HN 0.789 nan 8.290 nan 0.000 0.502 285 I N 1.375 121.951 120.570 0.009 0.000 2.499 285 I HA 0.097 4.267 4.170 -0.001 0.000 0.243 285 I C 1.682 177.818 176.117 0.033 0.000 1.085 285 I CA 0.857 62.173 61.300 0.027 0.000 1.422 285 I CB -0.239 37.803 38.000 0.069 0.000 1.165 285 I HN 0.534 nan 8.210 nan 0.000 0.440 286 T N -1.171 113.406 114.554 0.039 0.000 2.949 286 T HA 0.323 4.672 4.350 -0.001 0.000 0.287 286 T C -0.266 174.446 174.700 0.020 0.000 1.034 286 T CA -0.867 61.254 62.100 0.034 0.000 1.018 286 T CB 2.036 70.931 68.868 0.045 0.000 1.135 286 T HN -0.013 nan 8.240 nan 0.000 0.532 287 K N 0.158 120.568 120.400 0.018 0.000 2.451 287 K HA 0.459 4.778 4.320 -0.001 0.000 0.280 287 K C 0.236 176.848 176.600 0.020 0.000 1.020 287 K CA 0.028 56.324 56.287 0.015 0.000 1.008 287 K CB -0.315 32.193 32.500 0.014 0.000 0.917 287 K HN 0.880 nan 8.250 nan 0.000 0.478 288 G N 2.177 110.989 108.800 0.020 0.000 2.866 288 G HA2 0.101 4.060 3.960 -0.001 0.000 0.289 288 G HA3 0.101 4.060 3.960 -0.001 0.000 0.289 288 G C -0.431 174.485 174.900 0.027 0.000 1.396 288 G CA -0.558 44.556 45.100 0.025 0.000 0.848 288 G HN 0.619 nan 8.290 nan 0.000 0.515 289 D N -0.732 119.688 120.400 0.033 0.000 2.309 289 D HA -0.067 4.572 4.640 -0.001 0.000 0.212 289 D C 1.980 178.298 176.300 0.030 0.000 0.968 289 D CA 0.614 54.636 54.000 0.038 0.000 0.882 289 D CB 0.487 41.318 40.800 0.051 0.000 0.918 289 D HN 0.108 nan 8.370 nan 0.000 0.503 290 L N -0.969 120.269 121.223 0.026 0.000 2.433 290 L HA 0.289 4.629 4.340 -0.001 0.000 0.200 290 L C 0.156 177.037 176.870 0.019 0.000 1.059 290 L CA 0.725 55.578 54.840 0.022 0.000 0.835 290 L CB 0.385 42.457 42.059 0.022 0.000 1.076 290 L HN -0.177 nan 8.230 nan 0.000 0.481 291 L N -0.198 121.036 121.223 0.018 0.000 2.371 291 L HA 0.407 4.746 4.340 -0.001 0.000 0.262 291 L C -0.421 176.455 176.870 0.009 0.000 1.006 291 L CA -0.972 53.876 54.840 0.013 0.000 0.818 291 L CB 1.807 43.875 42.059 0.015 0.000 1.354 291 L HN -0.136 nan 8.230 nan 0.000 0.415 292 E N 0.988 121.189 120.200 0.002 0.000 2.404 292 E HA 0.210 4.559 4.350 -0.001 0.000 0.261 292 E C 0.117 176.708 176.600 -0.016 0.000 1.074 292 E CA -0.027 56.370 56.400 -0.006 0.000 0.917 292 E CB 1.047 30.740 29.700 -0.011 0.000 0.965 292 E HN 0.738 nan 8.360 nan 0.000 0.433 293 G N 1.195 109.984 108.800 -0.018 0.000 2.621 293 G HA2 0.277 4.236 3.960 -0.001 0.000 0.271 293 G HA3 0.277 4.236 3.960 -0.001 0.000 0.271 293 G C 0.271 175.121 174.900 -0.084 0.000 1.236 293 G CA -0.728 44.350 45.100 -0.035 0.000 0.958 293 G HN 0.463 nan 8.290 nan 0.000 0.512 294 I N 0.879 121.352 120.570 -0.163 0.000 2.741 294 I HA 0.072 4.241 4.170 -0.001 0.000 0.288 294 I C 0.827 176.820 176.117 -0.208 0.000 1.192 294 I CA 0.528 61.653 61.300 -0.292 0.000 1.426 294 I CB 0.633 38.229 38.000 -0.675 0.000 1.367 294 I HN 0.416 nan 8.210 nan 0.000 0.563 295 S N 7.652 123.263 115.700 -0.148 0.000 2.502 295 S HA 0.560 5.029 4.470 -0.001 0.000 0.304 295 S C -0.591 173.970 174.600 -0.065 0.000 1.097 295 S CA -0.987 57.165 58.200 -0.079 0.000 1.045 295 S CB 2.119 65.291 63.200 -0.046 0.000 1.019 295 S HN 0.669 nan 8.310 nan 0.000 0.481 296 R N 1.551 122.034 120.500 -0.028 0.000 2.460 296 R HA 0.532 4.872 4.340 -0.001 0.000 0.303 296 R C -1.082 175.220 176.300 0.003 0.000 0.968 296 R CA -0.602 55.495 56.100 -0.005 0.000 0.889 296 R CB 1.161 31.477 30.300 0.026 0.000 1.123 296 R HN 0.811 nan 8.270 nan 0.000 0.455 297 K N 3.267 123.671 120.400 0.007 0.000 2.690 297 K HA 0.299 4.619 4.320 -0.001 0.000 0.243 297 K C -0.039 176.574 176.600 0.021 0.000 0.982 297 K CA 0.197 56.491 56.287 0.011 0.000 0.955 297 K CB 1.203 33.706 32.500 0.006 0.000 1.185 297 K HN 0.823 nan 8.250 nan 0.000 0.467 298 G N 3.961 112.776 108.800 0.024 0.000 2.591 298 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.298 298 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.298 298 G C 0.126 175.050 174.900 0.040 0.000 1.195 298 G CA 0.657 45.775 45.100 0.030 0.000 0.989 298 G HN 0.833 nan 8.290 nan 0.000 0.551 299 N N 0.709 119.441 118.700 0.054 0.000 2.322 299 N HA 0.409 5.149 4.740 -0.001 0.000 0.216 299 N C 0.248 175.811 175.510 0.090 0.000 1.144 299 N CA 0.184 53.278 53.050 0.073 0.000 0.830 299 N CB 0.112 38.648 38.487 0.082 0.000 1.034 299 N HN 0.658 nan 8.380 nan 0.000 0.484 300 I N 0.563 121.168 120.570 0.058 0.000 2.362 300 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 300 I C -0.313 175.799 176.117 -0.008 0.000 0.994 300 I CA -1.046 60.266 61.300 0.020 0.000 1.158 300 I CB 1.676 39.680 38.000 0.007 0.000 1.315 300 I HN 0.085 nan 8.210 nan 0.000 0.451 301 A N 4.573 127.382 122.820 -0.018 0.000 2.290 301 A HA 0.766 5.085 4.320 -0.001 0.000 0.310 301 A C -0.197 177.369 177.584 -0.030 0.000 1.202 301 A CA -0.334 51.679 52.037 -0.040 0.000 0.837 301 A CB 0.623 19.589 19.000 -0.056 0.000 1.139 301 A HN 0.617 nan 8.150 nan 0.000 0.509 302 T N 2.226 116.748 114.554 -0.053 0.000 2.797 302 T HA 0.592 4.942 4.350 -0.001 0.000 0.279 302 T C 0.336 175.008 174.700 -0.048 0.000 0.991 302 T CA -0.192 61.891 62.100 -0.029 0.000 0.979 302 T CB 1.182 70.025 68.868 -0.041 0.000 0.943 302 T HN 0.872 nan 8.240 nan 0.000 0.444 303 T N 1.107 115.663 114.554 0.003 0.000 2.929 303 T HA 0.632 4.981 4.350 -0.001 0.000 0.284 303 T C -0.737 173.957 174.700 -0.010 0.000 1.014 303 T CA -1.038 61.042 62.100 -0.033 0.000 1.051 303 T CB 1.400 70.259 68.868 -0.015 0.000 1.028 303 T HN 0.434 nan 8.240 nan 0.000 0.485 304 E N 1.551 121.741 120.200 -0.017 0.000 2.224 304 E HA 0.440 4.790 4.350 -0.001 0.000 0.265 304 E C -1.004 175.602 176.600 0.011 0.000 0.878 304 E CA -0.822 55.577 56.400 -0.001 0.000 0.759 304 E CB 2.205 31.902 29.700 -0.005 0.000 1.164 304 E HN 0.686 nan 8.360 nan 0.000 0.414 305 T N 2.734 117.302 114.554 0.024 0.000 2.861 305 T HA 0.406 4.755 4.350 -0.001 0.000 0.287 305 T C 0.007 174.734 174.700 0.045 0.000 1.003 305 T CA -0.575 61.549 62.100 0.039 0.000 0.977 305 T CB 1.110 70.007 68.868 0.050 0.000 0.996 305 T HN 0.219 nan 8.240 nan 0.000 0.448 306 L N 3.840 125.097 121.223 0.055 0.000 2.276 306 L HA 0.506 4.845 4.340 -0.001 0.000 0.286 306 L C -0.751 176.173 176.870 0.090 0.000 1.061 306 L CA -0.830 54.047 54.840 0.062 0.000 0.807 306 L CB 1.026 43.119 42.059 0.057 0.000 1.177 306 L HN 0.268 nan 8.230 nan 0.000 0.429 307 L N 6.680 127.956 121.223 0.087 0.000 2.342 307 L HA 0.540 4.879 4.340 -0.001 0.000 0.276 307 L C -0.735 176.201 176.870 0.110 0.000 0.997 307 L CA -0.239 54.668 54.840 0.112 0.000 0.838 307 L CB 1.474 43.590 42.059 0.096 0.000 1.224 307 L HN 0.499 nan 8.230 nan 0.000 0.416 308 I N 5.198 125.858 120.570 0.150 0.000 2.378 308 I HA 0.434 4.603 4.170 -0.001 0.000 0.291 308 I C 0.139 176.351 176.117 0.158 0.000 0.992 308 I CA -0.439 60.940 61.300 0.131 0.000 1.154 308 I CB 1.848 39.918 38.000 0.116 0.000 1.315 308 I HN 0.462 nan 8.210 nan 0.000 0.448 309 R N 4.132 124.700 120.500 0.113 0.000 2.275 309 R HA 0.357 4.696 4.340 -0.001 0.000 0.326 309 R C 0.998 177.350 176.300 0.087 0.000 0.973 309 R CA -0.220 55.946 56.100 0.109 0.000 0.854 309 R CB 1.394 31.747 30.300 0.088 0.000 1.156 309 R HN 0.903 nan 8.270 nan 0.000 0.487 310 G N 2.963 111.822 108.800 0.099 0.000 2.422 310 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 310 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 310 G C 1.197 176.126 174.900 0.048 0.000 1.140 310 G CA 0.428 45.570 45.100 0.071 0.000 0.775 310 G HN 0.537 nan 8.290 nan 0.000 0.545 311 K N 1.017 121.448 120.400 0.051 0.000 2.057 311 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 311 K C 2.553 179.171 176.600 0.030 0.000 1.050 311 K CA 1.735 58.044 56.287 0.037 0.000 0.935 311 K CB -0.122 32.406 32.500 0.047 0.000 0.715 311 K HN 0.404 nan 8.250 nan 0.000 0.439 312 S N -0.217 115.505 115.700 0.036 0.000 2.548 312 S HA 0.079 4.549 4.470 -0.001 0.000 0.215 312 S C 0.412 175.027 174.600 0.025 0.000 0.976 312 S CA -0.003 58.214 58.200 0.028 0.000 0.908 312 S CB 0.035 63.253 63.200 0.031 0.000 0.781 312 S HN 0.419 nan 8.310 nan 0.000 0.519 313 R N 1.639 122.157 120.500 0.029 0.000 3.209 313 R HA -0.141 4.199 4.340 -0.001 0.000 0.252 313 R C -0.609 175.705 176.300 0.024 0.000 0.958 313 R CA 0.933 57.047 56.100 0.024 0.000 0.651 313 R CB -2.176 28.133 30.300 0.015 0.000 1.142 313 R HN 0.742 nan 8.270 nan 0.000 0.441 314 T N -1.405 113.168 114.554 0.032 0.000 2.932 314 T HA 0.806 5.155 4.350 -0.001 0.000 0.289 314 T C 0.229 174.950 174.700 0.036 0.000 1.039 314 T CA -0.997 61.121 62.100 0.031 0.000 1.024 314 T CB 2.205 71.092 68.868 0.032 0.000 1.090 314 T HN 0.208 nan 8.240 nan 0.000 0.496 315 I N 0.954 121.543 120.570 0.030 0.000 2.534 315 I HA 0.534 4.703 4.170 -0.001 0.000 0.288 315 I C -0.146 175.989 176.117 0.031 0.000 1.077 315 I CA -0.954 60.365 61.300 0.032 0.000 1.051 315 I CB 2.289 40.301 38.000 0.021 0.000 1.234 315 I HN 0.511 nan 8.210 nan 0.000 0.425 316 R N 3.903 124.426 120.500 0.038 0.000 2.807 316 R HA 0.640 4.980 4.340 -0.001 0.000 0.276 316 R C -0.806 175.513 176.300 0.033 0.000 0.979 316 R CA -1.057 55.062 56.100 0.032 0.000 0.928 316 R CB 3.031 33.351 30.300 0.034 0.000 1.191 316 R HN 0.497 nan 8.270 nan 0.000 0.471 317 R N 2.745 123.260 120.500 0.025 0.000 2.310 317 R HA 0.421 4.760 4.340 -0.001 0.000 0.324 317 R C -1.051 175.261 176.300 0.019 0.000 0.955 317 R CA -0.369 55.744 56.100 0.023 0.000 0.830 317 R CB 0.708 31.018 30.300 0.017 0.000 1.154 317 R HN 0.528 nan 8.270 nan 0.000 0.458 318 I N 3.751 124.334 120.570 0.023 0.000 2.362 318 I HA 0.229 4.398 4.170 -0.001 0.000 0.289 318 I C -0.308 175.817 176.117 0.014 0.000 0.994 318 I CA -0.577 60.734 61.300 0.018 0.000 1.158 318 I CB 1.945 39.960 38.000 0.025 0.000 1.315 318 I HN 0.513 nan 8.210 nan 0.000 0.451 319 Q N 5.335 125.136 119.800 0.003 0.000 2.368 319 Q HA 0.435 4.774 4.340 -0.001 0.000 0.263 319 Q C -1.251 174.737 176.000 -0.019 0.000 1.009 319 Q CA -0.421 55.379 55.803 -0.004 0.000 0.818 319 Q CB 1.302 30.033 28.738 -0.011 0.000 1.239 319 Q HN 0.715 nan 8.270 nan 0.000 0.464 320 S N 4.170 119.866 115.700 -0.006 0.000 2.525 320 S HA 0.485 4.955 4.470 -0.001 0.000 0.290 320 S C -0.046 174.469 174.600 -0.142 0.000 1.152 320 S CA -0.628 57.527 58.200 -0.074 0.000 1.072 320 S CB 0.897 64.077 63.200 -0.033 0.000 1.027 320 S HN 0.635 nan 8.310 nan 0.000 0.500 321 I N 4.083 124.461 120.570 -0.321 0.000 2.416 321 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 321 I C 0.060 175.672 176.117 -0.841 0.000 1.051 321 I CA -0.030 61.003 61.300 -0.444 0.000 1.375 321 I CB 0.342 38.081 38.000 -0.436 0.000 1.407 321 I HN 0.509 nan 8.210 nan 0.000 0.516 322 H N 6.078 124.892 119.070 -0.428 0.000 2.538 322 H HA 0.315 4.870 4.556 -0.001 0.000 0.353 322 H C -1.309 173.785 175.328 -0.389 0.000 1.109 322 H CA -0.626 55.188 56.048 -0.390 0.000 1.192 322 H CB 1.663 31.330 29.762 -0.157 0.000 1.555 322 H HN 0.349 nan 8.280 nan 0.000 0.518 323 Y N 2.109 122.465 120.300 0.093 0.000 2.341 323 Y HA 0.222 4.771 4.550 -0.001 0.000 0.340 323 Y C 0.655 176.600 175.900 0.075 0.000 0.997 323 Y CA -0.492 57.644 58.100 0.059 0.000 1.149 323 Y CB 0.712 39.190 38.460 0.030 0.000 1.171 323 Y HN 0.290 nan 8.280 nan 0.000 0.494 324 L N 2.542 123.875 121.223 0.184 0.000 2.421 324 L HA 0.264 4.603 4.340 -0.001 0.000 0.263 324 L C 0.686 177.623 176.870 0.111 0.000 1.122 324 L CA -0.442 54.476 54.840 0.130 0.000 0.804 324 L CB 0.882 43.001 42.059 0.100 0.000 1.150 324 L HN 0.583 nan 8.230 nan 0.000 0.457 325 D N 0.124 120.574 120.400 0.084 0.000 2.178 325 D HA 0.015 4.654 4.640 -0.001 0.000 0.202 325 D C 0.890 177.218 176.300 0.047 0.000 0.974 325 D CA 1.262 55.300 54.000 0.062 0.000 0.841 325 D CB 0.291 41.120 40.800 0.048 0.000 0.953 325 D HN 0.581 nan 8.370 nan 0.000 0.478 326 R N 0.000 120.526 120.500 0.043 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 326 R CA 0.000 nan 56.100 nan 0.000 0.921 326 R CB 0.000 nan 30.300 nan 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535