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 3ljx_1_A DATA FIRST_RESID 20 DATA SEQUENCE DRWNXHKPXL CDSLPTASRT AAAILNLAQR EDVTAEALAQ LIQTDPALTG DATA SEQUENCE RILRFANAPA XXTRRPVASV IDAIDLVGLP AVRQFALSLS LXXXXREGRC DATA SEQUENCE EAFDYAAYWQ KSLARAVALQ SITAQASTVA PKEAFTLGLL ADVGRLALAT DATA SEQUENCE AWPEEYSECL RKADGEALIA LERERFATDH DELTRXLLTD WGFPQVFIDA DATA SEQUENCE LQLSQQDEIR DEGRTGRFAR QLALAQHIAD HRLAXXXXXX ALSPLLRAEA DATA SEQUENCE RRCGLGDEDL ARL 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.312 176.300 0.019 0.000 2.045 20 D CA 0.000 54.013 54.000 0.021 0.000 0.868 20 D CB 0.000 40.823 40.800 0.038 0.000 0.688 21 R N 0.481 121.000 120.500 0.031 0.000 2.679 21 R HA 0.127 4.467 4.340 -0.000 0.000 0.268 21 R C -0.015 176.345 176.300 0.100 0.000 1.044 21 R CA -0.164 55.971 56.100 0.058 0.000 1.105 21 R CB 1.225 31.558 30.300 0.055 0.000 0.989 21 R HN 0.402 nan 8.270 nan 0.000 0.447 22 W N 4.677 125.953 121.300 -0.040 0.000 2.311 22 W HA 0.156 4.816 4.660 -0.000 0.000 0.317 22 W C -0.749 175.836 176.519 0.110 0.000 1.065 22 W CA -0.650 56.713 57.345 0.030 0.000 1.364 22 W CB 0.456 29.948 29.460 0.052 0.000 1.233 22 W HN 0.657 nan 8.180 nan 0.000 0.409 26 K N 2.568 122.861 120.400 -0.179 0.000 2.827 26 K HA 0.319 4.639 4.320 -0.000 0.000 0.186 26 K C -2.806 173.593 176.600 -0.335 0.000 1.093 26 K CA -1.753 54.372 56.287 -0.270 0.000 0.993 26 K CB 1.624 34.016 32.500 -0.181 0.000 1.199 26 K HN 0.042 nan 8.250 nan 0.000 0.598 30 C N -0.292 119.131 119.300 0.204 0.000 3.193 30 C HA 0.155 4.615 4.460 -0.000 0.000 0.411 30 C C 1.475 176.520 174.990 0.091 0.000 1.682 30 C CA 0.673 59.814 59.018 0.205 0.000 2.131 30 C CB 0.164 28.013 27.740 0.181 0.000 2.471 30 C HN 0.986 nan 8.230 nan 0.000 0.546 31 D N 1.664 122.110 120.400 0.076 0.000 2.182 31 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 31 D C 2.099 178.436 176.300 0.062 0.000 0.986 31 D CA 1.942 55.980 54.000 0.063 0.000 0.847 31 D CB -0.284 40.552 40.800 0.060 0.000 0.942 31 D HN 0.702 nan 8.370 nan 0.000 0.467 32 S N -0.454 115.286 115.700 0.067 0.000 2.558 32 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 32 S C 0.948 175.596 174.600 0.080 0.000 0.975 32 S CA -0.352 57.882 58.200 0.057 0.000 0.912 32 S CB -0.299 62.922 63.200 0.035 0.000 0.776 32 S HN 0.093 nan 8.310 nan 0.000 0.526 33 L N 3.464 124.754 121.223 0.112 0.000 2.455 33 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 33 L C -1.941 175.044 176.870 0.193 0.000 1.174 33 L CA -1.795 53.140 54.840 0.158 0.000 0.869 33 L CB 0.021 42.200 42.059 0.201 0.000 1.130 33 L HN 0.140 nan 8.230 nan 0.000 0.474 34 P HA 0.208 nan 4.420 nan 0.000 0.276 34 P C -0.690 176.836 177.300 0.376 0.000 1.252 34 P CA -0.380 62.893 63.100 0.288 0.000 0.802 34 P CB 1.106 33.008 31.700 0.337 0.000 1.035 35 T N -0.068 114.576 114.554 0.151 0.000 2.887 35 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 35 T C -0.260 174.165 174.700 -0.459 0.000 1.021 35 T CA -0.339 61.680 62.100 -0.135 0.000 1.000 35 T CB 1.360 70.161 68.868 -0.112 0.000 1.034 35 T HN 0.506 nan 8.240 nan 0.000 0.467 36 A N 1.708 123.846 122.820 -1.135 0.000 2.511 36 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 36 A C 1.617 178.998 177.584 -0.338 0.000 1.069 36 A CA -0.161 51.349 52.037 -0.877 0.000 0.763 36 A CB -0.179 18.284 19.000 -0.895 0.000 1.001 36 A HN 0.855 nan 8.150 nan 0.000 0.498 37 S N 0.887 116.488 115.700 -0.166 0.000 2.365 37 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 37 S C 2.152 176.699 174.600 -0.088 0.000 1.039 37 S CA 1.720 59.867 58.200 -0.089 0.000 1.033 37 S CB -0.344 62.835 63.200 -0.037 0.000 0.887 37 S HN 0.797 nan 8.310 nan 0.000 0.447 38 R N 0.522 120.972 120.500 -0.084 0.000 2.081 38 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 38 R C 2.144 178.395 176.300 -0.082 0.000 1.131 38 R CA 1.801 57.863 56.100 -0.063 0.000 0.960 38 R CB -0.619 29.657 30.300 -0.041 0.000 0.856 38 R HN 0.342 nan 8.270 nan 0.000 0.436 39 T N 0.712 115.187 114.554 -0.132 0.000 2.777 39 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 39 T C 1.834 176.468 174.700 -0.110 0.000 1.040 39 T CA 1.289 63.310 62.100 -0.133 0.000 1.141 39 T CB -0.287 68.453 68.868 -0.213 0.000 0.868 39 T HN 0.455 nan 8.240 nan 0.000 0.444 40 A N 1.713 124.457 122.820 -0.126 0.000 1.883 40 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 40 A C 2.684 180.232 177.584 -0.060 0.000 1.186 40 A CA 2.032 54.017 52.037 -0.087 0.000 0.624 40 A CB -1.295 17.654 19.000 -0.084 0.000 0.822 40 A HN 0.506 nan 8.150 nan 0.000 0.444 41 A N -0.185 122.601 122.820 -0.056 0.000 1.892 41 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 41 A C 2.519 180.082 177.584 -0.035 0.000 1.188 41 A CA 2.598 54.611 52.037 -0.040 0.000 0.631 41 A CB -1.101 17.878 19.000 -0.035 0.000 0.822 41 A HN 1.187 nan 8.150 nan 0.000 0.447 42 A N -0.617 122.179 122.820 -0.038 0.000 1.969 42 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 42 A C 2.123 179.690 177.584 -0.029 0.000 1.169 42 A CA 1.366 53.385 52.037 -0.031 0.000 0.635 42 A CB -0.517 18.465 19.000 -0.030 0.000 0.810 42 A HN 0.504 nan 8.150 nan 0.000 0.445 43 I N -0.450 120.099 120.570 -0.035 0.000 2.202 43 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 43 I C 2.378 178.480 176.117 -0.025 0.000 1.091 43 I CA 1.034 62.317 61.300 -0.029 0.000 1.368 43 I CB -0.281 37.700 38.000 -0.031 0.000 1.058 43 I HN 0.288 nan 8.210 nan 0.000 0.410 44 L N 0.503 121.709 121.223 -0.028 0.000 2.042 44 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 44 L C 2.492 179.349 176.870 -0.023 0.000 1.076 44 L CA 1.554 56.379 54.840 -0.026 0.000 0.749 44 L CB -0.877 41.165 42.059 -0.028 0.000 0.893 44 L HN 0.435 nan 8.230 nan 0.000 0.432 45 N N 0.645 119.331 118.700 -0.022 0.000 2.036 45 N HA -0.249 4.491 4.740 -0.000 0.000 0.195 45 N C 2.000 177.500 175.510 -0.018 0.000 1.037 45 N CA 1.693 54.731 53.050 -0.019 0.000 0.855 45 N CB -0.040 38.436 38.487 -0.018 0.000 1.033 45 N HN 0.162 nan 8.380 nan 0.000 0.423 46 L N 1.454 122.666 121.223 -0.018 0.000 2.046 46 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 46 L C 2.508 179.369 176.870 -0.016 0.000 1.077 46 L CA 1.797 56.627 54.840 -0.016 0.000 0.747 46 L CB -0.949 41.100 42.059 -0.016 0.000 0.896 46 L HN 0.249 nan 8.230 nan 0.000 0.432 47 A N -1.453 121.357 122.820 -0.017 0.000 1.972 47 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 47 A C 2.112 179.685 177.584 -0.019 0.000 1.169 47 A CA 1.641 53.668 52.037 -0.017 0.000 0.635 47 A CB -0.447 18.543 19.000 -0.018 0.000 0.810 47 A HN 0.641 nan 8.150 nan 0.000 0.446 48 Q N -1.143 118.645 119.800 -0.019 0.000 2.403 48 Q HA 0.122 4.462 4.340 -0.000 0.000 0.203 48 Q C 0.698 176.688 176.000 -0.016 0.000 0.932 48 Q CA -0.244 55.547 55.803 -0.019 0.000 0.945 48 Q CB 0.190 28.916 28.738 -0.020 0.000 1.045 48 Q HN 0.509 nan 8.270 nan 0.000 0.511 49 R N 0.886 121.377 120.500 -0.015 0.000 2.442 49 R HA -0.043 4.296 4.340 -0.000 0.000 0.291 49 R C 0.926 177.219 176.300 -0.012 0.000 1.069 49 R CA -0.034 56.058 56.100 -0.013 0.000 1.022 49 R CB 0.587 30.880 30.300 -0.012 0.000 0.976 49 R HN 0.059 nan 8.270 nan 0.000 0.443 50 E N 2.252 122.445 120.200 -0.011 0.000 2.048 50 E HA -0.220 4.130 4.350 -0.000 0.000 0.202 50 E C -0.423 176.171 176.600 -0.010 0.000 1.021 50 E CA 1.827 58.220 56.400 -0.010 0.000 0.825 50 E CB 0.224 29.919 29.700 -0.009 0.000 0.756 50 E HN 0.534 nan 8.360 nan 0.000 0.454 51 D N 0.476 120.871 120.400 -0.009 0.000 2.432 51 D HA 0.168 4.808 4.640 -0.000 0.000 0.265 51 D C -0.948 175.347 176.300 -0.009 0.000 1.160 51 D CA -0.199 53.796 54.000 -0.008 0.000 0.911 51 D CB 1.216 42.011 40.800 -0.008 0.000 1.052 51 D HN 0.048 nan 8.370 nan 0.000 0.508 52 V N -0.451 119.457 119.914 -0.009 0.000 2.547 52 V HA 0.646 4.766 4.120 -0.000 0.000 0.299 52 V C 0.811 176.899 176.094 -0.010 0.000 1.040 52 V CA -0.825 61.469 62.300 -0.010 0.000 0.913 52 V CB 1.344 33.160 31.823 -0.011 0.000 0.992 52 V HN 0.361 nan 8.190 nan 0.000 0.449 53 T N 1.290 115.838 114.554 -0.011 0.000 2.868 53 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 53 T C 1.406 176.099 174.700 -0.013 0.000 1.028 53 T CA 0.110 62.203 62.100 -0.011 0.000 1.059 53 T CB 1.431 70.291 68.868 -0.013 0.000 0.991 53 T HN 1.380 nan 8.240 nan 0.000 0.531 54 A N 1.285 124.098 122.820 -0.012 0.000 1.892 54 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 54 A C 2.203 179.774 177.584 -0.020 0.000 1.188 54 A CA 1.873 53.902 52.037 -0.013 0.000 0.631 54 A CB -1.053 17.940 19.000 -0.011 0.000 0.822 54 A HN 0.913 nan 8.150 nan 0.000 0.447 55 E N -0.026 120.161 120.200 -0.023 0.000 2.051 55 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 55 E C 2.266 178.845 176.600 -0.034 0.000 0.991 55 E CA 1.460 57.842 56.400 -0.031 0.000 0.799 55 E CB -0.532 29.151 29.700 -0.028 0.000 0.748 55 E HN 0.580 nan 8.360 nan 0.000 0.449 56 A N 0.424 123.229 122.820 -0.026 0.000 1.930 56 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 56 A C 2.130 179.699 177.584 -0.025 0.000 1.175 56 A CA 1.117 53.139 52.037 -0.025 0.000 0.627 56 A CB -0.554 18.435 19.000 -0.018 0.000 0.815 56 A HN 0.251 nan 8.150 nan 0.000 0.443 57 L N -0.258 120.952 121.223 -0.022 0.000 2.027 57 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 57 L C 2.714 179.569 176.870 -0.025 0.000 1.074 57 L CA 2.091 56.919 54.840 -0.020 0.000 0.745 57 L CB -0.897 41.154 42.059 -0.014 0.000 0.898 57 L HN 0.339 nan 8.230 nan 0.000 0.433 58 A N -1.213 121.587 122.820 -0.032 0.000 1.883 58 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 58 A C 2.180 179.727 177.584 -0.063 0.000 1.186 58 A CA 1.745 53.755 52.037 -0.044 0.000 0.624 58 A CB -0.641 18.328 19.000 -0.052 0.000 0.822 58 A HN 0.606 nan 8.150 nan 0.000 0.444 59 Q N -1.204 118.553 119.800 -0.072 0.000 2.096 59 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 59 Q C 2.099 178.069 176.000 -0.050 0.000 0.982 59 Q CA 1.608 57.358 55.803 -0.089 0.000 0.850 59 Q CB -0.411 28.285 28.738 -0.070 0.000 0.901 59 Q HN 0.582 nan 8.270 nan 0.000 0.422 60 L N 0.304 121.510 121.223 -0.029 0.000 2.095 60 L HA -0.036 4.303 4.340 -0.000 0.000 0.204 60 L C 2.083 178.952 176.870 -0.002 0.000 1.080 60 L CA 1.269 56.101 54.840 -0.013 0.000 0.759 60 L CB -0.492 41.558 42.059 -0.016 0.000 0.914 60 L HN 0.113 nan 8.230 nan 0.000 0.439 61 I N -0.126 120.440 120.570 -0.006 0.000 2.394 61 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 61 I C 2.177 178.318 176.117 0.039 0.000 1.136 61 I CA 1.320 62.623 61.300 0.005 0.000 1.425 61 I CB -0.244 37.754 38.000 -0.004 0.000 1.079 61 I HN 0.501 nan 8.210 nan 0.000 0.425 62 Q N 0.601 120.428 119.800 0.046 0.000 2.466 62 Q HA -0.064 4.276 4.340 -0.000 0.000 0.210 62 Q C 1.399 177.558 176.000 0.266 0.000 0.961 62 Q CA 1.171 57.057 55.803 0.139 0.000 0.953 62 Q CB -0.458 28.310 28.738 0.050 0.000 1.011 62 Q HN 0.499 nan 8.270 nan 0.000 0.516 63 T N -3.302 111.349 114.554 0.162 0.000 3.100 63 T HA 0.007 4.357 4.350 -0.000 0.000 0.253 63 T C -0.059 174.704 174.700 0.105 0.000 1.118 63 T CA 0.333 62.531 62.100 0.164 0.000 1.058 63 T CB 0.090 69.012 68.868 0.090 0.000 0.953 63 T HN 0.281 nan 8.240 nan 0.000 0.515 64 D N 1.523 121.978 120.400 0.091 0.000 2.440 64 D HA 0.402 5.042 4.640 -0.000 0.000 0.239 64 D C -1.950 174.449 176.300 0.164 0.000 1.084 64 D CA -2.592 51.450 54.000 0.069 0.000 0.843 64 D CB 2.088 42.879 40.800 -0.015 0.000 1.097 64 D HN -0.155 nan 8.370 nan 0.000 0.531 65 P HA -0.143 nan 4.420 nan 0.000 0.215 65 P C 1.001 178.470 177.300 0.281 0.000 1.157 65 P CA 1.377 64.675 63.100 0.331 0.000 0.868 65 P CB 0.181 32.176 31.700 0.492 0.000 0.788 66 A N -0.426 122.572 122.820 0.296 0.000 1.851 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 66 A C 2.182 179.789 177.584 0.039 0.000 1.195 66 A CA 1.838 53.989 52.037 0.190 0.000 0.622 66 A CB -1.752 17.381 19.000 0.221 0.000 0.831 66 A HN 0.169 nan 8.150 nan 0.000 0.444 67 L N -0.280 120.966 121.223 0.039 0.000 2.141 67 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 67 L C 2.450 179.274 176.870 -0.076 0.000 1.094 67 L CA 2.669 57.499 54.840 -0.015 0.000 0.763 67 L CB -1.038 41.025 42.059 0.006 0.000 0.908 67 L HN 0.407 nan 8.230 nan 0.000 0.437 68 T N -0.645 113.897 114.554 -0.019 0.000 2.708 68 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 68 T C 1.713 176.340 174.700 -0.120 0.000 1.037 68 T CA 1.276 63.367 62.100 -0.015 0.000 1.146 68 T CB -0.846 68.088 68.868 0.110 0.000 0.865 68 T HN 0.579 nan 8.240 nan 0.000 0.435 69 G N 1.719 110.389 108.800 -0.217 0.000 2.459 69 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 69 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 69 G C 1.705 176.043 174.900 -0.937 0.000 1.183 69 G CA 0.504 45.131 45.100 -0.789 0.000 0.776 69 G HN 0.414 nan 8.290 nan 0.000 0.552 70 R N -0.079 120.042 120.500 -0.632 0.000 2.091 70 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 70 R C 2.626 178.577 176.300 -0.581 0.000 1.136 70 R CA 1.281 57.080 56.100 -0.500 0.000 0.959 70 R CB -0.514 29.647 30.300 -0.232 0.000 0.856 70 R HN 0.405 nan 8.270 nan 0.000 0.437 71 I N 0.982 121.215 120.570 -0.562 0.000 2.179 71 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 71 I C 2.371 178.305 176.117 -0.305 0.000 1.088 71 I CA 1.281 62.245 61.300 -0.561 0.000 1.357 71 I CB -0.263 37.521 38.000 -0.359 0.000 1.051 71 I HN 0.128 nan 8.210 nan 0.000 0.409 72 L N 0.218 121.295 121.223 -0.244 0.000 2.046 72 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 72 L C 2.776 179.558 176.870 -0.148 0.000 1.077 72 L CA 1.402 56.150 54.840 -0.153 0.000 0.747 72 L CB -0.604 41.420 42.059 -0.058 0.000 0.896 72 L HN 0.262 nan 8.230 nan 0.000 0.432 73 R N -0.035 120.321 120.500 -0.241 0.000 2.075 73 R HA -0.220 4.120 4.340 -0.000 0.000 0.232 73 R C 2.410 178.670 176.300 -0.066 0.000 1.126 73 R CA 1.562 57.572 56.100 -0.150 0.000 0.963 73 R CB -0.381 29.714 30.300 -0.342 0.000 0.858 73 R HN 0.248 nan 8.270 nan 0.000 0.435 74 F N 0.879 120.674 119.950 -0.259 0.000 2.102 74 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 74 F C 2.077 177.806 175.800 -0.118 0.000 1.105 74 F CA 1.738 59.637 58.000 -0.169 0.000 1.239 74 F CB -0.329 38.475 39.000 -0.327 0.000 0.991 74 F HN 0.115 nan 8.300 nan 0.000 0.474 75 A N -0.028 122.696 122.820 -0.160 0.000 2.067 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 75 A C 1.614 179.070 177.584 -0.214 0.000 1.158 75 A CA 1.609 53.517 52.037 -0.214 0.000 0.661 75 A CB -0.622 18.325 19.000 -0.088 0.000 0.801 75 A HN 0.528 nan 8.150 nan 0.000 0.452 76 N N -0.150 118.450 118.700 -0.166 0.000 2.236 76 N HA 0.240 4.980 4.740 -0.000 0.000 0.196 76 N C 0.506 175.952 175.510 -0.107 0.000 1.114 76 N CA 0.644 53.618 53.050 -0.127 0.000 0.859 76 N CB -0.057 38.371 38.487 -0.099 0.000 0.982 76 N HN 0.418 nan 8.380 nan 0.000 0.493 77 A N 2.014 124.751 122.820 -0.139 0.000 2.520 77 A HA 0.223 4.543 4.320 -0.000 0.000 0.235 77 A C -1.993 175.528 177.584 -0.106 0.000 1.065 77 A CA -0.632 51.343 52.037 -0.104 0.000 0.764 77 A CB -0.322 18.604 19.000 -0.124 0.000 1.002 77 A HN -0.029 nan 8.150 nan 0.000 0.502 78 P HA 0.298 nan 4.420 nan 0.000 0.257 78 P C 0.478 177.739 177.300 -0.064 0.000 1.269 78 P CA 1.620 64.689 63.100 -0.052 0.000 1.122 78 P CB -0.530 31.154 31.700 -0.027 0.000 1.285 83 R N 0.910 121.372 120.500 -0.063 0.000 2.051 83 R HA 0.341 4.681 4.340 -0.000 0.000 0.218 83 R C 0.530 176.795 176.300 -0.057 0.000 1.188 83 R CA 0.046 56.114 56.100 -0.054 0.000 0.992 83 R CB 0.274 30.550 30.300 -0.040 0.000 0.883 83 R HN 0.373 nan 8.270 nan 0.000 0.444 84 R N 2.238 122.704 120.500 -0.057 0.000 2.490 84 R HA 0.283 4.623 4.340 -0.000 0.000 0.278 84 R C -2.113 174.135 176.300 -0.088 0.000 1.069 84 R CA -1.669 54.393 56.100 -0.064 0.000 1.080 84 R CB 0.279 30.547 30.300 -0.054 0.000 1.030 84 R HN 0.296 nan 8.270 nan 0.000 0.491 85 P HA 0.083 nan 4.420 nan 0.000 0.274 85 P C -0.363 176.834 177.300 -0.173 0.000 1.237 85 P CA -0.353 62.657 63.100 -0.150 0.000 0.793 85 P CB 0.906 32.498 31.700 -0.180 0.000 0.977 86 V N -2.924 116.871 119.914 -0.199 0.000 3.019 86 V HA 0.878 4.998 4.120 -0.000 0.000 0.317 86 V C 0.205 176.124 176.094 -0.292 0.000 1.094 86 V CA -0.700 61.485 62.300 -0.191 0.000 1.000 86 V CB 1.294 33.042 31.823 -0.125 0.000 1.060 86 V HN 0.647 nan 8.190 nan 0.000 0.443 87 A N 1.542 124.225 122.820 -0.228 0.000 2.543 87 A HA 0.764 5.084 4.320 -0.000 0.000 0.279 87 A C 0.275 177.867 177.584 0.012 0.000 0.917 87 A CA 0.408 52.303 52.037 -0.238 0.000 1.036 87 A CB -0.346 18.470 19.000 -0.306 0.000 1.227 87 A HN 1.890 nan 8.150 nan 0.000 0.503 88 S N -1.800 113.898 115.700 -0.004 0.000 2.547 88 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 88 S C 0.586 175.185 174.600 -0.001 0.000 1.150 88 S CA 0.029 58.253 58.200 0.040 0.000 0.850 88 S CB 1.091 64.309 63.200 0.029 0.000 1.118 88 S HN 0.419 nan 8.310 nan 0.000 0.461 89 V N 1.681 121.596 119.914 0.002 0.000 2.332 89 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 89 V C 2.271 178.347 176.094 -0.029 0.000 1.055 89 V CA 2.129 64.416 62.300 -0.021 0.000 1.038 89 V CB -0.975 30.836 31.823 -0.021 0.000 0.651 89 V HN 0.868 nan 8.190 nan 0.000 0.450 90 I N 0.577 121.125 120.570 -0.035 0.000 2.286 90 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 90 I C 2.046 178.147 176.117 -0.027 0.000 1.115 90 I CA 1.674 62.954 61.300 -0.033 0.000 1.392 90 I CB -0.499 37.476 38.000 -0.042 0.000 1.065 90 I HN 0.286 nan 8.210 nan 0.000 0.418 91 D N 0.709 121.091 120.400 -0.029 0.000 2.144 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 91 D C 2.252 178.532 176.300 -0.034 0.000 0.978 91 D CA 1.381 55.362 54.000 -0.032 0.000 0.833 91 D CB -0.248 40.528 40.800 -0.041 0.000 0.961 91 D HN 0.468 nan 8.370 nan 0.000 0.470 92 A N 1.091 123.890 122.820 -0.036 0.000 1.902 92 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 92 A C 2.377 179.961 177.584 -0.000 0.000 1.181 92 A CA 0.887 52.908 52.037 -0.028 0.000 0.623 92 A CB -0.722 18.255 19.000 -0.038 0.000 0.818 92 A HN 0.169 nan 8.150 nan 0.000 0.443 93 I N 0.033 120.601 120.570 -0.002 0.000 2.127 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 93 I C 1.891 178.014 176.117 0.009 0.000 1.075 93 I CA 1.689 62.995 61.300 0.010 0.000 1.334 93 I CB -0.602 37.398 38.000 -0.000 0.000 1.040 93 I HN 0.275 nan 8.210 nan 0.000 0.405 94 D N 0.650 121.048 120.400 -0.003 0.000 2.158 94 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 94 D C 1.938 178.236 176.300 -0.004 0.000 0.995 94 D CA 1.233 55.230 54.000 -0.005 0.000 0.846 94 D CB -0.266 40.527 40.800 -0.013 0.000 0.941 94 D HN 0.230 nan 8.370 nan 0.000 0.456 95 L N 0.433 121.652 121.223 -0.007 0.000 2.049 95 L HA -0.072 4.268 4.340 -0.000 0.000 0.203 95 L C 2.115 178.988 176.870 0.004 0.000 1.074 95 L CA 1.215 56.047 54.840 -0.013 0.000 0.749 95 L CB -0.261 41.778 42.059 -0.034 0.000 0.907 95 L HN 0.054 nan 8.230 nan 0.000 0.439 96 V N -2.654 117.282 119.914 0.036 0.000 3.590 96 V HA 0.611 4.731 4.120 -0.000 0.000 0.265 96 V C 0.863 177.019 176.094 0.102 0.000 1.239 96 V CA 0.191 62.543 62.300 0.087 0.000 1.117 96 V CB -0.943 31.000 31.823 0.201 0.000 0.818 96 V HN 0.658 nan 8.190 nan 0.000 0.451 97 G N 0.225 109.066 108.800 0.069 0.000 2.674 97 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 97 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 97 G C -0.453 174.478 174.900 0.053 0.000 1.195 97 G CA -0.150 44.981 45.100 0.053 0.000 0.776 97 G HN 0.693 nan 8.290 nan 0.000 0.654 98 L N 2.231 123.473 121.223 0.031 0.000 2.083 98 L HA 0.121 4.461 4.340 -0.000 0.000 0.209 98 L C 0.348 177.233 176.870 0.025 0.000 1.083 98 L CA 3.019 57.873 54.840 0.023 0.000 0.752 98 L CB -1.112 40.953 42.059 0.010 0.000 0.899 98 L HN 0.464 nan 8.230 nan 0.000 0.433 99 P HA -0.147 nan 4.420 nan 0.000 0.215 99 P C 1.634 178.942 177.300 0.014 0.000 1.157 99 P CA 2.110 65.218 63.100 0.012 0.000 0.868 99 P CB -0.221 31.486 31.700 0.012 0.000 0.788 100 A N -0.630 122.219 122.820 0.048 0.000 1.877 100 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 100 A C 2.368 179.999 177.584 0.079 0.000 1.186 100 A CA 1.827 53.895 52.037 0.051 0.000 0.620 100 A CB -1.700 17.407 19.000 0.178 0.000 0.822 100 A HN 0.034 nan 8.150 nan 0.000 0.443 101 V N 0.098 120.071 119.914 0.099 0.000 2.407 101 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 101 V C 2.640 178.789 176.094 0.093 0.000 1.055 101 V CA 2.152 64.515 62.300 0.105 0.000 1.049 101 V CB -0.804 31.045 31.823 0.042 0.000 0.662 101 V HN 0.639 nan 8.190 nan 0.000 0.455 102 R N -0.285 120.237 120.500 0.038 0.000 2.091 102 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 102 R C 2.403 178.691 176.300 -0.020 0.000 1.136 102 R CA 1.532 57.637 56.100 0.008 0.000 0.959 102 R CB -0.190 30.106 30.300 -0.007 0.000 0.856 102 R HN 0.493 nan 8.270 nan 0.000 0.437 103 Q N -0.274 119.488 119.800 -0.063 0.000 2.112 103 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 103 Q C 2.014 177.873 176.000 -0.236 0.000 0.987 103 Q CA 1.708 57.403 55.803 -0.180 0.000 0.858 103 Q CB -0.370 28.194 28.738 -0.291 0.000 0.905 103 Q HN 0.370 nan 8.270 nan 0.000 0.420 104 F N 0.485 120.330 119.950 -0.176 0.000 2.146 104 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 104 F C 2.458 178.192 175.800 -0.110 0.000 1.096 104 F CA 0.983 58.884 58.000 -0.165 0.000 1.275 104 F CB -0.540 38.342 39.000 -0.197 0.000 1.008 104 F HN 0.061 nan 8.300 nan 0.000 0.480 105 A N 0.140 123.011 122.820 0.086 0.000 1.902 105 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 105 A C 2.134 179.711 177.584 -0.012 0.000 1.181 105 A CA 1.431 53.484 52.037 0.026 0.000 0.623 105 A CB -1.117 17.891 19.000 0.013 0.000 0.818 105 A HN 0.398 nan 8.150 nan 0.000 0.443 106 L N 0.709 121.910 121.223 -0.036 0.000 2.376 106 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 106 L C 2.717 179.548 176.870 -0.063 0.000 1.133 106 L CA 1.106 55.915 54.840 -0.051 0.000 0.816 106 L CB -0.343 41.678 42.059 -0.063 0.000 0.933 106 L HN 0.597 nan 8.230 nan 0.000 0.449 107 S N -0.156 115.497 115.700 -0.079 0.000 2.481 107 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 107 S C 1.852 176.423 174.600 -0.048 0.000 0.996 107 S CA 0.469 58.616 58.200 -0.089 0.000 0.942 107 S CB -0.456 62.661 63.200 -0.137 0.000 0.768 107 S HN 0.422 nan 8.310 nan 0.000 0.520 108 L N 1.493 122.698 121.223 -0.030 0.000 2.187 108 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 108 L C 2.809 179.662 176.870 -0.027 0.000 1.100 108 L CA 1.059 55.886 54.840 -0.022 0.000 0.765 108 L CB -1.101 40.944 42.059 -0.022 0.000 0.904 108 L HN 0.323 nan 8.230 nan 0.000 0.437 109 S N 0.392 116.072 115.700 -0.033 0.000 2.393 109 S HA -0.208 4.261 4.470 -0.000 0.000 0.234 109 S C 1.164 175.747 174.600 -0.028 0.000 1.064 109 S CA 1.197 59.377 58.200 -0.032 0.000 1.088 109 S CB -0.563 62.615 63.200 -0.037 0.000 0.939 109 S HN 0.194 nan 8.310 nan 0.000 0.448 116 E N 0.886 121.055 120.200 -0.051 0.000 3.012 116 E HA 0.519 4.869 4.350 -0.000 0.000 0.228 116 E C -0.093 176.265 176.600 -0.404 0.000 1.184 116 E CA -0.113 56.243 56.400 -0.073 0.000 1.407 116 E CB 1.071 30.923 29.700 0.253 0.000 1.438 116 E HN 0.524 nan 8.360 nan 0.000 0.435 117 G N 0.342 108.690 108.800 -0.753 0.000 2.550 117 G HA2 0.165 4.125 3.960 -0.000 0.000 0.293 117 G HA3 0.165 4.125 3.960 -0.000 0.000 0.293 117 G C -0.173 174.590 174.900 -0.228 0.000 1.402 117 G CA -0.954 43.771 45.100 -0.624 0.000 0.784 117 G HN 0.101 nan 8.290 nan 0.000 0.482 118 R N -1.219 119.270 120.500 -0.017 0.000 2.148 118 R HA 0.020 4.360 4.340 -0.000 0.000 0.223 118 R C 1.291 177.690 176.300 0.165 0.000 1.088 118 R CA 0.830 56.970 56.100 0.068 0.000 0.985 118 R CB -0.205 30.124 30.300 0.047 0.000 0.880 118 R HN 0.349 nan 8.270 nan 0.000 0.451 119 C N 2.465 121.951 119.300 0.310 0.000 2.573 119 C HA 0.037 4.497 4.460 -0.000 0.000 0.369 119 C C 1.868 177.056 174.990 0.330 0.000 1.205 119 C CA -0.486 58.714 59.018 0.303 0.000 1.535 119 C CB -0.885 27.014 27.740 0.264 0.000 2.159 119 C HN 0.553 nan 8.230 nan 0.000 0.558 120 E N 3.658 123.981 120.200 0.204 0.000 2.065 120 E HA -0.225 4.125 4.350 -0.000 0.000 0.201 120 E C 1.998 178.688 176.600 0.151 0.000 1.016 120 E CA 1.915 58.411 56.400 0.159 0.000 0.818 120 E CB 0.042 29.802 29.700 0.100 0.000 0.749 120 E HN 0.911 nan 8.360 nan 0.000 0.453 121 A N -0.074 122.818 122.820 0.119 0.000 2.206 121 A HA 0.022 4.341 4.320 -0.000 0.000 0.211 121 A C 0.569 178.195 177.584 0.069 0.000 1.158 121 A CA -0.159 51.917 52.037 0.064 0.000 0.761 121 A CB -0.251 18.755 19.000 0.010 0.000 0.801 121 A HN 0.328 nan 8.150 nan 0.000 0.473 122 F N 1.207 121.118 119.950 -0.066 0.000 2.438 122 F HA 0.328 4.855 4.527 -0.000 0.000 0.356 122 F C 0.057 175.736 175.800 -0.201 0.000 1.099 122 F CA -1.560 56.305 58.000 -0.225 0.000 1.185 122 F CB 0.650 39.382 39.000 -0.447 0.000 1.115 122 F HN 0.039 nan 8.300 nan 0.000 0.526 123 D N 5.838 125.788 120.400 -0.750 0.000 2.470 123 D HA -0.006 4.634 4.640 -0.000 0.000 0.226 123 D C 0.643 176.537 176.300 -0.676 0.000 1.196 123 D CA 0.276 53.975 54.000 -0.502 0.000 0.979 123 D CB -0.088 40.490 40.800 -0.370 0.000 1.059 123 D HN 0.549 nan 8.370 nan 0.000 0.515 124 Y N 2.026 122.085 120.300 -0.402 0.000 2.200 124 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 124 Y C 2.482 178.219 175.900 -0.271 0.000 1.137 124 Y CA 1.341 59.163 58.100 -0.462 0.000 1.163 124 Y CB -0.369 37.880 38.460 -0.350 0.000 0.988 124 Y HN 0.500 nan 8.280 nan 0.000 0.518 125 A N 0.191 123.114 122.820 0.170 0.000 1.908 125 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 125 A C 2.442 180.094 177.584 0.112 0.000 1.181 125 A CA 2.029 54.220 52.037 0.258 0.000 0.627 125 A CB -1.285 17.826 19.000 0.185 0.000 0.818 125 A HN 0.423 nan 8.150 nan 0.000 0.445 126 A N -1.454 121.343 122.820 -0.038 0.000 1.902 126 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 126 A C 2.151 179.667 177.584 -0.112 0.000 1.181 126 A CA 1.674 53.658 52.037 -0.087 0.000 0.623 126 A CB -0.856 18.052 19.000 -0.155 0.000 0.818 126 A HN 0.809 nan 8.150 nan 0.000 0.443 127 Y N -0.839 119.257 120.300 -0.339 0.000 2.128 127 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 127 Y C 2.206 178.040 175.900 -0.109 0.000 1.154 127 Y CA 1.876 59.786 58.100 -0.318 0.000 1.149 127 Y CB -0.319 37.845 38.460 -0.493 0.000 0.976 127 Y HN 0.443 nan 8.280 nan 0.000 0.505 128 W N 1.046 122.310 121.300 -0.061 0.000 2.418 128 W HA -0.144 4.516 4.660 0.001 0.000 0.292 128 W C 2.577 179.010 176.519 -0.142 0.000 1.213 128 W CA 1.547 58.818 57.345 -0.124 0.000 1.283 128 W CB -1.070 28.448 29.460 0.096 0.000 1.119 128 W HN 0.315 nan 8.180 nan 0.000 0.542 129 Q N 1.150 121.023 119.800 0.121 0.000 2.046 129 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 129 Q C 2.278 178.261 176.000 -0.029 0.000 0.975 129 Q CA 2.007 57.842 55.803 0.052 0.000 0.836 129 Q CB -0.279 28.487 28.738 0.046 0.000 0.896 129 Q HN 0.159 nan 8.270 nan 0.000 0.428 130 K N -0.363 119.983 120.400 -0.091 0.000 2.097 130 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 130 K C 2.109 178.614 176.600 -0.159 0.000 1.050 130 K CA 1.501 57.718 56.287 -0.117 0.000 0.938 130 K CB -0.019 32.403 32.500 -0.129 0.000 0.718 130 K HN 0.081 nan 8.250 nan 0.000 0.442 131 S N 1.018 116.564 115.700 -0.258 0.000 2.368 131 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 131 S C 1.676 176.171 174.600 -0.175 0.000 1.030 131 S CA 1.182 59.225 58.200 -0.262 0.000 0.999 131 S CB -0.286 62.660 63.200 -0.423 0.000 0.844 131 S HN 0.301 nan 8.310 nan 0.000 0.459 132 L N 1.939 123.098 121.223 -0.106 0.000 2.027 132 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 132 L C 2.351 179.163 176.870 -0.097 0.000 1.074 132 L CA 1.899 56.692 54.840 -0.078 0.000 0.745 132 L CB -1.146 40.929 42.059 0.027 0.000 0.898 132 L HN 0.232 nan 8.230 nan 0.000 0.433 133 A N -0.352 122.432 122.820 -0.060 0.000 1.908 133 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 133 A C 2.561 180.105 177.584 -0.067 0.000 1.181 133 A CA 1.950 53.965 52.037 -0.038 0.000 0.627 133 A CB -0.684 18.303 19.000 -0.022 0.000 0.818 133 A HN 0.516 nan 8.150 nan 0.000 0.445 134 R N -0.509 119.930 120.500 -0.102 0.000 2.073 134 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 134 R C 2.361 178.561 176.300 -0.167 0.000 1.134 134 R CA 1.403 57.438 56.100 -0.108 0.000 0.952 134 R CB -0.437 29.798 30.300 -0.109 0.000 0.850 134 R HN 0.441 nan 8.270 nan 0.000 0.433 135 A N 0.289 122.919 122.820 -0.318 0.000 1.892 135 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 135 A C 2.269 179.589 177.584 -0.440 0.000 1.188 135 A CA 1.858 53.506 52.037 -0.650 0.000 0.631 135 A CB -0.707 17.451 19.000 -1.403 0.000 0.822 135 A HN 0.245 nan 8.150 nan 0.000 0.447 136 V N -0.322 119.471 119.914 -0.202 0.000 2.358 136 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 136 V C 3.062 179.200 176.094 0.073 0.000 1.047 136 V CA 1.922 64.274 62.300 0.086 0.000 1.035 136 V CB -1.211 30.679 31.823 0.112 0.000 0.658 136 V HN 0.639 nan 8.190 nan 0.000 0.452 137 A N -0.250 122.580 122.820 0.018 0.000 1.902 137 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 137 A C 2.157 179.769 177.584 0.046 0.000 1.181 137 A CA 2.136 54.190 52.037 0.030 0.000 0.623 137 A CB -0.586 18.420 19.000 0.012 0.000 0.818 137 A HN 0.444 nan 8.150 nan 0.000 0.443 138 L N -0.201 121.041 121.223 0.032 0.000 2.093 138 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 138 L C 2.529 179.478 176.870 0.132 0.000 1.085 138 L CA 2.577 57.462 54.840 0.075 0.000 0.755 138 L CB -0.806 41.289 42.059 0.060 0.000 0.904 138 L HN 0.627 nan 8.230 nan 0.000 0.435 139 Q N -1.105 118.791 119.800 0.160 0.000 2.061 139 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 139 Q C 2.175 178.262 176.000 0.145 0.000 0.984 139 Q CA 2.405 58.335 55.803 0.211 0.000 0.846 139 Q CB -0.141 28.798 28.738 0.335 0.000 0.902 139 Q HN 0.558 nan 8.270 nan 0.000 0.421 140 S N 0.373 116.145 115.700 0.119 0.000 2.353 140 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 140 S C 1.864 176.506 174.600 0.072 0.000 1.035 140 S CA 1.436 59.686 58.200 0.084 0.000 1.025 140 S CB -0.365 62.876 63.200 0.068 0.000 0.902 140 S HN 0.391 nan 8.310 nan 0.000 0.440 141 I N 1.593 122.206 120.570 0.072 0.000 2.091 141 I HA -0.261 3.909 4.170 -0.000 0.000 0.239 141 I C 2.852 179.014 176.117 0.075 0.000 1.061 141 I CA 1.773 63.112 61.300 0.066 0.000 1.317 141 I CB -0.966 37.074 38.000 0.067 0.000 1.031 141 I HN 0.444 nan 8.210 nan 0.000 0.401 142 T N -0.906 113.709 114.554 0.101 0.000 2.962 142 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 142 T C 1.875 176.613 174.700 0.063 0.000 1.088 142 T CA 0.823 62.977 62.100 0.091 0.000 1.127 142 T CB -0.418 68.519 68.868 0.116 0.000 0.883 142 T HN 0.368 nan 8.240 nan 0.000 0.493 143 A N 2.247 125.107 122.820 0.068 0.000 2.070 143 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 143 A C 2.292 179.899 177.584 0.038 0.000 1.159 143 A CA 1.299 53.368 52.037 0.053 0.000 0.656 143 A CB -0.599 18.436 19.000 0.058 0.000 0.800 143 A HN 0.838 nan 8.150 nan 0.000 0.453 144 Q N -1.537 118.286 119.800 0.038 0.000 2.220 144 Q HA 0.626 4.966 4.340 -0.000 0.000 0.205 144 Q C 0.361 176.376 176.000 0.024 0.000 0.865 144 Q CA 0.309 56.128 55.803 0.028 0.000 0.960 144 Q CB 0.070 28.823 28.738 0.026 0.000 1.097 144 Q HN 0.461 nan 8.270 nan 0.000 0.493 145 A N 0.370 123.205 122.820 0.026 0.000 2.470 145 A HA 0.718 5.038 4.320 -0.000 0.000 0.271 145 A C -0.208 177.381 177.584 0.008 0.000 1.269 145 A CA -0.713 51.335 52.037 0.019 0.000 0.828 145 A CB 1.555 20.571 19.000 0.027 0.000 1.374 145 A HN 0.079 nan 8.150 nan 0.000 0.454 146 S N -0.290 115.409 115.700 -0.001 0.000 2.902 146 S HA 0.168 4.638 4.470 -0.000 0.000 0.250 146 S C 0.888 175.467 174.600 -0.035 0.000 1.046 146 S CA 0.317 58.509 58.200 -0.013 0.000 1.069 146 S CB 0.040 63.236 63.200 -0.007 0.000 0.967 146 S HN 0.935 nan 8.310 nan 0.000 0.530 147 T N -0.219 114.300 114.554 -0.058 0.000 2.818 147 T HA 0.253 4.603 4.350 -0.000 0.000 0.246 147 T C 0.891 175.470 174.700 -0.202 0.000 1.036 147 T CA 0.822 62.849 62.100 -0.122 0.000 1.160 147 T CB -0.512 68.278 68.868 -0.131 0.000 0.869 147 T HN 0.321 nan 8.240 nan 0.000 0.419 148 V N -1.272 118.492 119.914 -0.250 0.000 3.126 148 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 148 V C -0.271 175.780 176.094 -0.070 0.000 1.138 148 V CA -1.732 60.425 62.300 -0.239 0.000 1.034 148 V CB 1.197 32.686 31.823 -0.557 0.000 1.075 148 V HN 0.638 nan 8.190 nan 0.000 0.442 149 A N 2.214 125.040 122.820 0.009 0.000 2.492 149 A HA 0.568 4.888 4.320 -0.000 0.000 0.254 149 A C -1.431 176.203 177.584 0.084 0.000 1.091 149 A CA -0.849 51.216 52.037 0.046 0.000 0.768 149 A CB -0.142 18.893 19.000 0.058 0.000 1.028 149 A HN 0.835 nan 8.150 nan 0.000 0.498 150 P HA -0.207 nan 4.420 nan 0.000 0.216 150 P C 1.339 178.746 177.300 0.178 0.000 1.150 150 P CA 1.771 64.948 63.100 0.129 0.000 0.837 150 P CB 0.088 31.849 31.700 0.101 0.000 0.786 151 K N 0.252 120.726 120.400 0.124 0.000 2.147 151 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 151 K C 1.705 178.426 176.600 0.201 0.000 1.049 151 K CA 1.475 57.831 56.287 0.116 0.000 0.936 151 K CB -0.670 31.849 32.500 0.032 0.000 0.722 151 K HN 0.147 nan 8.250 nan 0.000 0.446 152 E N 0.867 121.189 120.200 0.202 0.000 2.112 152 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 152 E C 2.177 179.019 176.600 0.404 0.000 0.979 152 E CA 0.768 57.330 56.400 0.270 0.000 0.814 152 E CB -0.071 29.759 29.700 0.217 0.000 0.762 152 E HN 0.498 nan 8.360 nan 0.000 0.460 153 A N 1.262 124.302 122.820 0.367 0.000 1.898 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 153 A C 1.962 179.764 177.584 0.364 0.000 1.181 153 A CA 0.947 53.233 52.037 0.416 0.000 0.620 153 A CB -0.726 18.477 19.000 0.337 0.000 0.819 153 A HN 0.328 nan 8.150 nan 0.000 0.442 154 F N 1.664 121.728 119.950 0.189 0.000 2.065 154 F HA -0.223 4.305 4.527 0.000 0.000 0.298 154 F C 2.430 178.326 175.800 0.160 0.000 1.112 154 F CA 2.492 60.579 58.000 0.146 0.000 1.212 154 F CB -0.811 38.256 39.000 0.112 0.000 0.975 154 F HN 0.219 nan 8.300 nan 0.000 0.476 155 T N 1.353 116.239 114.554 0.553 0.000 2.708 155 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 155 T C 1.847 176.713 174.700 0.277 0.000 1.037 155 T CA 1.538 63.912 62.100 0.456 0.000 1.146 155 T CB -0.685 68.469 68.868 0.477 0.000 0.865 155 T HN 0.254 nan 8.240 nan 0.000 0.435 156 L N 1.506 122.891 121.223 0.270 0.000 2.083 156 L HA 0.106 4.446 4.340 -0.000 0.000 0.209 156 L C 2.523 179.399 176.870 0.010 0.000 1.083 156 L CA 1.905 56.793 54.840 0.079 0.000 0.752 156 L CB -1.243 40.943 42.059 0.211 0.000 0.899 156 L HN 0.291 nan 8.230 nan 0.000 0.433 157 G N -0.525 108.278 108.800 0.006 0.000 2.421 157 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 157 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 157 G C 1.605 176.425 174.900 -0.132 0.000 1.171 157 G CA 0.905 45.950 45.100 -0.090 0.000 0.775 157 G HN 0.414 nan 8.290 nan 0.000 0.543 158 L N -0.268 120.846 121.223 -0.182 0.000 2.043 158 L HA -0.016 4.323 4.340 -0.000 0.000 0.212 158 L C 2.125 179.004 176.870 0.016 0.000 1.075 158 L CA 1.497 56.264 54.840 -0.121 0.000 0.752 158 L CB -0.177 41.857 42.059 -0.042 0.000 0.891 158 L HN 0.128 nan 8.230 nan 0.000 0.432 159 L N -0.850 120.411 121.223 0.063 0.000 2.607 159 L HA 0.283 4.622 4.340 -0.000 0.000 0.228 159 L C 2.374 179.274 176.870 0.049 0.000 1.123 159 L CA 0.955 55.872 54.840 0.128 0.000 0.890 159 L CB -1.410 40.755 42.059 0.177 0.000 1.103 159 L HN 0.270 nan 8.230 nan 0.000 0.468 160 A N 0.630 123.446 122.820 -0.006 0.000 2.084 160 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 160 A C 1.042 178.631 177.584 0.009 0.000 1.161 160 A CA 2.028 54.044 52.037 -0.034 0.000 0.653 160 A CB -0.496 18.471 19.000 -0.055 0.000 0.802 160 A HN 0.542 nan 8.150 nan 0.000 0.457 161 D N -2.372 118.073 120.400 0.075 0.000 2.837 161 D HA 0.146 4.786 4.640 -0.000 0.000 0.340 161 D C 0.518 176.924 176.300 0.176 0.000 1.451 161 D CA 0.061 54.128 54.000 0.112 0.000 0.798 161 D CB -0.670 40.189 40.800 0.099 0.000 1.169 161 D HN -0.002 nan 8.370 nan 0.000 0.449 162 V N 0.784 120.798 119.914 0.166 0.000 2.688 162 V HA -0.066 4.054 4.120 -0.000 0.000 0.256 162 V C 2.124 178.224 176.094 0.008 0.000 1.084 162 V CA 2.408 64.816 62.300 0.179 0.000 1.103 162 V CB -0.496 31.470 31.823 0.238 0.000 0.688 162 V HN 0.475 nan 8.190 nan 0.000 0.480 163 G N -0.264 108.522 108.800 -0.023 0.000 2.462 163 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 163 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 163 G C 1.663 176.483 174.900 -0.133 0.000 1.121 163 G CA 0.843 45.908 45.100 -0.059 0.000 0.758 163 G HN 0.525 nan 8.290 nan 0.000 0.559 164 R N -0.498 119.909 120.500 -0.156 0.000 2.062 164 R HA 0.139 4.479 4.340 -0.000 0.000 0.231 164 R C 2.495 178.363 176.300 -0.719 0.000 1.136 164 R CA 0.719 56.623 56.100 -0.328 0.000 0.948 164 R CB -0.645 29.560 30.300 -0.159 0.000 0.845 164 R HN 0.267 nan 8.270 nan 0.000 0.430 165 L N 0.697 121.478 121.223 -0.737 0.000 2.043 165 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 165 L C 2.434 179.018 176.870 -0.478 0.000 1.075 165 L CA 1.834 56.206 54.840 -0.780 0.000 0.752 165 L CB -0.603 41.137 42.059 -0.532 0.000 0.891 165 L HN 0.278 nan 8.230 nan 0.000 0.432 166 A N -0.344 122.299 122.820 -0.295 0.000 1.902 166 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 166 A C 2.173 179.600 177.584 -0.262 0.000 1.181 166 A CA 1.368 53.306 52.037 -0.166 0.000 0.623 166 A CB -0.582 18.385 19.000 -0.055 0.000 0.818 166 A HN 0.461 nan 8.150 nan 0.000 0.443 167 L N -0.930 120.005 121.223 -0.479 0.000 2.056 167 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 167 L C 3.108 179.519 176.870 -0.765 0.000 1.078 167 L CA 0.997 55.380 54.840 -0.760 0.000 0.749 167 L CB -0.532 40.742 42.059 -1.308 0.000 0.901 167 L HN 0.446 nan 8.230 nan 0.000 0.433 168 A N -0.480 121.868 122.820 -0.786 0.000 1.933 168 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 168 A C 2.329 179.787 177.584 -0.211 0.000 1.175 168 A CA 2.316 54.084 52.037 -0.449 0.000 0.628 168 A CB -0.780 17.646 19.000 -0.956 0.000 0.814 168 A HN 0.396 nan 8.150 nan 0.000 0.444 169 T N -0.050 114.367 114.554 -0.227 0.000 2.812 169 T HA 0.113 4.463 4.350 -0.000 0.000 0.264 169 T C 2.261 176.856 174.700 -0.175 0.000 1.042 169 T CA 1.335 63.375 62.100 -0.100 0.000 1.140 169 T CB -0.366 68.471 68.868 -0.051 0.000 0.870 169 T HN 0.563 nan 8.240 nan 0.000 0.445 170 A N 0.615 123.265 122.820 -0.283 0.000 1.873 170 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 170 A C 0.748 177.819 177.584 -0.855 0.000 1.186 170 A CA 0.665 52.370 52.037 -0.553 0.000 0.616 170 A CB -0.510 18.178 19.000 -0.519 0.000 0.823 170 A HN 0.681 nan 8.150 nan 0.000 0.442 171 W N -1.013 120.101 121.300 -0.310 0.000 1.759 171 W HA 0.415 5.075 4.660 -0.000 0.000 0.291 171 W C -2.246 174.252 176.519 -0.035 0.000 0.855 171 W CA -1.754 55.477 57.345 -0.189 0.000 2.167 171 W CB 0.531 29.854 29.460 -0.228 0.000 2.351 171 W HN 0.202 nan 8.180 nan 0.000 0.423 172 P HA -0.243 nan 4.420 nan 0.000 0.216 172 P C 1.537 178.952 177.300 0.190 0.000 1.153 172 P CA 1.995 65.183 63.100 0.146 0.000 0.858 172 P CB 0.481 32.241 31.700 0.099 0.000 0.789 173 E N -0.459 119.850 120.200 0.181 0.000 2.076 173 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 173 E C 2.011 178.716 176.600 0.174 0.000 0.979 173 E CA 0.826 57.318 56.400 0.153 0.000 0.807 173 E CB -0.570 29.203 29.700 0.121 0.000 0.761 173 E HN 0.365 nan 8.360 nan 0.000 0.454 174 E N 0.226 120.575 120.200 0.248 0.000 2.077 174 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 174 E C 1.977 178.778 176.600 0.334 0.000 0.989 174 E CA 0.727 57.267 56.400 0.233 0.000 0.800 174 E CB -0.242 29.603 29.700 0.241 0.000 0.746 174 E HN 0.251 nan 8.360 nan 0.000 0.452 175 Y N 1.629 122.091 120.300 0.270 0.000 2.314 175 Y HA -0.107 4.443 4.550 -0.000 0.000 0.293 175 Y C 2.515 178.487 175.900 0.121 0.000 1.129 175 Y CA 0.880 59.110 58.100 0.217 0.000 1.201 175 Y CB -0.182 38.317 38.460 0.065 0.000 0.999 175 Y HN -0.099 nan 8.280 nan 0.000 0.541 176 S N 0.088 115.857 115.700 0.114 0.000 2.370 176 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 176 S C 1.832 176.421 174.600 -0.018 0.000 1.033 176 S CA 1.611 59.824 58.200 0.021 0.000 1.011 176 S CB -0.247 62.993 63.200 0.067 0.000 0.852 176 S HN 0.574 nan 8.310 nan 0.000 0.457 177 E N 0.222 120.431 120.200 0.014 0.000 2.049 177 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 177 E C 2.357 178.928 176.600 -0.048 0.000 1.007 177 E CA 1.586 57.978 56.400 -0.013 0.000 0.809 177 E CB -0.363 29.331 29.700 -0.009 0.000 0.749 177 E HN 0.507 nan 8.360 nan 0.000 0.450 178 C N 0.867 120.137 119.300 -0.050 0.000 2.413 178 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 178 C C 2.667 177.568 174.990 -0.148 0.000 1.236 178 C CA 0.508 59.480 59.018 -0.077 0.000 1.735 178 C CB -1.029 26.714 27.740 0.005 0.000 2.031 178 C HN 0.392 nan 8.230 nan 0.000 0.474 179 L N 0.109 121.173 121.223 -0.264 0.000 2.131 179 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 179 L C 2.831 179.631 176.870 -0.118 0.000 1.092 179 L CA 1.443 56.140 54.840 -0.238 0.000 0.759 179 L CB -0.583 41.302 42.059 -0.290 0.000 0.903 179 L HN 0.383 nan 8.230 nan 0.000 0.435 180 R N 0.485 120.933 120.500 -0.086 0.000 2.148 180 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 180 R C 2.025 178.297 176.300 -0.045 0.000 1.088 180 R CA 1.065 57.133 56.100 -0.053 0.000 0.985 180 R CB -0.011 30.267 30.300 -0.036 0.000 0.880 180 R HN 0.461 nan 8.270 nan 0.000 0.451 181 K N -0.833 119.538 120.400 -0.049 0.000 2.354 181 K HA 0.352 4.672 4.320 -0.000 0.000 0.194 181 K C 0.194 176.773 176.600 -0.034 0.000 1.038 181 K CA 0.226 56.490 56.287 -0.038 0.000 1.052 181 K CB 1.032 33.509 32.500 -0.037 0.000 0.861 181 K HN 0.002 nan 8.250 nan 0.000 0.535 182 A N 1.691 124.488 122.820 -0.038 0.000 2.609 182 A HA 0.571 4.891 4.320 -0.000 0.000 0.291 182 A C -1.987 175.587 177.584 -0.017 0.000 1.096 182 A CA -0.694 51.329 52.037 -0.022 0.000 0.684 182 A CB 1.507 20.499 19.000 -0.013 0.000 1.282 182 A HN 0.343 nan 8.150 nan 0.000 0.412 183 D N -1.338 119.063 120.400 0.001 0.000 2.664 183 D HA 0.667 5.307 4.640 -0.000 0.000 0.292 183 D C 0.704 177.026 176.300 0.036 0.000 1.214 183 D CA 0.289 54.299 54.000 0.017 0.000 0.932 183 D CB 0.256 41.054 40.800 -0.002 0.000 1.420 183 D HN 1.872 nan 8.370 nan 0.000 0.471 184 G N 0.324 109.157 108.800 0.054 0.000 2.627 184 G HA2 -0.409 3.550 3.960 -0.000 0.000 0.312 184 G HA3 -0.409 3.550 3.960 -0.000 0.000 0.312 184 G C 0.829 175.763 174.900 0.057 0.000 1.299 184 G CA 0.949 46.083 45.100 0.057 0.000 0.989 184 G HN 0.713 nan 8.290 nan 0.000 0.547 185 E N 0.392 120.610 120.200 0.030 0.000 2.110 185 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 185 E C 3.004 179.610 176.600 0.011 0.000 0.988 185 E CA 1.311 57.720 56.400 0.015 0.000 0.804 185 E CB -0.279 29.424 29.700 0.007 0.000 0.745 185 E HN 0.672 nan 8.360 nan 0.000 0.458 186 A N 1.079 123.907 122.820 0.012 0.000 1.930 186 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 186 A C 2.142 179.735 177.584 0.014 0.000 1.175 186 A CA 0.931 52.971 52.037 0.005 0.000 0.627 186 A CB -0.457 18.542 19.000 -0.001 0.000 0.815 186 A HN 0.233 nan 8.150 nan 0.000 0.443 187 L N 0.018 121.262 121.223 0.036 0.000 2.046 187 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 187 L C 2.121 179.039 176.870 0.081 0.000 1.077 187 L CA 1.640 56.522 54.840 0.069 0.000 0.747 187 L CB -0.418 41.707 42.059 0.110 0.000 0.896 187 L HN 0.336 nan 8.230 nan 0.000 0.432 188 I N 0.248 120.841 120.570 0.038 0.000 2.151 188 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 188 I C 2.686 178.798 176.117 -0.008 0.000 1.080 188 I CA 1.628 62.908 61.300 -0.035 0.000 1.339 188 I CB -1.874 36.078 38.000 -0.080 0.000 1.039 188 I HN 0.392 nan 8.210 nan 0.000 0.409 189 A N 0.432 123.249 122.820 -0.006 0.000 1.933 189 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 189 A C 2.296 179.871 177.584 -0.016 0.000 1.175 189 A CA 1.427 53.457 52.037 -0.013 0.000 0.628 189 A CB -0.794 18.197 19.000 -0.015 0.000 0.814 189 A HN 0.375 nan 8.150 nan 0.000 0.444 190 L N 0.025 121.245 121.223 -0.005 0.000 2.109 190 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 190 L C 2.130 178.979 176.870 -0.035 0.000 1.086 190 L CA 2.103 56.925 54.840 -0.030 0.000 0.760 190 L CB -0.770 41.279 42.059 -0.017 0.000 0.910 190 L HN 0.518 nan 8.230 nan 0.000 0.437 191 E N -0.722 119.527 120.200 0.082 0.000 2.051 191 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 191 E C 2.266 178.934 176.600 0.112 0.000 0.991 191 E CA 1.306 57.842 56.400 0.228 0.000 0.799 191 E CB -0.149 29.747 29.700 0.327 0.000 0.748 191 E HN 0.436 nan 8.360 nan 0.000 0.449 192 R N 0.710 121.240 120.500 0.050 0.000 2.105 192 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 192 R C 2.354 178.630 176.300 -0.040 0.000 1.135 192 R CA 1.445 57.559 56.100 0.023 0.000 0.967 192 R CB -0.171 30.132 30.300 0.004 0.000 0.861 192 R HN 0.234 nan 8.270 nan 0.000 0.442 193 E N 0.251 120.395 120.200 -0.093 0.000 2.047 193 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 193 E C 1.996 178.443 176.600 -0.256 0.000 0.987 193 E CA 0.963 57.278 56.400 -0.142 0.000 0.799 193 E CB 0.241 29.861 29.700 -0.135 0.000 0.752 193 E HN 0.142 nan 8.360 nan 0.000 0.449 194 R N -0.641 119.585 120.500 -0.455 0.000 2.093 194 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 194 R C 1.516 177.287 176.300 -0.882 0.000 1.101 194 R CA 0.994 56.582 56.100 -0.854 0.000 0.979 194 R CB -0.156 29.276 30.300 -1.448 0.000 0.877 194 R HN 0.275 nan 8.270 nan 0.000 0.441 195 F N -1.114 118.713 119.950 -0.204 0.000 2.746 195 F HA 0.432 4.959 4.527 0.000 0.000 0.320 195 F C 0.923 176.752 175.800 0.048 0.000 1.097 195 F CA -0.346 57.537 58.000 -0.195 0.000 1.195 195 F CB 0.008 38.891 39.000 -0.194 0.000 1.056 195 F HN -0.038 nan 8.300 nan 0.000 0.562 196 A N 0.874 123.776 122.820 0.138 0.000 2.799 196 A HA -0.174 4.146 4.320 -0.000 0.000 0.287 196 A C 0.615 178.299 177.584 0.166 0.000 1.484 196 A CA 1.616 53.730 52.037 0.129 0.000 0.813 196 A CB -2.053 17.023 19.000 0.128 0.000 1.009 196 A HN 0.471 nan 8.150 nan 0.000 0.545 197 T N -1.807 112.872 114.554 0.209 0.000 2.749 197 T HA 0.553 4.903 4.350 -0.000 0.000 0.310 197 T C -1.574 173.212 174.700 0.143 0.000 1.496 197 T CA 0.454 62.645 62.100 0.152 0.000 1.006 197 T CB 1.317 70.289 68.868 0.174 0.000 1.457 197 T HN 1.153 nan 8.240 nan 0.000 0.497 198 D N -1.102 119.327 120.400 0.050 0.000 2.531 198 D HA 0.407 5.047 4.640 -0.000 0.000 0.244 198 D C 0.929 177.196 176.300 -0.054 0.000 1.090 198 D CA -0.489 53.503 54.000 -0.013 0.000 0.989 198 D CB 0.425 41.153 40.800 -0.121 0.000 1.433 198 D HN 0.745 nan 8.370 nan 0.000 0.492 199 H N -1.450 117.641 119.070 0.035 0.000 2.456 199 H HA 0.012 4.568 4.556 0.000 0.000 0.296 199 H C 0.473 175.788 175.328 -0.021 0.000 1.079 199 H CA 1.479 57.516 56.048 -0.018 0.000 1.322 199 H CB -0.300 29.465 29.762 0.006 0.000 1.388 199 H HN 0.296 nan 8.280 nan 0.000 0.538 200 D N 0.677 121.054 120.400 -0.039 0.000 2.137 200 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 200 D C 2.079 178.359 176.300 -0.034 0.000 0.970 200 D CA 1.147 55.158 54.000 0.018 0.000 0.837 200 D CB -0.185 40.599 40.800 -0.025 0.000 0.981 200 D HN 0.639 nan 8.370 nan 0.000 0.475 201 E N 0.817 120.981 120.200 -0.060 0.000 2.051 201 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 201 E C 2.313 178.871 176.600 -0.071 0.000 0.991 201 E CA 0.440 56.805 56.400 -0.058 0.000 0.799 201 E CB -0.109 29.561 29.700 -0.049 0.000 0.748 201 E HN 0.174 nan 8.360 nan 0.000 0.449 202 L N 0.706 121.895 121.223 -0.056 0.000 2.042 202 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 202 L C 2.449 179.239 176.870 -0.134 0.000 1.076 202 L CA 1.780 56.570 54.840 -0.084 0.000 0.749 202 L CB -0.522 41.513 42.059 -0.039 0.000 0.893 202 L HN 0.272 nan 8.230 nan 0.000 0.432 203 T N -0.194 114.302 114.554 -0.097 0.000 2.635 203 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 203 T C 1.158 175.743 174.700 -0.192 0.000 1.040 203 T CA 0.891 62.910 62.100 -0.136 0.000 1.156 203 T CB -0.217 68.617 68.868 -0.056 0.000 0.863 203 T HN 0.357 nan 8.240 nan 0.000 0.430 207 L N -0.117 120.751 121.223 -0.591 0.000 2.083 207 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 207 L C 2.080 178.971 176.870 0.035 0.000 1.083 207 L CA 1.980 56.690 54.840 -0.218 0.000 0.752 207 L CB -0.674 41.248 42.059 -0.228 0.000 0.899 207 L HN 0.334 nan 8.230 nan 0.000 0.433 208 T N -1.195 113.321 114.554 -0.063 0.000 2.737 208 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 208 T C 1.506 176.218 174.700 0.019 0.000 1.038 208 T CA 1.709 63.818 62.100 0.014 0.000 1.144 208 T CB -0.243 68.611 68.868 -0.024 0.000 0.866 208 T HN 0.320 nan 8.240 nan 0.000 0.434 209 D N -0.199 120.161 120.400 -0.066 0.000 2.182 209 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 209 D C 1.119 177.576 176.300 0.262 0.000 0.986 209 D CA 0.830 54.856 54.000 0.044 0.000 0.847 209 D CB -0.034 40.774 40.800 0.013 0.000 0.942 209 D HN 0.434 nan 8.370 nan 0.000 0.467 210 W N -0.320 121.027 121.300 0.077 0.000 3.256 210 W HA 0.442 5.102 4.660 0.000 0.000 0.269 210 W C 1.636 178.148 176.519 -0.013 0.000 1.310 210 W CA 0.698 58.081 57.345 0.064 0.000 1.673 210 W CB -0.301 29.242 29.460 0.138 0.000 1.115 210 W HN 0.200 nan 8.180 nan 0.000 0.686 211 G N -1.262 107.644 108.800 0.177 0.000 2.229 211 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.189 211 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.189 211 G C -0.033 174.809 174.900 -0.098 0.000 1.000 211 G CA -0.859 44.232 45.100 -0.014 0.000 0.663 211 G HN 0.007 nan 8.290 nan 0.000 0.493 212 F N 3.713 123.660 119.950 -0.005 0.000 2.538 212 F HA 0.418 4.945 4.527 -0.000 0.000 0.371 212 F C -0.683 175.096 175.800 -0.036 0.000 1.087 212 F CA -1.186 56.767 58.000 -0.078 0.000 1.250 212 F CB 0.644 39.623 39.000 -0.035 0.000 1.110 212 F HN -0.050 nan 8.300 nan 0.000 0.570 213 P HA 0.007 nan 4.420 nan 0.000 0.274 213 P C 0.131 177.570 177.300 0.232 0.000 1.237 213 P CA -0.390 62.793 63.100 0.138 0.000 0.793 213 P CB 0.813 32.582 31.700 0.115 0.000 0.977 214 Q N 0.626 120.527 119.800 0.168 0.000 2.181 214 Q HA -0.136 4.204 4.340 -0.000 0.000 0.205 214 Q C 1.659 177.776 176.000 0.195 0.000 0.980 214 Q CA 2.113 58.008 55.803 0.153 0.000 0.862 214 Q CB -0.333 28.461 28.738 0.094 0.000 0.905 214 Q HN 0.374 nan 8.270 nan 0.000 0.429 215 V N -1.779 118.280 119.914 0.243 0.000 2.392 215 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 215 V C 1.883 178.122 176.094 0.243 0.000 1.059 215 V CA 1.673 64.100 62.300 0.212 0.000 1.051 215 V CB -1.187 30.745 31.823 0.182 0.000 0.658 215 V HN 0.178 nan 8.190 nan 0.000 0.455 216 F N 0.528 120.590 119.950 0.186 0.000 2.146 216 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 216 F C 2.151 178.002 175.800 0.084 0.000 1.096 216 F CA 1.554 59.691 58.000 0.229 0.000 1.275 216 F CB -0.765 38.417 39.000 0.305 0.000 1.008 216 F HN 0.095 nan 8.300 nan 0.000 0.480 217 I N 0.122 120.832 120.570 0.234 0.000 2.226 217 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 217 I C 1.948 178.089 176.117 0.039 0.000 1.100 217 I CA 1.446 62.794 61.300 0.080 0.000 1.374 217 I CB -0.659 37.376 38.000 0.058 0.000 1.057 217 I HN 0.011 nan 8.210 nan 0.000 0.413 218 D N 0.533 120.969 120.400 0.061 0.000 2.144 218 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 218 D C 2.321 178.616 176.300 -0.007 0.000 0.978 218 D CA 1.518 55.534 54.000 0.026 0.000 0.833 218 D CB -0.306 40.517 40.800 0.039 0.000 0.961 218 D HN 0.354 nan 8.370 nan 0.000 0.470 219 A N 0.654 123.467 122.820 -0.012 0.000 1.898 219 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 219 A C 2.127 179.604 177.584 -0.178 0.000 1.181 219 A CA 0.939 52.919 52.037 -0.095 0.000 0.620 219 A CB -0.666 18.275 19.000 -0.098 0.000 0.819 219 A HN 0.244 nan 8.150 nan 0.000 0.442 220 L N -0.198 120.933 121.223 -0.153 0.000 2.017 220 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 220 L C 2.488 179.303 176.870 -0.091 0.000 1.073 220 L CA 2.714 57.464 54.840 -0.149 0.000 0.745 220 L CB -0.838 41.155 42.059 -0.110 0.000 0.894 220 L HN 0.585 nan 8.230 nan 0.000 0.432 221 Q N -1.187 118.578 119.800 -0.058 0.000 2.050 221 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 221 Q C 2.254 178.232 176.000 -0.036 0.000 0.980 221 Q CA 1.875 57.656 55.803 -0.038 0.000 0.840 221 Q CB -0.208 28.515 28.738 -0.025 0.000 0.898 221 Q HN 0.464 nan 8.270 nan 0.000 0.424 222 L N 0.686 121.884 121.223 -0.042 0.000 2.043 222 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 222 L C 2.500 179.343 176.870 -0.044 0.000 1.075 222 L CA 2.304 57.120 54.840 -0.039 0.000 0.752 222 L CB -0.942 41.093 42.059 -0.041 0.000 0.891 222 L HN 0.381 nan 8.230 nan 0.000 0.432 223 S N -1.817 113.839 115.700 -0.072 0.000 2.500 223 S HA -0.212 4.258 4.470 -0.000 0.000 0.239 223 S C 1.657 176.251 174.600 -0.010 0.000 0.989 223 S CA 0.986 59.146 58.200 -0.066 0.000 0.951 223 S CB -0.437 62.692 63.200 -0.120 0.000 0.759 223 S HN 0.644 nan 8.310 nan 0.000 0.523 224 Q N 0.560 120.355 119.800 -0.008 0.000 2.392 224 Q HA 0.190 4.530 4.340 -0.000 0.000 0.203 224 Q C 0.329 176.346 176.000 0.028 0.000 0.917 224 Q CA 0.024 55.838 55.803 0.019 0.000 0.939 224 Q CB 0.126 28.869 28.738 0.008 0.000 1.063 224 Q HN 0.719 nan 8.270 nan 0.000 0.516 225 Q N 0.788 120.596 119.800 0.013 0.000 2.454 225 Q HA -0.025 4.315 4.340 -0.000 0.000 0.247 225 Q C 0.353 176.368 176.000 0.025 0.000 1.028 225 Q CA 0.045 55.856 55.803 0.012 0.000 0.910 225 Q CB 0.612 29.350 28.738 -0.001 0.000 1.276 225 Q HN 0.162 nan 8.270 nan 0.000 0.489 226 D N 0.776 121.189 120.400 0.022 0.000 2.144 226 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 226 D C 0.120 176.421 176.300 0.001 0.000 0.984 226 D CA 1.424 55.438 54.000 0.025 0.000 0.834 226 D CB 0.369 41.180 40.800 0.018 0.000 0.955 226 D HN 0.523 nan 8.370 nan 0.000 0.465 227 E N 0.100 120.296 120.200 -0.007 0.000 2.290 227 E HA 0.364 4.714 4.350 -0.000 0.000 0.274 227 E C -1.443 175.145 176.600 -0.020 0.000 0.889 227 E CA -0.465 55.923 56.400 -0.020 0.000 0.760 227 E CB 1.662 31.353 29.700 -0.015 0.000 1.206 227 E HN -0.125 nan 8.360 nan 0.000 0.419 228 I N 5.480 126.032 120.570 -0.029 0.000 2.460 228 I HA 0.330 4.500 4.170 -0.000 0.000 0.277 228 I C 1.038 177.142 176.117 -0.022 0.000 1.057 228 I CA -0.388 60.896 61.300 -0.026 0.000 1.179 228 I CB 0.901 38.881 38.000 -0.034 0.000 1.329 228 I HN 0.486 nan 8.210 nan 0.000 0.478 229 R N 1.661 122.151 120.500 -0.015 0.000 2.223 229 R HA 0.080 4.420 4.340 -0.000 0.000 0.198 229 R C -0.212 176.082 176.300 -0.009 0.000 0.984 229 R CA -0.030 56.062 56.100 -0.012 0.000 1.018 229 R CB -0.109 30.186 30.300 -0.010 0.000 0.945 229 R HN 0.540 nan 8.270 nan 0.000 0.479 230 D N 2.111 122.506 120.400 -0.008 0.000 2.629 230 D HA -0.064 4.576 4.640 -0.000 0.000 0.228 230 D C 0.044 176.343 176.300 -0.002 0.000 1.127 230 D CA 0.931 54.929 54.000 -0.004 0.000 0.855 230 D CB 0.487 41.285 40.800 -0.004 0.000 1.180 230 D HN 0.064 nan 8.370 nan 0.000 0.484 231 E N 0.256 120.457 120.200 0.001 0.000 2.602 231 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 231 E C 0.698 177.301 176.600 0.006 0.000 1.268 231 E CA -0.291 56.111 56.400 0.002 0.000 1.007 231 E CB 0.713 30.414 29.700 0.002 0.000 1.208 231 E HN 0.575 nan 8.360 nan 0.000 0.584 232 G N -0.035 108.769 108.800 0.006 0.000 2.795 232 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.664 232 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.664 232 G C 0.320 175.227 174.900 0.012 0.000 1.381 232 G CA 0.202 45.307 45.100 0.008 0.000 0.853 232 G HN 0.568 nan 8.290 nan 0.000 0.545 233 R N -0.741 119.764 120.500 0.008 0.000 2.096 233 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 233 R C 2.761 179.081 176.300 0.032 0.000 1.127 233 R CA 2.548 58.651 56.100 0.005 0.000 0.968 233 R CB -0.662 29.625 30.300 -0.022 0.000 0.861 233 R HN 0.670 nan 8.270 nan 0.000 0.440 234 T N -0.622 113.949 114.554 0.029 0.000 2.746 234 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 234 T C 1.705 176.430 174.700 0.042 0.000 1.039 234 T CA 1.349 63.477 62.100 0.045 0.000 1.142 234 T CB -0.464 68.421 68.868 0.027 0.000 0.866 234 T HN 0.563 nan 8.240 nan 0.000 0.444 235 G N 1.009 109.824 108.800 0.024 0.000 2.408 235 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 235 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 235 G C 1.597 176.509 174.900 0.020 0.000 1.150 235 G CA 0.547 45.653 45.100 0.011 0.000 0.776 235 G HN 0.401 nan 8.290 nan 0.000 0.542 236 R N -1.005 119.521 120.500 0.042 0.000 2.073 236 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 236 R C 2.224 178.593 176.300 0.115 0.000 1.120 236 R CA 0.980 57.113 56.100 0.055 0.000 0.967 236 R CB -0.402 29.925 30.300 0.045 0.000 0.862 236 R HN 0.307 nan 8.270 nan 0.000 0.436 237 F N 1.327 121.236 119.950 -0.068 0.000 2.146 237 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 237 F C 2.034 177.793 175.800 -0.068 0.000 1.096 237 F CA 1.013 58.961 58.000 -0.086 0.000 1.275 237 F CB -0.792 38.113 39.000 -0.159 0.000 1.008 237 F HN 0.092 nan 8.300 nan 0.000 0.480 238 A N 0.677 123.432 122.820 -0.109 0.000 1.883 238 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 238 A C 2.423 179.929 177.584 -0.130 0.000 1.186 238 A CA 1.866 53.790 52.037 -0.187 0.000 0.624 238 A CB -0.772 18.168 19.000 -0.100 0.000 0.822 238 A HN 0.430 nan 8.150 nan 0.000 0.444 239 R N -0.762 119.702 120.500 -0.060 0.000 2.120 239 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 239 R C 2.423 178.699 176.300 -0.040 0.000 1.123 239 R CA 1.568 57.640 56.100 -0.047 0.000 0.975 239 R CB -0.263 30.020 30.300 -0.027 0.000 0.866 239 R HN 0.711 nan 8.270 nan 0.000 0.446 240 Q N 0.253 120.042 119.800 -0.017 0.000 2.119 240 Q HA -0.097 4.243 4.340 -0.000 0.000 0.201 240 Q C 2.129 178.104 176.000 -0.042 0.000 0.972 240 Q CA 1.048 56.860 55.803 0.016 0.000 0.847 240 Q CB 0.000 28.820 28.738 0.136 0.000 0.903 240 Q HN 0.301 nan 8.270 nan 0.000 0.433 241 L N 0.142 121.264 121.223 -0.169 0.000 2.027 241 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 241 L C 2.485 179.312 176.870 -0.072 0.000 1.074 241 L CA 1.170 55.893 54.840 -0.196 0.000 0.745 241 L CB -0.526 41.312 42.059 -0.368 0.000 0.898 241 L HN 0.205 nan 8.230 nan 0.000 0.433 242 A N -0.488 122.304 122.820 -0.047 0.000 1.908 242 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 242 A C 2.202 179.857 177.584 0.119 0.000 1.181 242 A CA 1.715 53.788 52.037 0.060 0.000 0.627 242 A CB -0.715 18.277 19.000 -0.013 0.000 0.818 242 A HN 0.309 nan 8.150 nan 0.000 0.445 243 L N -0.473 120.759 121.223 0.015 0.000 2.056 243 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 243 L C 2.783 179.686 176.870 0.054 0.000 1.078 243 L CA 1.918 56.769 54.840 0.019 0.000 0.749 243 L CB -0.700 41.354 42.059 -0.009 0.000 0.901 243 L HN 0.362 nan 8.230 nan 0.000 0.433 244 A N -1.211 121.628 122.820 0.031 0.000 1.902 244 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 244 A C 2.237 179.835 177.584 0.022 0.000 1.181 244 A CA 1.780 53.829 52.037 0.019 0.000 0.623 244 A CB -0.608 18.389 19.000 -0.004 0.000 0.818 244 A HN 0.538 nan 8.150 nan 0.000 0.443 245 Q N -0.501 119.322 119.800 0.037 0.000 2.016 245 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 245 Q C 1.781 177.777 176.000 -0.007 0.000 0.978 245 Q CA 2.396 58.198 55.803 -0.002 0.000 0.833 245 Q CB -0.492 28.233 28.738 -0.021 0.000 0.895 245 Q HN 0.771 nan 8.270 nan 0.000 0.427 246 H N -0.567 118.498 119.070 -0.008 0.000 2.357 246 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 246 H C 1.837 177.188 175.328 0.039 0.000 1.082 246 H CA 1.561 57.618 56.048 0.015 0.000 1.342 246 H CB -0.085 29.683 29.762 0.010 0.000 1.389 246 H HN 0.234 nan 8.280 nan 0.000 0.511 247 I N 0.107 120.759 120.570 0.137 0.000 2.226 247 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 247 I C 2.456 178.621 176.117 0.081 0.000 1.100 247 I CA 1.070 62.417 61.300 0.078 0.000 1.374 247 I CB -0.174 37.846 38.000 0.033 0.000 1.057 247 I HN 0.336 nan 8.210 nan 0.000 0.413 248 A N -0.089 122.758 122.820 0.045 0.000 1.929 248 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 248 A C 1.953 179.547 177.584 0.018 0.000 1.176 248 A CA 1.758 53.806 52.037 0.019 0.000 0.628 248 A CB -0.487 18.502 19.000 -0.018 0.000 0.816 248 A HN 0.314 nan 8.150 nan 0.000 0.444 249 D N -1.389 119.015 120.400 0.006 0.000 2.178 249 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 249 D C 1.753 178.067 176.300 0.023 0.000 0.980 249 D CA 1.185 55.175 54.000 -0.017 0.000 0.842 249 D CB -0.365 40.393 40.800 -0.070 0.000 0.948 249 D HN 0.625 nan 8.370 nan 0.000 0.472 250 H N 1.539 120.603 119.070 -0.010 0.000 2.307 250 H HA 0.043 4.599 4.556 -0.000 0.000 0.303 250 H C 2.012 177.339 175.328 -0.002 0.000 1.073 250 H CA 1.278 57.327 56.048 0.002 0.000 1.338 250 H CB 0.291 30.065 29.762 0.021 0.000 1.389 250 H HN 0.029 nan 8.280 nan 0.000 0.503 251 R N -0.149 120.480 120.500 0.215 0.000 2.080 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 251 R C 2.076 178.393 176.300 0.029 0.000 1.137 251 R CA 1.321 57.498 56.100 0.129 0.000 0.943 251 R CB -0.233 30.121 30.300 0.091 0.000 0.846 251 R HN 0.148 nan 8.270 nan 0.000 0.431 252 L N 0.551 121.779 121.223 0.009 0.000 2.711 252 L HA 0.122 4.462 4.340 -0.000 0.000 0.242 252 L C 0.661 177.505 176.870 -0.043 0.000 1.153 252 L CA 0.369 55.198 54.840 -0.017 0.000 0.898 252 L CB -1.155 40.891 42.059 -0.022 0.000 1.044 252 L HN 0.168 nan 8.230 nan 0.000 0.437 261 L N 1.794 122.990 121.223 -0.046 0.000 2.417 261 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 261 L C 1.379 178.256 176.870 0.012 0.000 1.158 261 L CA -0.072 54.771 54.840 0.004 0.000 0.819 261 L CB 1.351 43.381 42.059 -0.049 0.000 1.112 261 L HN 0.940 nan 8.230 nan 0.000 0.458 262 S N 2.096 117.809 115.700 0.021 0.000 2.569 262 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 262 S C -1.808 172.782 174.600 -0.017 0.000 1.353 262 S CA -0.962 57.242 58.200 0.007 0.000 1.023 262 S CB 0.568 63.773 63.200 0.008 0.000 0.876 262 S HN 0.443 nan 8.310 nan 0.000 0.540 263 P HA -0.112 nan 4.420 nan 0.000 0.216 263 P C 1.718 178.999 177.300 -0.031 0.000 1.153 263 P CA 0.747 63.836 63.100 -0.019 0.000 0.858 263 P CB -0.029 31.664 31.700 -0.012 0.000 0.789 264 L N -0.978 120.224 121.223 -0.036 0.000 1.989 264 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 264 L C 2.169 178.993 176.870 -0.076 0.000 1.071 264 L CA 1.722 56.532 54.840 -0.050 0.000 0.749 264 L CB -0.844 41.184 42.059 -0.052 0.000 0.890 264 L HN -0.028 nan 8.230 nan 0.000 0.431 265 L N -0.158 121.002 121.223 -0.104 0.000 2.046 265 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 265 L C 2.779 179.595 176.870 -0.089 0.000 1.077 265 L CA 1.679 56.433 54.840 -0.143 0.000 0.747 265 L CB -1.210 40.732 42.059 -0.195 0.000 0.896 265 L HN 0.352 nan 8.230 nan 0.000 0.432 266 R N -0.673 119.790 120.500 -0.063 0.000 2.096 266 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 266 R C 2.241 178.517 176.300 -0.040 0.000 1.127 266 R CA 1.302 57.374 56.100 -0.046 0.000 0.968 266 R CB -0.294 29.984 30.300 -0.036 0.000 0.861 266 R HN 0.344 nan 8.270 nan 0.000 0.440 267 A N 1.292 124.088 122.820 -0.039 0.000 1.930 267 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 267 A C 1.863 179.427 177.584 -0.034 0.000 1.175 267 A CA 1.276 53.294 52.037 -0.032 0.000 0.627 267 A CB -0.228 18.755 19.000 -0.028 0.000 0.815 267 A HN 0.312 nan 8.150 nan 0.000 0.443 268 E N -0.190 119.982 120.200 -0.047 0.000 2.072 268 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 268 E C 2.357 178.934 176.600 -0.037 0.000 0.982 268 E CA 0.740 57.113 56.400 -0.046 0.000 0.803 268 E CB -0.298 29.361 29.700 -0.069 0.000 0.755 268 E HN 0.599 nan 8.360 nan 0.000 0.453 269 A N 2.144 124.939 122.820 -0.042 0.000 1.873 269 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 269 A C 2.087 179.659 177.584 -0.018 0.000 1.193 269 A CA 1.493 53.513 52.037 -0.029 0.000 0.629 269 A CB -0.485 18.494 19.000 -0.034 0.000 0.826 269 A HN 0.068 nan 8.150 nan 0.000 0.447 270 R N -0.791 119.697 120.500 -0.020 0.000 2.105 270 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 270 R C 2.305 178.599 176.300 -0.010 0.000 1.135 270 R CA 1.554 57.646 56.100 -0.013 0.000 0.967 270 R CB -0.598 29.693 30.300 -0.014 0.000 0.861 270 R HN 0.654 nan 8.270 nan 0.000 0.442 271 R N 0.786 121.279 120.500 -0.012 0.000 2.148 271 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 271 R C 1.975 178.274 176.300 -0.002 0.000 1.088 271 R CA 1.380 57.475 56.100 -0.008 0.000 0.985 271 R CB -0.043 30.250 30.300 -0.012 0.000 0.880 271 R HN 0.265 nan 8.270 nan 0.000 0.451 272 C N -0.221 119.079 119.300 -0.000 0.000 2.481 272 C HA 0.333 4.793 4.460 -0.000 0.000 0.275 272 C C 1.044 176.039 174.990 0.009 0.000 1.419 272 C CA -0.006 59.017 59.018 0.010 0.000 1.773 272 C CB -0.996 26.755 27.740 0.019 0.000 1.862 272 C HN 0.649 nan 8.230 nan 0.000 0.530 273 G N 1.426 110.228 108.800 0.004 0.000 3.292 273 G HA2 0.023 3.983 3.960 -0.000 0.000 0.636 273 G HA3 0.023 3.983 3.960 -0.000 0.000 0.636 273 G C -0.861 174.042 174.900 0.005 0.000 1.069 273 G CA -0.028 45.074 45.100 0.004 0.000 0.890 273 G HN 1.133 nan 8.290 nan 0.000 0.427 274 L N 1.427 122.651 121.223 0.001 0.000 2.385 274 L HA 0.992 5.332 4.340 -0.000 0.000 0.273 274 L C 0.424 177.295 176.870 0.000 0.000 0.990 274 L CA -0.493 54.348 54.840 0.002 0.000 0.821 274 L CB 2.249 44.306 42.059 -0.004 0.000 1.279 274 L HN 0.873 nan 8.230 nan 0.000 0.412 275 G N 1.928 110.730 108.800 0.003 0.000 2.371 275 G HA2 0.607 4.567 3.960 -0.000 0.000 0.326 275 G HA3 0.607 4.567 3.960 -0.000 0.000 0.326 275 G C -1.421 173.480 174.900 0.001 0.000 1.127 275 G CA -0.270 44.831 45.100 0.002 0.000 0.885 275 G HN 0.877 nan 8.290 nan 0.000 0.477 276 D N -0.044 120.354 120.400 -0.002 0.000 2.559 276 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 276 D C -0.775 175.523 176.300 -0.004 0.000 1.135 276 D CA -0.919 53.077 54.000 -0.006 0.000 0.955 276 D CB 2.230 43.022 40.800 -0.014 0.000 1.442 276 D HN 0.195 nan 8.370 nan 0.000 0.471 277 E N -0.250 119.947 120.200 -0.005 0.000 4.170 277 E HA 0.198 4.548 4.350 -0.000 0.000 0.215 277 E C -0.760 175.836 176.600 -0.007 0.000 1.119 277 E CA -0.249 56.144 56.400 -0.011 0.000 1.396 277 E CB -0.052 29.634 29.700 -0.022 0.000 1.182 277 E HN 0.420 nan 8.360 nan 0.000 0.438 278 D N -0.353 120.048 120.400 0.002 0.000 2.378 278 D HA -0.119 4.521 4.640 -0.000 0.000 0.222 278 D C 1.407 177.713 176.300 0.010 0.000 0.980 278 D CA 0.246 54.251 54.000 0.008 0.000 0.907 278 D CB 0.372 41.181 40.800 0.014 0.000 0.899 278 D HN 0.174 nan 8.370 nan 0.000 0.527 279 L N 0.483 121.708 121.223 0.003 0.000 2.179 279 L HA 0.156 4.496 4.340 -0.000 0.000 0.208 279 L C 2.082 178.950 176.870 -0.003 0.000 1.096 279 L CA 0.752 55.595 54.840 0.004 0.000 0.779 279 L CB -0.595 41.464 42.059 -0.000 0.000 0.922 279 L HN 0.075 nan 8.230 nan 0.000 0.443 280 A N -0.368 122.439 122.820 -0.022 0.000 2.276 280 A HA 0.231 4.550 4.320 -0.000 0.000 0.212 280 A C 0.735 178.326 177.584 0.012 0.000 1.230 280 A CA 0.084 52.098 52.037 -0.039 0.000 0.844 280 A CB -0.595 18.346 19.000 -0.099 0.000 0.860 280 A HN 0.331 nan 8.150 nan 0.000 0.486 281 R N -2.208 118.305 120.500 0.021 0.000 2.888 281 R HA 0.576 4.916 4.340 -0.000 0.000 0.277 281 R C -2.058 174.258 176.300 0.027 0.000 0.981 281 R CA -0.549 55.570 56.100 0.032 0.000 0.841 281 R CB -0.110 30.208 30.300 0.029 0.000 1.405 281 R HN 0.420 nan 8.270 nan 0.000 0.472 282 L N 0.000 121.240 121.223 0.028 0.000 2.949 282 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 282 L CA 0.000 54.855 54.840 0.025 0.000 0.813 282 L CB 0.000 42.076 42.059 0.028 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502