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 1r0e_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.582 174.600 -0.030 0.000 1.055 35 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 36 K N 1.827 122.207 120.400 -0.034 0.000 2.530 36 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 36 K C -0.619 175.926 176.600 -0.091 0.000 1.004 36 K CA 0.299 56.550 56.287 -0.061 0.000 1.071 36 K CB 0.246 32.711 32.500 -0.059 0.000 0.876 36 K HN 0.560 nan 8.250 nan 0.000 0.487 37 V N 4.185 124.025 119.914 -0.123 0.000 2.370 37 V HA 0.152 4.272 4.120 -0.000 0.000 0.283 37 V C -0.110 175.820 176.094 -0.274 0.000 1.023 37 V CA -0.588 61.604 62.300 -0.181 0.000 0.857 37 V CB 1.724 33.463 31.823 -0.139 0.000 0.985 37 V HN 0.765 nan 8.190 nan 0.000 0.443 38 T N 3.734 117.996 114.554 -0.487 0.000 2.794 38 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 38 T C 0.010 174.312 174.700 -0.664 0.000 0.987 38 T CA -0.280 61.451 62.100 -0.615 0.000 0.993 38 T CB 1.221 69.574 68.868 -0.859 0.000 0.939 38 T HN 0.678 nan 8.240 nan 0.000 0.449 39 T N 3.153 117.449 114.554 -0.430 0.000 2.792 39 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 39 T C 0.001 174.492 174.700 -0.348 0.000 0.990 39 T CA -0.697 61.188 62.100 -0.358 0.000 0.960 39 T CB 1.079 69.803 68.868 -0.239 0.000 0.939 39 T HN 0.571 nan 8.240 nan 0.000 0.439 40 V N 0.548 120.214 119.914 -0.412 0.000 3.074 40 V HA 0.870 4.990 4.120 -0.000 0.000 0.314 40 V C -0.621 175.264 176.094 -0.350 0.000 1.117 40 V CA -1.062 60.959 62.300 -0.464 0.000 1.014 40 V CB 1.916 33.121 31.823 -1.031 0.000 1.057 40 V HN 0.558 nan 8.190 nan 0.000 0.438 41 V N 2.075 121.842 119.914 -0.244 0.000 2.333 41 V HA 0.843 4.963 4.120 -0.000 0.000 0.274 41 V C 0.507 176.519 176.094 -0.137 0.000 1.028 41 V CA 0.311 62.511 62.300 -0.167 0.000 0.851 41 V CB 0.467 32.239 31.823 -0.084 0.000 1.000 41 V HN 1.387 nan 8.190 nan 0.000 0.456 42 A N 3.504 126.219 122.820 -0.175 0.000 2.401 42 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 42 A C -0.043 177.473 177.584 -0.113 0.000 1.075 42 A CA -0.587 51.379 52.037 -0.117 0.000 0.746 42 A CB 1.579 20.526 19.000 -0.089 0.000 1.277 42 A HN 0.622 nan 8.150 nan 0.000 0.425 43 T N 3.949 118.326 114.554 -0.296 0.000 2.771 43 T HA 0.490 4.840 4.350 -0.000 0.000 0.291 43 T C -2.557 172.124 174.700 -0.031 0.000 0.954 43 T CA -0.735 61.186 62.100 -0.299 0.000 1.045 43 T CB 0.853 69.249 68.868 -0.787 0.000 0.917 43 T HN 0.405 nan 8.240 nan 0.000 0.484 44 P HA 0.101 nan 4.420 nan 0.000 0.267 44 P C 1.193 178.548 177.300 0.092 0.000 1.200 44 P CA -0.020 63.121 63.100 0.068 0.000 0.772 44 P CB 0.416 32.140 31.700 0.041 0.000 0.855 45 G N 2.369 111.179 108.800 0.016 0.000 2.459 45 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 45 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 45 G C 0.859 175.808 174.900 0.081 0.000 1.183 45 G CA 0.752 45.913 45.100 0.101 0.000 0.776 45 G HN 0.643 nan 8.290 nan 0.000 0.552 46 Q N 0.204 120.017 119.800 0.022 0.000 2.185 46 Q HA 0.241 4.581 4.340 -0.000 0.000 0.234 46 Q C 1.372 177.393 176.000 0.035 0.000 0.819 46 Q CA 0.558 56.374 55.803 0.021 0.000 0.961 46 Q CB -0.018 28.716 28.738 -0.007 0.000 1.140 46 Q HN 0.324 nan 8.270 nan 0.000 0.492 47 G N 2.740 111.561 108.800 0.035 0.000 2.514 47 G HA2 0.390 4.350 3.960 -0.000 0.000 0.245 47 G HA3 0.390 4.350 3.960 -0.000 0.000 0.245 47 G C -2.209 172.722 174.900 0.053 0.000 1.488 47 G CA -0.686 44.437 45.100 0.037 0.000 1.063 47 G HN 0.161 nan 8.290 nan 0.000 0.557 48 P HA 0.231 nan 4.420 nan 0.000 0.275 48 P C -0.863 176.475 177.300 0.064 0.000 1.228 48 P CA -0.318 62.814 63.100 0.054 0.000 0.786 48 P CB 0.774 32.500 31.700 0.043 0.000 0.927 49 D N 2.163 122.607 120.400 0.072 0.000 2.598 49 D HA 0.002 4.642 4.640 -0.000 0.000 0.231 49 D C -0.280 176.052 176.300 0.052 0.000 1.127 49 D CA 0.230 54.276 54.000 0.078 0.000 1.126 49 D CB -0.289 40.569 40.800 0.096 0.000 1.124 49 D HN -0.002 nan 8.370 nan 0.000 0.485 50 R N 3.193 123.720 120.500 0.044 0.000 2.407 50 R HA 0.305 4.645 4.340 -0.000 0.000 0.298 50 R C -2.601 173.714 176.300 0.024 0.000 1.166 50 R CA -1.901 54.218 56.100 0.032 0.000 1.006 50 R CB 0.918 31.238 30.300 0.033 0.000 1.145 50 R HN 0.226 nan 8.270 nan 0.000 0.538 51 P HA 0.039 nan 4.420 nan 0.000 0.268 51 P C -0.587 176.699 177.300 -0.023 0.000 1.208 51 P CA 0.050 63.136 63.100 -0.023 0.000 0.777 51 P CB 0.681 32.360 31.700 -0.035 0.000 0.875 52 Q N 0.155 119.922 119.800 -0.056 0.000 2.423 52 Q HA 0.386 4.726 4.340 -0.000 0.000 0.278 52 Q C -0.867 175.040 176.000 -0.156 0.000 1.097 52 Q CA -0.906 54.849 55.803 -0.080 0.000 0.809 52 Q CB 1.939 30.645 28.738 -0.053 0.000 1.391 52 Q HN 0.341 nan 8.270 nan 0.000 0.428 53 E N 0.929 121.046 120.200 -0.140 0.000 2.299 53 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 53 E C -1.148 175.316 176.600 -0.227 0.000 1.043 53 E CA -0.053 56.243 56.400 -0.174 0.000 0.895 53 E CB 0.893 30.515 29.700 -0.129 0.000 1.011 53 E HN 0.159 nan 8.360 nan 0.000 0.432 54 V N 3.231 122.965 119.914 -0.299 0.000 2.444 54 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 54 V C -0.257 175.695 176.094 -0.236 0.000 1.022 54 V CA -0.661 61.447 62.300 -0.319 0.000 0.850 54 V CB 1.957 33.456 31.823 -0.540 0.000 0.992 54 V HN 0.547 nan 8.190 nan 0.000 0.426 55 S N 4.409 120.010 115.700 -0.165 0.000 2.451 55 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 55 S C -1.035 173.527 174.600 -0.064 0.000 1.116 55 S CA -0.464 57.625 58.200 -0.185 0.000 1.093 55 S CB 0.890 63.999 63.200 -0.150 0.000 1.017 55 S HN 0.713 nan 8.310 nan 0.000 0.482 56 Y N -0.168 120.060 120.300 -0.121 0.000 2.609 56 Y HA 0.884 5.434 4.550 0.000 0.000 0.342 56 Y C -0.223 175.635 175.900 -0.069 0.000 1.058 56 Y CA -0.943 57.109 58.100 -0.079 0.000 1.055 56 Y CB 1.223 39.647 38.460 -0.061 0.000 1.292 56 Y HN 0.481 nan 8.280 nan 0.000 0.476 57 T N -0.366 114.283 114.554 0.159 0.000 2.754 57 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 57 T C -1.530 173.228 174.700 0.097 0.000 1.205 57 T CA -0.126 62.017 62.100 0.072 0.000 1.009 57 T CB 0.821 69.685 68.868 -0.007 0.000 1.368 57 T HN 0.859 nan 8.240 nan 0.000 0.509 58 D N 1.136 121.567 120.400 0.052 0.000 2.746 58 D HA -0.103 4.537 4.640 -0.000 0.000 0.236 58 D C -0.454 175.880 176.300 0.057 0.000 1.129 58 D CA 0.917 54.939 54.000 0.037 0.000 0.691 58 D CB -1.633 39.174 40.800 0.011 0.000 1.077 58 D HN 0.525 nan 8.370 nan 0.000 0.432 59 T N 1.157 115.767 114.554 0.092 0.000 2.752 59 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 59 T C 0.738 175.522 174.700 0.140 0.000 0.923 59 T CA -0.163 62.012 62.100 0.125 0.000 1.112 59 T CB 0.875 69.824 68.868 0.135 0.000 0.884 59 T HN 0.249 nan 8.240 nan 0.000 0.525 60 K N 1.127 121.626 120.400 0.165 0.000 2.426 60 K HA 0.682 5.002 4.320 -0.000 0.000 0.251 60 K C -1.104 175.603 176.600 0.179 0.000 0.941 60 K CA -1.129 55.252 56.287 0.157 0.000 0.808 60 K CB 1.276 33.818 32.500 0.069 0.000 1.265 60 K HN 0.151 nan 8.250 nan 0.000 0.432 61 V N 3.788 123.759 119.914 0.095 0.000 2.585 61 V HA 0.016 4.136 4.120 -0.000 0.000 0.296 61 V C 1.146 177.215 176.094 -0.043 0.000 1.035 61 V CA 0.120 62.356 62.300 -0.107 0.000 1.084 61 V CB -0.031 31.703 31.823 -0.147 0.000 0.953 61 V HN 0.899 nan 8.190 nan 0.000 0.483 62 I N 1.652 122.192 120.570 -0.051 0.000 4.187 62 I HA 0.680 4.850 4.170 -0.000 0.000 0.326 62 I C 0.810 176.941 176.117 0.022 0.000 1.302 62 I CA 0.306 61.613 61.300 0.012 0.000 1.196 62 I CB 0.631 38.667 38.000 0.060 0.000 1.095 62 I HN 0.616 nan 8.210 nan 0.000 0.411 63 G N 0.890 109.693 108.800 0.006 0.000 2.673 63 G HA2 0.479 4.439 3.960 -0.000 0.000 0.292 63 G HA3 0.479 4.439 3.960 -0.000 0.000 0.292 63 G C -2.258 172.700 174.900 0.096 0.000 1.450 63 G CA -0.472 44.695 45.100 0.113 0.000 0.837 63 G HN 0.057 nan 8.290 nan 0.000 0.505 64 N N -0.391 118.372 118.700 0.104 0.000 2.648 64 N HA 0.625 5.365 4.740 -0.000 0.000 0.272 64 N C -0.116 175.236 175.510 -0.264 0.000 1.118 64 N CA 0.391 53.401 53.050 -0.065 0.000 0.973 64 N CB 1.788 40.227 38.487 -0.081 0.000 1.565 64 N HN 1.189 nan 8.380 nan 0.000 0.542 65 G N 0.443 108.886 108.800 -0.596 0.000 2.677 65 G HA2 0.227 4.187 3.960 -0.000 0.000 0.283 65 G HA3 0.227 4.187 3.960 -0.000 0.000 0.283 65 G C 0.128 174.624 174.900 -0.673 0.000 1.221 65 G CA -0.133 44.467 45.100 -0.833 0.000 0.851 65 G HN 0.276 nan 8.290 nan 0.000 0.504 66 S N -0.186 115.142 115.700 -0.620 0.000 2.383 66 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 66 S C 2.091 176.568 174.600 -0.205 0.000 1.026 66 S CA 2.095 60.111 58.200 -0.305 0.000 0.981 66 S CB -0.504 62.591 63.200 -0.175 0.000 0.818 66 S HN 0.553 nan 8.310 nan 0.000 0.472 67 F N 1.293 121.234 119.950 -0.014 0.000 2.529 67 F HA 0.315 4.842 4.527 -0.000 0.000 0.297 67 F C 1.235 177.036 175.800 0.002 0.000 1.114 67 F CA -0.059 57.937 58.000 -0.007 0.000 1.467 67 F CB -1.368 37.624 39.000 -0.014 0.000 1.096 67 F HN 0.262 nan 8.300 nan 0.000 0.586 68 G N -0.173 108.634 108.800 0.012 0.000 2.500 68 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.209 68 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.209 68 G C -1.021 173.915 174.900 0.060 0.000 1.283 68 G CA -0.732 44.402 45.100 0.056 0.000 0.960 68 G HN 0.334 nan 8.290 nan 0.000 0.528 69 V N 0.127 120.058 119.914 0.027 0.000 2.530 69 V HA 0.501 4.621 4.120 -0.000 0.000 0.282 69 V C 0.757 176.806 176.094 -0.075 0.000 1.048 69 V CA -0.371 61.873 62.300 -0.094 0.000 0.997 69 V CB 1.159 32.850 31.823 -0.220 0.000 0.987 69 V HN 0.912 nan 8.190 nan 0.000 0.477 70 V N 5.532 125.374 119.914 -0.120 0.000 2.448 70 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 70 V C -0.849 175.105 176.094 -0.234 0.000 1.025 70 V CA -0.734 61.521 62.300 -0.074 0.000 0.859 70 V CB 1.455 33.283 31.823 0.009 0.000 0.988 70 V HN 0.727 nan 8.190 nan 0.000 0.431 71 Y N 2.191 122.506 120.300 0.024 0.000 2.457 71 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 71 Y C 0.341 176.232 175.900 -0.016 0.000 1.119 71 Y CA -0.516 57.586 58.100 0.004 0.000 1.143 71 Y CB 1.408 39.861 38.460 -0.010 0.000 1.230 71 Y HN 0.532 nan 8.280 nan 0.000 0.469 72 Q N 1.519 121.387 119.800 0.113 0.000 2.266 72 Q HA 0.846 5.186 4.340 -0.000 0.000 0.261 72 Q C -1.431 174.548 176.000 -0.035 0.000 0.985 72 Q CA -0.708 55.068 55.803 -0.046 0.000 0.873 72 Q CB 1.834 30.440 28.738 -0.220 0.000 1.306 72 Q HN 0.891 nan 8.270 nan 0.000 0.447 73 A N 2.862 125.625 122.820 -0.096 0.000 2.557 73 A HA 0.608 4.927 4.320 -0.000 0.000 0.292 73 A C -1.874 175.685 177.584 -0.041 0.000 1.139 73 A CA -0.751 51.263 52.037 -0.038 0.000 0.665 73 A CB 1.722 20.700 19.000 -0.036 0.000 1.285 73 A HN 0.632 nan 8.150 nan 0.000 0.433 74 K N 0.761 121.180 120.400 0.032 0.000 2.345 74 K HA 0.664 4.984 4.320 -0.000 0.000 0.255 74 K C -1.485 175.166 176.600 0.085 0.000 0.934 74 K CA -0.546 55.760 56.287 0.031 0.000 0.801 74 K CB 1.160 33.669 32.500 0.014 0.000 1.137 74 K HN 0.628 nan 8.250 nan 0.000 0.424 75 L N 4.776 126.043 121.223 0.074 0.000 2.313 75 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 75 L C 1.211 178.112 176.870 0.052 0.000 1.092 75 L CA -0.847 54.045 54.840 0.088 0.000 0.831 75 L CB 0.796 42.910 42.059 0.093 0.000 1.159 75 L HN 0.906 nan 8.230 nan 0.000 0.442 76 C N 1.341 120.662 119.300 0.035 0.000 2.413 76 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 76 C C 2.148 177.140 174.990 0.003 0.000 1.265 76 C CA 0.418 59.439 59.018 0.004 0.000 1.752 76 C CB -0.661 27.064 27.740 -0.026 0.000 1.998 76 C HN 0.884 nan 8.230 nan 0.000 0.489 77 D N 0.962 121.366 120.400 0.007 0.000 2.077 77 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 77 D C 2.378 178.689 176.300 0.018 0.000 0.986 77 D CA 2.204 56.209 54.000 0.009 0.000 0.829 77 D CB -0.355 40.453 40.800 0.015 0.000 0.983 77 D HN 0.603 nan 8.370 nan 0.000 0.453 78 S N -1.769 113.949 115.700 0.031 0.000 2.517 78 S HA 0.306 4.776 4.470 -0.000 0.000 0.214 78 S C 1.779 176.396 174.600 0.029 0.000 0.991 78 S CA 0.753 58.972 58.200 0.032 0.000 0.906 78 S CB 0.876 64.103 63.200 0.045 0.000 0.789 78 S HN 0.338 nan 8.310 nan 0.000 0.513 79 G N 1.169 109.986 108.800 0.028 0.000 2.189 79 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 79 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 79 G C -0.170 174.747 174.900 0.029 0.000 0.975 79 G CA 0.373 45.487 45.100 0.024 0.000 0.644 79 G HN 0.626 nan 8.290 nan 0.000 0.537 80 E N 0.147 120.371 120.200 0.041 0.000 2.415 80 E HA 0.382 4.732 4.350 -0.000 0.000 0.263 80 E C 0.876 177.503 176.600 0.045 0.000 0.995 80 E CA -0.245 56.185 56.400 0.049 0.000 0.915 80 E CB 0.511 30.248 29.700 0.061 0.000 0.951 80 E HN 0.404 nan 8.360 nan 0.000 0.449 81 L N 3.692 124.939 121.223 0.041 0.000 2.397 81 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 81 L C -0.003 176.906 176.870 0.065 0.000 1.148 81 L CA -0.425 54.411 54.840 -0.007 0.000 0.825 81 L CB 0.562 42.568 42.059 -0.088 0.000 1.117 81 L HN 0.330 nan 8.230 nan 0.000 0.456 82 V N -0.128 119.798 119.914 0.020 0.000 3.102 82 V HA 0.917 5.037 4.120 -0.000 0.000 0.312 82 V C -0.355 175.790 176.094 0.084 0.000 1.135 82 V CA -0.956 61.395 62.300 0.087 0.000 1.022 82 V CB 1.681 33.536 31.823 0.053 0.000 1.056 82 V HN 0.787 nan 8.190 nan 0.000 0.436 83 A N 2.415 125.321 122.820 0.145 0.000 2.312 83 A HA 0.917 5.237 4.320 -0.000 0.000 0.326 83 A C -0.580 177.047 177.584 0.071 0.000 1.172 83 A CA -0.682 51.434 52.037 0.131 0.000 0.821 83 A CB 0.627 19.721 19.000 0.157 0.000 1.166 83 A HN 0.899 nan 8.150 nan 0.000 0.493 84 I N 1.935 122.556 120.570 0.085 0.000 2.411 84 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 84 I C 0.060 176.265 176.117 0.148 0.000 1.012 84 I CA -0.308 61.037 61.300 0.075 0.000 1.119 84 I CB 1.712 39.706 38.000 -0.010 0.000 1.261 84 I HN 0.661 nan 8.210 nan 0.000 0.448 85 K N 7.241 127.690 120.400 0.081 0.000 2.262 85 K HA 0.331 4.651 4.320 -0.000 0.000 0.282 85 K C -0.572 176.075 176.600 0.078 0.000 1.066 85 K CA -0.588 55.754 56.287 0.092 0.000 0.901 85 K CB 0.917 33.456 32.500 0.066 0.000 1.089 85 K HN 0.475 nan 8.250 nan 0.000 0.476 86 K N 4.730 125.211 120.400 0.135 0.000 2.307 86 K HA 0.264 4.584 4.320 -0.000 0.000 0.263 86 K C -0.992 175.712 176.600 0.173 0.000 0.973 86 K CA -0.755 55.608 56.287 0.126 0.000 0.846 86 K CB 1.213 33.811 32.500 0.165 0.000 1.100 86 K HN 0.460 nan 8.250 nan 0.000 0.438 87 V N 1.926 121.970 119.914 0.217 0.000 2.914 87 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 87 V C -0.603 175.690 176.094 0.331 0.000 1.084 87 V CA -1.330 61.119 62.300 0.249 0.000 0.963 87 V CB 1.589 33.499 31.823 0.146 0.000 1.025 87 V HN 0.805 nan 8.190 nan 0.000 0.432 88 L N 2.617 123.980 121.223 0.233 0.000 2.455 88 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 88 L C 0.231 177.089 176.870 -0.019 0.000 1.174 88 L CA 0.473 55.261 54.840 -0.087 0.000 0.869 88 L CB 0.738 42.718 42.059 -0.131 0.000 1.130 88 L HN 0.864 nan 8.230 nan 0.000 0.474 89 Q N 4.840 124.615 119.800 -0.043 0.000 2.303 89 Q HA 0.152 4.491 4.340 -0.000 0.000 0.257 89 Q C -0.708 175.294 176.000 0.003 0.000 0.941 89 Q CA -0.175 55.651 55.803 0.038 0.000 0.931 89 Q CB 1.001 29.808 28.738 0.116 0.000 1.215 89 Q HN 0.632 nan 8.270 nan 0.000 0.437 90 D N 2.434 122.860 120.400 0.044 0.000 2.443 90 D HA -0.070 4.570 4.640 -0.000 0.000 0.234 90 D C 0.835 177.132 176.300 -0.005 0.000 1.172 90 D CA 0.763 54.787 54.000 0.041 0.000 0.878 90 D CB 1.046 41.930 40.800 0.141 0.000 1.204 90 D HN 0.650 nan 8.370 nan 0.000 0.453 91 K N 3.097 123.468 120.400 -0.049 0.000 2.031 91 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 91 K C 2.356 178.874 176.600 -0.137 0.000 1.049 91 K CA 2.013 58.249 56.287 -0.086 0.000 0.939 91 K CB -1.034 31.413 32.500 -0.090 0.000 0.717 91 K HN 0.601 nan 8.250 nan 0.000 0.438 92 R N -0.061 120.288 120.500 -0.252 0.000 2.073 92 R HA 0.300 4.640 4.340 -0.000 0.000 0.229 92 R C 1.231 177.221 176.300 -0.517 0.000 1.120 92 R CA 1.286 57.083 56.100 -0.504 0.000 0.967 92 R CB -0.661 29.110 30.300 -0.881 0.000 0.862 92 R HN 0.511 nan 8.270 nan 0.000 0.436 93 F N 0.100 120.049 119.950 -0.002 0.000 2.461 93 F HA 0.496 5.023 4.527 0.000 0.000 0.332 93 F C 0.803 176.606 175.800 0.004 0.000 1.073 93 F CA -1.277 56.724 58.000 0.002 0.000 1.017 93 F CB 1.034 40.037 39.000 0.005 0.000 1.301 93 F HN -0.133 nan 8.300 nan 0.000 0.492 94 K N 0.892 121.429 120.400 0.228 0.000 2.126 94 K HA 0.093 4.413 4.320 -0.000 0.000 0.257 94 K C -0.335 176.334 176.600 0.115 0.000 1.007 94 K CA -0.546 55.817 56.287 0.127 0.000 0.928 94 K CB 0.685 33.236 32.500 0.085 0.000 1.013 94 K HN 0.548 nan 8.250 nan 0.000 0.473 95 N N 2.348 121.093 118.700 0.074 0.000 2.420 95 N HA -0.016 4.724 4.740 -0.000 0.000 0.262 95 N C 0.866 176.374 175.510 -0.004 0.000 1.144 95 N CA 0.291 53.366 53.050 0.041 0.000 0.952 95 N CB 0.654 39.160 38.487 0.031 0.000 1.081 95 N HN 0.485 nan 8.380 nan 0.000 0.480 96 R N 3.138 123.634 120.500 -0.006 0.000 2.075 96 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 96 R C 1.707 177.989 176.300 -0.031 0.000 1.126 96 R CA 1.385 57.471 56.100 -0.024 0.000 0.963 96 R CB 0.013 30.295 30.300 -0.030 0.000 0.858 96 R HN 0.727 nan 8.270 nan 0.000 0.435 97 E N 0.291 120.480 120.200 -0.017 0.000 2.058 97 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 97 E C 1.963 178.516 176.600 -0.078 0.000 0.997 97 E CA 1.402 57.796 56.400 -0.010 0.000 0.801 97 E CB -0.135 29.578 29.700 0.021 0.000 0.746 97 E HN 0.250 nan 8.360 nan 0.000 0.450 98 L N 1.550 122.703 121.223 -0.117 0.000 2.013 98 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 98 L C 2.610 179.344 176.870 -0.227 0.000 1.073 98 L CA 2.528 57.230 54.840 -0.231 0.000 0.753 98 L CB -0.863 41.004 42.059 -0.319 0.000 0.890 98 L HN 0.307 nan 8.230 nan 0.000 0.432 99 Q N -0.586 119.120 119.800 -0.157 0.000 2.061 99 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 99 Q C 2.258 178.173 176.000 -0.143 0.000 0.984 99 Q CA 2.639 58.365 55.803 -0.128 0.000 0.846 99 Q CB -0.349 28.345 28.738 -0.074 0.000 0.902 99 Q HN 0.667 nan 8.270 nan 0.000 0.421 100 I N 0.219 120.708 120.570 -0.134 0.000 2.286 100 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 100 I C 2.361 178.319 176.117 -0.264 0.000 1.104 100 I CA 0.758 61.955 61.300 -0.172 0.000 1.397 100 I CB -0.140 37.806 38.000 -0.089 0.000 1.072 100 I HN 0.342 nan 8.210 nan 0.000 0.417 101 M N -0.080 119.366 119.600 -0.258 0.000 2.159 101 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 101 M C 2.338 178.501 176.300 -0.229 0.000 1.063 101 M CA 1.631 56.753 55.300 -0.297 0.000 1.110 101 M CB -1.222 31.238 32.600 -0.233 0.000 1.374 101 M HN 0.198 nan 8.290 nan 0.000 0.411 102 R N 0.477 120.860 120.500 -0.195 0.000 2.159 102 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 102 R C 1.992 178.211 176.300 -0.134 0.000 1.131 102 R CA 1.040 57.061 56.100 -0.132 0.000 0.982 102 R CB -0.220 30.009 30.300 -0.119 0.000 0.868 102 R HN 0.471 nan 8.270 nan 0.000 0.453 103 K N 0.193 120.464 120.400 -0.216 0.000 2.366 103 K HA 0.062 4.382 4.320 -0.000 0.000 0.198 103 K C 0.352 176.761 176.600 -0.319 0.000 1.044 103 K CA 0.490 56.596 56.287 -0.300 0.000 0.973 103 K CB 0.205 32.411 32.500 -0.491 0.000 0.767 103 K HN 0.099 nan 8.250 nan 0.000 0.475 104 L N 1.104 122.188 121.223 -0.232 0.000 2.325 104 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 104 L C -0.587 176.291 176.870 0.013 0.000 1.023 104 L CA -0.811 53.991 54.840 -0.063 0.000 0.811 104 L CB 1.280 43.267 42.059 -0.119 0.000 1.249 104 L HN -0.080 nan 8.230 nan 0.000 0.431 105 D N 2.256 122.725 120.400 0.115 0.000 2.470 105 D HA 0.264 4.904 4.640 -0.000 0.000 0.233 105 D C -1.651 174.570 176.300 -0.133 0.000 1.372 105 D CA -0.214 53.780 54.000 -0.011 0.000 0.994 105 D CB 1.138 41.944 40.800 0.009 0.000 1.377 105 D HN 0.564 nan 8.370 nan 0.000 0.586 106 H N 2.463 121.338 119.070 -0.326 0.000 3.085 106 H HA 0.130 4.686 4.556 -0.000 0.000 0.356 106 H C 1.216 176.378 175.328 -0.277 0.000 1.178 106 H CA -0.394 55.369 56.048 -0.475 0.000 1.214 106 H CB 1.701 30.938 29.762 -0.874 0.000 1.881 106 H HN 0.502 nan 8.280 nan 0.000 0.538 107 C N 2.169 121.124 119.300 -0.574 0.000 2.437 107 C HA 0.061 4.521 4.460 -0.000 0.000 0.283 107 C C 1.036 175.946 174.990 -0.133 0.000 1.424 107 C CA 0.677 59.505 59.018 -0.315 0.000 1.782 107 C CB -1.426 26.101 27.740 -0.355 0.000 1.833 107 C HN 0.627 nan 8.230 nan 0.000 0.532 108 N N 0.362 119.107 118.700 0.075 0.000 2.238 108 N HA 0.458 5.198 4.740 -0.000 0.000 0.222 108 N C -0.560 175.002 175.510 0.086 0.000 1.133 108 N CA -0.026 53.080 53.050 0.093 0.000 0.854 108 N CB 0.297 38.840 38.487 0.094 0.000 1.041 108 N HN 0.553 nan 8.380 nan 0.000 0.510 109 I N 0.538 121.163 120.570 0.092 0.000 2.582 109 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 109 I C -0.235 175.898 176.117 0.026 0.000 1.066 109 I CA -1.204 60.147 61.300 0.084 0.000 1.053 109 I CB 2.505 40.556 38.000 0.086 0.000 1.241 109 I HN -0.245 nan 8.210 nan 0.000 0.421 110 V N 6.182 126.123 119.914 0.045 0.000 2.509 110 V HA 0.017 4.136 4.120 -0.000 0.000 0.297 110 V C 0.699 176.774 176.094 -0.033 0.000 1.014 110 V CA 0.326 62.628 62.300 0.004 0.000 1.127 110 V CB 0.279 32.117 31.823 0.026 0.000 0.925 110 V HN 0.646 nan 8.190 nan 0.000 0.480 111 R N 4.038 124.509 120.500 -0.048 0.000 2.357 111 R HA 0.373 4.713 4.340 -0.000 0.000 0.296 111 R C -0.487 175.773 176.300 -0.066 0.000 1.052 111 R CA -0.925 55.131 56.100 -0.072 0.000 0.988 111 R CB 0.875 31.131 30.300 -0.074 0.000 1.025 111 R HN 0.590 nan 8.270 nan 0.000 0.469 112 L N 5.285 126.459 121.223 -0.082 0.000 2.407 112 L HA 0.154 4.494 4.340 -0.000 0.000 0.282 112 L C 0.807 177.628 176.870 -0.081 0.000 1.110 112 L CA 0.619 55.428 54.840 -0.053 0.000 0.863 112 L CB 0.533 42.560 42.059 -0.054 0.000 1.207 112 L HN 0.701 nan 8.230 nan 0.000 0.454 113 R N 3.667 124.103 120.500 -0.106 0.000 2.055 113 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 113 R C -0.435 175.519 176.300 -0.576 0.000 1.135 113 R CA 1.253 57.145 56.100 -0.346 0.000 0.959 113 R CB 0.064 30.199 30.300 -0.276 0.000 0.854 113 R HN 0.571 nan 8.270 nan 0.000 0.431 114 Y N -1.449 118.917 120.300 0.109 0.000 2.625 114 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 114 Y C -0.857 175.175 175.900 0.221 0.000 1.123 114 Y CA -1.668 56.506 58.100 0.122 0.000 1.046 114 Y CB 1.679 40.196 38.460 0.095 0.000 1.299 114 Y HN -0.097 nan 8.280 nan 0.000 0.464 115 F N 0.758 120.841 119.950 0.221 0.000 2.599 115 F HA 0.921 5.448 4.527 -0.000 0.000 0.311 115 F C -1.604 174.258 175.800 0.102 0.000 1.076 115 F CA -1.680 56.343 58.000 0.039 0.000 0.937 115 F CB 1.739 40.670 39.000 -0.114 0.000 1.282 115 F HN 0.345 nan 8.300 nan 0.000 0.460 116 F N -0.256 119.618 119.950 -0.127 0.000 2.685 116 F HA 0.770 5.297 4.527 -0.000 0.000 0.315 116 F C -2.240 173.396 175.800 -0.274 0.000 1.126 116 F CA -2.008 55.860 58.000 -0.220 0.000 0.950 116 F CB 1.206 40.156 39.000 -0.083 0.000 1.360 116 F HN 0.530 nan 8.300 nan 0.000 0.469 117 Y N 0.935 121.410 120.300 0.292 0.000 2.420 117 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 117 Y C 0.268 176.346 175.900 0.298 0.000 1.094 117 Y CA -0.398 57.825 58.100 0.205 0.000 1.126 117 Y CB 2.196 40.759 38.460 0.172 0.000 1.217 117 Y HN 0.885 nan 8.280 nan 0.000 0.462 118 S N 0.143 116.084 115.700 0.402 0.000 2.625 118 S HA 0.835 5.305 4.470 -0.000 0.000 0.271 118 S C -0.860 173.945 174.600 0.341 0.000 1.161 118 S CA -0.657 57.754 58.200 0.351 0.000 0.820 118 S CB 1.554 64.964 63.200 0.351 0.000 1.137 118 S HN 0.801 nan 8.310 nan 0.000 0.470 126 V N 1.404 121.221 119.914 -0.162 0.000 2.439 126 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 126 V C -0.954 175.030 176.094 -0.183 0.000 1.039 126 V CA -0.354 61.906 62.300 -0.067 0.000 0.913 126 V CB 0.260 32.072 31.823 -0.018 0.000 0.983 126 V HN 0.478 nan 8.190 nan 0.000 0.460 127 Y N 3.891 124.287 120.300 0.160 0.000 2.352 127 Y HA 0.576 5.126 4.550 -0.000 0.000 0.339 127 Y C -0.072 175.919 175.900 0.151 0.000 0.992 127 Y CA -0.714 57.467 58.100 0.135 0.000 1.100 127 Y CB 1.927 40.445 38.460 0.096 0.000 1.192 127 Y HN 0.572 nan 8.280 nan 0.000 0.458 128 L N 4.232 125.601 121.223 0.245 0.000 2.305 128 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 128 L C -1.182 175.624 176.870 -0.107 0.000 1.085 128 L CA -0.229 54.628 54.840 0.027 0.000 0.813 128 L CB 0.446 42.541 42.059 0.062 0.000 1.157 128 L HN 0.600 nan 8.230 nan 0.000 0.436 129 N N 5.200 123.667 118.700 -0.389 0.000 2.442 129 N HA 0.524 5.264 4.740 -0.000 0.000 0.274 129 N C -1.484 173.809 175.510 -0.362 0.000 1.002 129 N CA -0.376 52.359 53.050 -0.525 0.000 0.910 129 N CB 1.577 39.250 38.487 -1.356 0.000 1.244 129 N HN 0.510 nan 8.380 nan 0.000 0.492 130 L N 1.991 123.132 121.223 -0.137 0.000 2.272 130 L HA 0.533 4.873 4.340 -0.000 0.000 0.289 130 L C -0.477 176.410 176.870 0.029 0.000 1.032 130 L CA -1.138 53.693 54.840 -0.015 0.000 0.810 130 L CB 1.123 43.180 42.059 -0.004 0.000 1.205 130 L HN 0.175 nan 8.230 nan 0.000 0.422 131 V N 5.686 125.670 119.914 0.118 0.000 2.364 131 V HA 0.408 4.528 4.120 -0.000 0.000 0.272 131 V C 0.212 176.367 176.094 0.103 0.000 1.036 131 V CA -0.183 62.205 62.300 0.148 0.000 0.880 131 V CB 1.296 33.303 31.823 0.308 0.000 0.991 131 V HN 0.534 nan 8.190 nan 0.000 0.460 132 L N 2.897 124.163 121.223 0.073 0.000 2.333 132 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 132 L C -0.216 176.688 176.870 0.056 0.000 1.014 132 L CA -1.102 53.765 54.840 0.045 0.000 0.820 132 L CB 1.841 43.921 42.059 0.035 0.000 1.352 132 L HN 0.407 nan 8.230 nan 0.000 0.421 133 D N 0.697 121.113 120.400 0.028 0.000 2.571 133 D HA -0.062 4.578 4.640 -0.000 0.000 0.231 133 D C -0.898 175.446 176.300 0.073 0.000 1.133 133 D CA 0.733 54.754 54.000 0.035 0.000 0.862 133 D CB 0.382 41.176 40.800 -0.010 0.000 1.179 133 D HN 0.249 nan 8.370 nan 0.000 0.474 134 Y N 1.918 122.210 120.300 -0.014 0.000 2.341 134 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 134 Y C -1.008 174.878 175.900 -0.024 0.000 1.014 134 Y CA -0.616 57.473 58.100 -0.018 0.000 1.111 134 Y CB 0.949 39.405 38.460 -0.008 0.000 1.194 134 Y HN 0.078 nan 8.280 nan 0.000 0.462 135 V N 8.962 128.382 119.914 -0.823 0.000 2.577 135 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 135 V C -1.949 173.638 176.094 -0.845 0.000 1.042 135 V CA -1.409 60.525 62.300 -0.609 0.000 0.872 135 V CB 1.802 33.435 31.823 -0.317 0.000 0.998 135 V HN 0.762 nan 8.190 nan 0.000 0.423 136 P HA 0.117 nan 4.420 nan 0.000 0.224 136 P C 0.265 177.456 177.300 -0.182 0.000 1.157 136 P CA 0.829 63.719 63.100 -0.350 0.000 0.799 136 P CB 1.004 32.692 31.700 -0.020 0.000 0.809 137 E N -0.133 119.961 120.200 -0.177 0.000 2.299 137 E HA 0.461 4.811 4.350 -0.000 0.000 0.260 137 E C -0.099 176.418 176.600 -0.139 0.000 0.944 137 E CA -0.247 56.083 56.400 -0.118 0.000 0.815 137 E CB 2.006 31.647 29.700 -0.098 0.000 1.252 137 E HN 0.006 nan 8.360 nan 0.000 0.418 138 T N -3.304 111.197 114.554 -0.088 0.000 2.906 138 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 138 T C 1.047 175.702 174.700 -0.075 0.000 1.061 138 T CA -0.708 61.339 62.100 -0.088 0.000 1.000 138 T CB 1.048 69.906 68.868 -0.017 0.000 1.103 138 T HN 0.029 nan 8.240 nan 0.000 0.486 139 V N 1.164 121.007 119.914 -0.118 0.000 2.392 139 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 139 V C 2.070 178.186 176.094 0.036 0.000 1.059 139 V CA 2.049 64.297 62.300 -0.087 0.000 1.051 139 V CB -1.301 30.448 31.823 -0.123 0.000 0.658 139 V HN 0.917 nan 8.190 nan 0.000 0.455 140 Y N 1.434 121.702 120.300 -0.052 0.000 2.081 140 Y HA -0.312 4.238 4.550 0.000 0.000 0.280 140 Y C 2.719 178.641 175.900 0.036 0.000 1.163 140 Y CA 2.140 60.242 58.100 0.004 0.000 1.135 140 Y CB -0.200 38.258 38.460 -0.003 0.000 0.970 140 Y HN 0.112 nan 8.280 nan 0.000 0.498 141 R N -0.848 119.733 120.500 0.135 0.000 2.075 141 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 141 R C 2.237 178.560 176.300 0.039 0.000 1.126 141 R CA 1.460 57.596 56.100 0.060 0.000 0.963 141 R CB -0.623 29.743 30.300 0.110 0.000 0.858 141 R HN 0.256 nan 8.270 nan 0.000 0.435 142 V N 1.048 120.996 119.914 0.056 0.000 2.295 142 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 142 V C 2.408 178.635 176.094 0.221 0.000 1.049 142 V CA 2.015 64.394 62.300 0.132 0.000 1.024 142 V CB -0.726 31.147 31.823 0.085 0.000 0.648 142 V HN 0.425 nan 8.190 nan 0.000 0.447 143 A N -0.393 122.488 122.820 0.102 0.000 1.940 143 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 143 A C 2.360 179.993 177.584 0.083 0.000 1.176 143 A CA 2.199 54.291 52.037 0.091 0.000 0.631 143 A CB -0.544 18.473 19.000 0.027 0.000 0.814 143 A HN 0.490 nan 8.150 nan 0.000 0.446 144 R N -1.754 118.734 120.500 -0.020 0.000 2.075 144 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 144 R C 2.181 178.492 176.300 0.018 0.000 1.126 144 R CA 1.656 57.717 56.100 -0.065 0.000 0.963 144 R CB -0.449 29.731 30.300 -0.199 0.000 0.858 144 R HN 0.830 nan 8.270 nan 0.000 0.435 145 H N -1.051 118.012 119.070 -0.012 0.000 2.319 145 H HA -0.203 4.353 4.556 -0.000 0.000 0.297 145 H C 1.520 176.796 175.328 -0.087 0.000 1.097 145 H CA 2.356 58.366 56.048 -0.064 0.000 1.285 145 H CB -0.159 29.531 29.762 -0.120 0.000 1.368 145 H HN 0.251 nan 8.280 nan 0.000 0.495 146 Y N -0.269 120.101 120.300 0.117 0.000 2.181 146 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 146 Y C 3.264 179.151 175.900 -0.023 0.000 1.146 146 Y CA 1.461 59.602 58.100 0.070 0.000 1.164 146 Y CB -0.734 37.781 38.460 0.092 0.000 0.982 146 Y HN 0.271 nan 8.280 nan 0.000 0.515 147 S N 0.519 116.294 115.700 0.125 0.000 2.365 147 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 147 S C 2.080 176.669 174.600 -0.017 0.000 1.039 147 S CA 1.883 60.109 58.200 0.043 0.000 1.033 147 S CB -0.271 62.939 63.200 0.016 0.000 0.887 147 S HN 0.600 nan 8.310 nan 0.000 0.447 148 R N 0.316 120.774 120.500 -0.071 0.000 2.297 148 R HA 0.351 4.691 4.340 -0.000 0.000 0.197 148 R C 1.617 177.833 176.300 -0.139 0.000 0.943 148 R CA 0.825 56.868 56.100 -0.096 0.000 1.038 148 R CB -0.255 29.989 30.300 -0.094 0.000 0.957 148 R HN 0.334 nan 8.270 nan 0.000 0.484 149 A N 1.851 124.556 122.820 -0.191 0.000 2.307 149 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 149 A C 0.093 177.635 177.584 -0.071 0.000 1.228 149 A CA -0.391 51.536 52.037 -0.182 0.000 0.857 149 A CB 0.085 18.899 19.000 -0.310 0.000 0.897 149 A HN 0.222 nan 8.150 nan 0.000 0.495 150 K N 0.085 120.464 120.400 -0.034 0.000 2.975 150 K HA -0.183 4.137 4.320 -0.000 0.000 0.257 150 K C -0.487 176.139 176.600 0.044 0.000 1.005 150 K CA 1.038 57.330 56.287 0.007 0.000 0.738 150 K CB -1.992 30.508 32.500 -0.000 0.000 1.236 150 K HN 0.707 nan 8.250 nan 0.000 0.483 151 Q N 0.059 119.911 119.800 0.087 0.000 2.297 151 Q HA 0.441 4.781 4.340 -0.000 0.000 0.268 151 Q C 0.521 176.661 176.000 0.233 0.000 1.045 151 Q CA -0.432 55.473 55.803 0.170 0.000 0.861 151 Q CB 1.830 30.707 28.738 0.231 0.000 1.344 151 Q HN 0.304 nan 8.270 nan 0.000 0.452 152 T N -1.791 112.872 114.554 0.181 0.000 2.895 152 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 152 T C 0.124 174.805 174.700 -0.032 0.000 1.014 152 T CA -0.919 61.237 62.100 0.094 0.000 1.037 152 T CB 0.976 69.872 68.868 0.048 0.000 1.006 152 T HN 0.399 nan 8.240 nan 0.000 0.468 153 L N 3.408 124.446 121.223 -0.308 0.000 2.559 153 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 153 L C -2.264 174.491 176.870 -0.191 0.000 1.205 153 L CA -1.148 53.326 54.840 -0.611 0.000 0.907 153 L CB -0.436 41.349 42.059 -0.457 0.000 1.153 153 L HN 0.492 nan 8.230 nan 0.000 0.490 154 P HA -0.067 nan 4.420 nan 0.000 0.264 154 P C 0.879 178.171 177.300 -0.013 0.000 1.183 154 P CA -0.086 63.027 63.100 0.021 0.000 0.763 154 P CB 0.519 32.282 31.700 0.104 0.000 0.807 155 V N 3.579 123.479 119.914 -0.024 0.000 2.469 155 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 155 V C 2.083 178.114 176.094 -0.105 0.000 1.064 155 V CA 1.548 63.842 62.300 -0.009 0.000 1.066 155 V CB -0.967 30.873 31.823 0.028 0.000 0.667 155 V HN 0.587 nan 8.190 nan 0.000 0.461 156 I N -0.546 119.903 120.570 -0.203 0.000 2.264 156 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 156 I C 2.160 178.036 176.117 -0.402 0.000 1.111 156 I CA 1.874 62.976 61.300 -0.330 0.000 1.382 156 I CB -0.373 37.381 38.000 -0.410 0.000 1.060 156 I HN 0.320 nan 8.210 nan 0.000 0.418 157 Y N -0.462 119.646 120.300 -0.319 0.000 2.263 157 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 157 Y C 2.527 178.081 175.900 -0.578 0.000 1.130 157 Y CA 1.478 59.195 58.100 -0.639 0.000 1.179 157 Y CB -1.053 37.021 38.460 -0.644 0.000 0.998 157 Y HN -0.005 nan 8.280 nan 0.000 0.532 158 V N 0.274 120.148 119.914 -0.068 0.000 2.287 158 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 158 V C 2.188 178.414 176.094 0.221 0.000 1.053 158 V CA 2.020 64.390 62.300 0.118 0.000 1.027 158 V CB -0.611 31.333 31.823 0.203 0.000 0.646 158 V HN 0.342 nan 8.190 nan 0.000 0.447 159 K N -0.182 120.247 120.400 0.049 0.000 2.009 159 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 159 K C 2.157 178.890 176.600 0.222 0.000 1.049 159 K CA 1.642 57.975 56.287 0.076 0.000 0.929 159 K CB -0.438 31.886 32.500 -0.292 0.000 0.714 159 K HN 0.314 nan 8.250 nan 0.000 0.440 160 L N -0.141 121.069 121.223 -0.022 0.000 2.046 160 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 160 L C 2.462 179.442 176.870 0.184 0.000 1.077 160 L CA 1.215 56.045 54.840 -0.016 0.000 0.747 160 L CB -0.412 41.562 42.059 -0.142 0.000 0.896 160 L HN 0.196 nan 8.230 nan 0.000 0.432 161 Y N -1.530 118.843 120.300 0.121 0.000 2.184 161 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 161 Y C 2.556 178.479 175.900 0.039 0.000 1.129 161 Y CA 0.579 58.718 58.100 0.065 0.000 1.144 161 Y CB -0.623 37.869 38.460 0.055 0.000 0.995 161 Y HN 0.098 nan 8.280 nan 0.000 0.513 162 M N -1.349 118.438 119.600 0.312 0.000 2.132 162 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 162 M C 2.175 178.548 176.300 0.122 0.000 1.065 162 M CA 1.275 56.710 55.300 0.224 0.000 1.122 162 M CB -1.634 31.294 32.600 0.548 0.000 1.365 162 M HN 0.369 nan 8.290 nan 0.000 0.411 163 Y N 1.491 121.708 120.300 -0.138 0.000 2.128 163 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 163 Y C 2.344 178.125 175.900 -0.200 0.000 1.154 163 Y CA 2.018 59.767 58.100 -0.585 0.000 1.149 163 Y CB -0.256 37.744 38.460 -0.766 0.000 0.976 163 Y HN 0.329 nan 8.280 nan 0.000 0.505 164 Q N -0.665 119.141 119.800 0.011 0.000 2.230 164 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 164 Q C 2.107 178.035 176.000 -0.121 0.000 0.963 164 Q CA 1.126 56.904 55.803 -0.041 0.000 0.866 164 Q CB -0.167 28.605 28.738 0.056 0.000 0.931 164 Q HN 0.505 nan 8.270 nan 0.000 0.452 165 L N -0.244 120.878 121.223 -0.168 0.000 2.027 165 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 165 L C 1.724 178.421 176.870 -0.288 0.000 1.074 165 L CA 1.770 56.445 54.840 -0.276 0.000 0.745 165 L CB -0.593 41.226 42.059 -0.399 0.000 0.898 165 L HN 0.051 nan 8.230 nan 0.000 0.433 166 F N 0.265 120.122 119.950 -0.155 0.000 2.161 166 F HA -0.150 4.377 4.527 0.000 0.000 0.300 166 F C 2.707 178.380 175.800 -0.210 0.000 1.089 166 F CA 1.375 59.274 58.000 -0.168 0.000 1.282 166 F CB -0.741 38.166 39.000 -0.155 0.000 1.010 166 F HN 0.081 nan 8.300 nan 0.000 0.485 167 R N 0.151 120.574 120.500 -0.128 0.000 2.073 167 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 167 R C 2.531 178.730 176.300 -0.169 0.000 1.134 167 R CA 1.842 57.861 56.100 -0.136 0.000 0.952 167 R CB -0.753 29.428 30.300 -0.199 0.000 0.850 167 R HN 0.398 nan 8.270 nan 0.000 0.433 168 S N 0.817 116.401 115.700 -0.193 0.000 2.400 168 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 168 S C 2.070 176.584 174.600 -0.144 0.000 1.025 168 S CA 1.001 59.053 58.200 -0.247 0.000 0.993 168 S CB -0.446 62.679 63.200 -0.124 0.000 0.808 168 S HN 0.234 nan 8.310 nan 0.000 0.478 169 L N 1.207 122.333 121.223 -0.161 0.000 2.095 169 L HA 0.087 4.427 4.340 -0.000 0.000 0.204 169 L C 3.225 179.911 176.870 -0.306 0.000 1.080 169 L CA 0.930 55.579 54.840 -0.318 0.000 0.759 169 L CB -0.952 40.930 42.059 -0.295 0.000 0.914 169 L HN 0.437 nan 8.230 nan 0.000 0.439 170 A N -0.257 122.521 122.820 -0.070 0.000 1.917 170 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 170 A C 2.205 179.833 177.584 0.073 0.000 1.182 170 A CA 1.842 53.904 52.037 0.041 0.000 0.633 170 A CB -0.976 18.091 19.000 0.112 0.000 0.819 170 A HN 0.471 nan 8.150 nan 0.000 0.448 171 Y N 1.124 121.369 120.300 -0.092 0.000 2.070 171 Y HA -0.242 4.308 4.550 -0.000 0.000 0.279 171 Y C 2.245 178.220 175.900 0.125 0.000 1.134 171 Y CA 2.359 60.433 58.100 -0.043 0.000 1.113 171 Y CB -0.331 37.952 38.460 -0.296 0.000 0.981 171 Y HN 0.410 nan 8.280 nan 0.000 0.487 172 I N -2.166 118.479 120.570 0.125 0.000 2.286 172 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 172 I C 1.930 178.209 176.117 0.271 0.000 1.115 172 I CA 2.002 63.419 61.300 0.194 0.000 1.392 172 I CB -1.013 37.169 38.000 0.303 0.000 1.065 172 I HN 0.269 nan 8.210 nan 0.000 0.418 173 H N 1.176 120.314 119.070 0.114 0.000 2.491 173 H HA -0.084 4.471 4.556 -0.000 0.000 0.290 173 H C 2.501 177.842 175.328 0.022 0.000 1.050 173 H CA 0.972 57.071 56.048 0.086 0.000 1.309 173 H CB 0.066 29.881 29.762 0.089 0.000 1.392 173 H HN 0.594 nan 8.280 nan 0.000 0.554 174 S N 0.253 115.984 115.700 0.051 0.000 2.489 174 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 174 S C 1.310 175.732 174.600 -0.297 0.000 0.995 174 S CA 0.440 58.552 58.200 -0.146 0.000 0.934 174 S CB -0.360 62.686 63.200 -0.256 0.000 0.771 174 S HN 0.261 nan 8.310 nan 0.000 0.522 175 F N 1.954 121.848 119.950 -0.094 0.000 2.765 175 F HA 0.396 4.923 4.527 0.000 0.000 0.302 175 F C 1.914 177.699 175.800 -0.025 0.000 1.111 175 F CA 0.115 58.066 58.000 -0.082 0.000 1.359 175 F CB -0.117 38.807 39.000 -0.128 0.000 1.097 175 F HN 0.375 nan 8.300 nan 0.000 0.577 176 G N 1.398 110.279 108.800 0.134 0.000 2.168 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 176 G C 0.230 175.203 174.900 0.122 0.000 0.997 176 G CA -0.041 45.117 45.100 0.096 0.000 0.708 176 G HN 0.353 nan 8.290 nan 0.000 0.520 177 I N 0.436 121.128 120.570 0.203 0.000 2.342 177 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 177 I C 0.822 177.118 176.117 0.298 0.000 1.010 177 I CA -0.674 60.751 61.300 0.208 0.000 1.308 177 I CB 1.300 39.421 38.000 0.201 0.000 1.400 177 I HN 0.213 nan 8.210 nan 0.000 0.488 178 C N 6.899 126.328 119.300 0.214 0.000 2.303 178 C HA 0.262 4.722 4.460 -0.000 0.000 0.326 178 C C 1.765 176.891 174.990 0.227 0.000 1.285 178 C CA -0.417 58.749 59.018 0.245 0.000 1.675 178 C CB 0.329 28.160 27.740 0.152 0.000 2.289 178 C HN 0.877 nan 8.230 nan 0.000 0.512 179 H N 4.014 123.173 119.070 0.148 0.000 2.326 179 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 179 H C 1.192 176.502 175.328 -0.031 0.000 1.081 179 H CA 2.149 58.177 56.048 -0.034 0.000 1.334 179 H CB 0.101 29.759 29.762 -0.173 0.000 1.385 179 H HN 0.888 nan 8.280 nan 0.000 0.504 180 R N -0.166 120.426 120.500 0.152 0.000 3.936 180 R HA -0.164 4.176 4.340 -0.000 0.000 0.366 180 R C -0.746 175.609 176.300 0.092 0.000 1.158 180 R CA 0.975 57.124 56.100 0.081 0.000 0.969 180 R CB -1.890 28.427 30.300 0.029 0.000 1.504 180 R HN 0.352 nan 8.270 nan 0.000 0.538 181 D N 0.157 120.709 120.400 0.253 0.000 3.671 181 D HA 0.159 4.799 4.640 -0.000 0.000 0.291 181 D C -0.574 175.827 176.300 0.169 0.000 1.373 181 D CA -0.288 53.824 54.000 0.186 0.000 0.753 181 D CB 0.303 41.161 40.800 0.097 0.000 1.338 181 D HN 0.044 nan 8.370 nan 0.000 0.690 182 I N 2.657 123.262 120.570 0.059 0.000 2.436 182 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 182 I C 0.641 176.624 176.117 -0.223 0.000 1.083 182 I CA 0.440 61.633 61.300 -0.177 0.000 1.372 182 I CB 0.061 37.979 38.000 -0.138 0.000 1.408 182 I HN 0.225 nan 8.210 nan 0.000 0.516 183 K N 6.360 126.547 120.400 -0.355 0.000 2.575 183 K HA 0.504 4.824 4.320 -0.000 0.000 0.279 183 K C -2.886 173.462 176.600 -0.419 0.000 0.969 183 K CA -1.447 54.449 56.287 -0.651 0.000 0.868 183 K CB 1.431 33.611 32.500 -0.533 0.000 1.457 183 K HN -0.114 nan 8.250 nan 0.000 0.426 184 P HA -0.196 nan 4.420 nan 0.000 0.216 184 P C 0.946 178.214 177.300 -0.053 0.000 1.150 184 P CA 1.434 64.467 63.100 -0.111 0.000 0.843 184 P CB 0.169 31.916 31.700 0.078 0.000 0.787 185 Q N -1.361 118.391 119.800 -0.080 0.000 2.291 185 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 185 Q C 0.959 176.862 176.000 -0.162 0.000 0.976 185 Q CA 0.895 56.609 55.803 -0.148 0.000 0.875 185 Q CB -0.399 28.171 28.738 -0.280 0.000 0.927 185 Q HN 0.281 nan 8.270 nan 0.000 0.450 186 N N -0.244 118.348 118.700 -0.181 0.000 2.268 186 N HA 0.122 4.862 4.740 -0.000 0.000 0.204 186 N C -0.816 174.563 175.510 -0.217 0.000 1.124 186 N CA 0.280 53.214 53.050 -0.193 0.000 0.838 186 N CB 0.616 38.992 38.487 -0.185 0.000 0.994 186 N HN 0.147 nan 8.380 nan 0.000 0.489 187 L N 1.528 122.629 121.223 -0.203 0.000 2.301 187 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 187 L C -0.179 176.563 176.870 -0.213 0.000 1.022 187 L CA -0.423 54.288 54.840 -0.215 0.000 0.854 187 L CB 1.068 42.993 42.059 -0.223 0.000 1.226 187 L HN -0.228 nan 8.230 nan 0.000 0.429 188 L N 4.403 125.502 121.223 -0.207 0.000 2.375 188 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 188 L C -0.287 176.434 176.870 -0.248 0.000 1.107 188 L CA -0.431 54.279 54.840 -0.216 0.000 0.806 188 L CB 1.306 43.240 42.059 -0.208 0.000 1.146 188 L HN 0.479 nan 8.230 nan 0.000 0.447 189 L N 1.891 122.962 121.223 -0.254 0.000 2.401 189 L HA 0.423 4.763 4.340 -0.000 0.000 0.266 189 L C -0.766 175.999 176.870 -0.175 0.000 0.991 189 L CA -0.605 54.074 54.840 -0.267 0.000 0.818 189 L CB 2.584 44.418 42.059 -0.376 0.000 1.321 189 L HN 0.545 nan 8.230 nan 0.000 0.413 190 D N 4.173 124.506 120.400 -0.112 0.000 2.317 190 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 190 D C -1.776 174.522 176.300 -0.005 0.000 1.112 190 D CA -1.628 52.337 54.000 -0.057 0.000 0.840 190 D CB 2.358 43.138 40.800 -0.034 0.000 1.078 190 D HN 0.249 nan 8.370 nan 0.000 0.486 191 P HA -0.075 nan 4.420 nan 0.000 0.221 191 P C 0.534 177.868 177.300 0.058 0.000 1.150 191 P CA 0.753 63.864 63.100 0.018 0.000 0.800 191 P CB 0.730 32.420 31.700 -0.016 0.000 0.787 192 D N -0.420 120.007 120.400 0.045 0.000 2.183 192 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 192 D C 1.862 178.201 176.300 0.065 0.000 0.962 192 D CA 1.897 55.929 54.000 0.053 0.000 0.849 192 D CB -0.427 40.393 40.800 0.034 0.000 0.978 192 D HN 0.318 nan 8.370 nan 0.000 0.488 193 T N -2.562 112.026 114.554 0.058 0.000 3.022 193 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 193 T C 1.304 176.055 174.700 0.085 0.000 1.060 193 T CA 0.670 62.801 62.100 0.051 0.000 1.013 193 T CB 0.577 69.458 68.868 0.022 0.000 0.982 193 T HN 0.140 nan 8.240 nan 0.000 0.508 194 A N 0.310 123.218 122.820 0.147 0.000 2.847 194 A HA -0.103 4.216 4.320 -0.000 0.000 0.263 194 A C 0.443 178.162 177.584 0.225 0.000 1.391 194 A CA 0.655 52.860 52.037 0.280 0.000 0.866 194 A CB -2.695 16.481 19.000 0.292 0.000 1.057 194 A HN 0.631 nan 8.150 nan 0.000 0.673 195 V N 0.003 119.971 119.914 0.090 0.000 2.637 195 V HA 0.426 4.546 4.120 -0.000 0.000 0.296 195 V C 0.600 176.683 176.094 -0.018 0.000 1.046 195 V CA 0.840 63.157 62.300 0.027 0.000 1.066 195 V CB 1.481 33.290 31.823 -0.023 0.000 0.968 195 V HN 0.675 nan 8.190 nan 0.000 0.483 196 L N 6.225 127.431 121.223 -0.029 0.000 2.322 196 L HA 0.603 4.943 4.340 -0.000 0.000 0.281 196 L C -0.366 176.448 176.870 -0.094 0.000 1.014 196 L CA -0.380 54.389 54.840 -0.117 0.000 0.815 196 L CB 1.210 43.202 42.059 -0.112 0.000 1.247 196 L HN 0.565 nan 8.230 nan 0.000 0.421 197 K N 5.205 125.535 120.400 -0.117 0.000 2.345 197 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 197 K C -1.233 175.314 176.600 -0.089 0.000 0.934 197 K CA -0.915 55.325 56.287 -0.078 0.000 0.801 197 K CB 2.412 34.873 32.500 -0.066 0.000 1.137 197 K HN 0.421 nan 8.250 nan 0.000 0.424 198 L N 4.016 125.206 121.223 -0.054 0.000 2.416 198 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 198 L C -0.269 176.634 176.870 0.055 0.000 1.161 198 L CA 0.222 55.014 54.840 -0.080 0.000 0.845 198 L CB 0.164 42.163 42.059 -0.100 0.000 1.119 198 L HN 0.918 nan 8.230 nan 0.000 0.464 199 C N 1.895 121.183 119.300 -0.020 0.000 3.235 199 C HA 0.689 5.149 4.460 -0.000 0.000 0.351 199 C C -0.226 174.797 174.990 0.055 0.000 1.520 199 C CA -0.769 58.298 59.018 0.082 0.000 1.474 199 C CB 1.332 29.049 27.740 -0.039 0.000 2.019 199 C HN 0.954 nan 8.230 nan 0.000 0.446 200 D N -0.306 120.142 120.400 0.081 0.000 3.908 200 D HA -0.166 4.473 4.640 -0.000 0.000 0.237 200 D C -0.550 175.691 176.300 -0.099 0.000 1.091 200 D CA 0.480 54.491 54.000 0.019 0.000 1.147 200 D CB -0.908 39.860 40.800 -0.053 0.000 0.857 200 D HN 0.618 nan 8.370 nan 0.000 0.410 201 F N 0.362 120.281 119.950 -0.051 0.000 2.660 201 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 201 F C 2.269 177.988 175.800 -0.135 0.000 1.132 201 F CA 0.300 58.214 58.000 -0.143 0.000 1.372 201 F CB 0.541 39.503 39.000 -0.064 0.000 1.003 201 F HN 0.378 nan 8.300 nan 0.000 0.524 202 G N -0.408 108.390 108.800 -0.005 0.000 2.498 202 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 202 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 202 G C 1.556 176.441 174.900 -0.025 0.000 1.119 202 G CA 1.215 46.326 45.100 0.018 0.000 0.766 202 G HN 0.439 nan 8.290 nan 0.000 0.552 203 S N -1.158 114.474 115.700 -0.114 0.000 2.603 203 S HA 0.648 5.118 4.470 -0.000 0.000 0.232 203 S C 1.053 175.590 174.600 -0.104 0.000 1.016 203 S CA 0.481 58.629 58.200 -0.087 0.000 0.976 203 S CB 0.454 63.611 63.200 -0.073 0.000 0.921 203 S HN 0.508 nan 8.310 nan 0.000 0.516 204 A N 1.875 124.604 122.820 -0.152 0.000 2.483 204 A HA 0.593 4.913 4.320 -0.000 0.000 0.238 204 A C 0.115 177.714 177.584 0.026 0.000 1.070 204 A CA -0.045 51.953 52.037 -0.065 0.000 0.770 204 A CB 0.220 19.261 19.000 0.069 0.000 1.008 204 A HN 0.609 nan 8.150 nan 0.000 0.497 205 K N 1.235 121.668 120.400 0.056 0.000 2.557 205 K HA 0.300 4.620 4.320 -0.000 0.000 0.257 205 K C -0.796 175.835 176.600 0.052 0.000 0.933 205 K CA -0.473 55.837 56.287 0.039 0.000 0.820 205 K CB 1.283 33.793 32.500 0.016 0.000 1.330 205 K HN 0.820 nan 8.250 nan 0.000 0.432 206 Q N 4.926 124.746 119.800 0.034 0.000 2.262 206 Q HA 0.131 4.471 4.340 -0.000 0.000 0.272 206 Q C -1.051 174.951 176.000 0.004 0.000 1.076 206 Q CA -0.044 55.779 55.803 0.034 0.000 0.905 206 Q CB 0.463 29.217 28.738 0.027 0.000 1.182 206 Q HN 0.503 nan 8.270 nan 0.000 0.390 207 L N 5.282 126.504 121.223 -0.001 0.000 2.260 207 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 207 L C -0.741 176.099 176.870 -0.050 0.000 1.057 207 L CA -0.849 53.962 54.840 -0.048 0.000 0.811 207 L CB 1.160 43.185 42.059 -0.058 0.000 1.184 207 L HN 0.503 nan 8.230 nan 0.000 0.429 208 V N 4.542 124.417 119.914 -0.065 0.000 2.370 208 V HA 0.316 4.436 4.120 -0.000 0.000 0.283 208 V C 0.616 176.668 176.094 -0.070 0.000 1.023 208 V CA -0.824 61.444 62.300 -0.053 0.000 0.857 208 V CB 1.549 33.347 31.823 -0.041 0.000 0.985 208 V HN 0.707 nan 8.190 nan 0.000 0.443 209 R N 2.754 123.219 120.500 -0.058 0.000 2.523 209 R HA 0.128 4.468 4.340 -0.000 0.000 0.281 209 R C 1.459 177.726 176.300 -0.055 0.000 0.969 209 R CA 1.461 57.526 56.100 -0.058 0.000 1.093 209 R CB 0.043 30.319 30.300 -0.040 0.000 0.917 209 R HN 1.198 nan 8.270 nan 0.000 0.408 210 G N 3.050 111.813 108.800 -0.062 0.000 2.284 210 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 210 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 210 G C 0.040 174.903 174.900 -0.062 0.000 0.997 210 G CA 0.459 45.526 45.100 -0.054 0.000 0.621 210 G HN 0.631 nan 8.290 nan 0.000 0.534 211 E N 1.867 122.022 120.200 -0.075 0.000 2.167 211 E HA 0.448 4.798 4.350 -0.000 0.000 0.284 211 E C -2.262 174.267 176.600 -0.118 0.000 1.016 211 E CA -1.854 54.498 56.400 -0.080 0.000 0.817 211 E CB 1.221 30.879 29.700 -0.070 0.000 1.080 211 E HN 0.205 nan 8.360 nan 0.000 0.397 212 P HA 0.065 nan 4.420 nan 0.000 0.271 212 P C -1.070 176.129 177.300 -0.170 0.000 1.218 212 P CA -0.187 62.834 63.100 -0.132 0.000 0.780 212 P CB 0.664 32.315 31.700 -0.081 0.000 0.901 213 N N 0.521 119.074 118.700 -0.244 0.000 2.269 213 N HA 0.272 5.012 4.740 -0.000 0.000 0.304 213 N C -0.623 174.815 175.510 -0.121 0.000 1.072 213 N CA -0.700 52.209 53.050 -0.235 0.000 0.802 213 N CB 1.923 40.121 38.487 -0.481 0.000 1.348 213 N HN 0.192 nan 8.380 nan 0.000 0.484 214 V N 0.177 119.993 119.914 -0.163 0.000 2.694 214 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 214 V C 1.485 177.470 176.094 -0.181 0.000 1.054 214 V CA 0.208 62.281 62.300 -0.377 0.000 1.161 214 V CB 0.566 31.841 31.823 -0.914 0.000 0.916 214 V HN 0.860 nan 8.190 nan 0.000 0.490 215 S N 3.015 118.603 115.700 -0.186 0.000 2.496 215 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 215 S C 1.134 175.694 174.600 -0.066 0.000 0.996 215 S CA 0.670 58.855 58.200 -0.025 0.000 0.927 215 S CB -0.600 62.623 63.200 0.039 0.000 0.774 215 S HN 1.248 nan 8.310 nan 0.000 0.524 216 Y N 1.968 122.285 120.300 0.027 0.000 2.596 216 Y HA 0.628 5.178 4.550 -0.000 0.000 0.316 216 Y C 0.002 175.896 175.900 -0.009 0.000 1.156 216 Y CA -2.843 55.257 58.100 0.001 0.000 1.300 216 Y CB -1.656 36.809 38.460 0.008 0.000 1.130 216 Y HN 0.263 nan 8.280 nan 0.000 0.518 217 I N -2.644 117.973 120.570 0.079 0.000 2.918 217 I HA 0.685 4.855 4.170 -0.000 0.000 0.316 217 I C 0.438 176.566 176.117 0.019 0.000 1.001 217 I CA -1.715 59.618 61.300 0.056 0.000 1.142 217 I CB 0.704 38.704 38.000 0.000 0.000 1.356 217 I HN 0.132 nan 8.210 nan 0.000 0.524 218 C N 1.021 120.348 119.300 0.044 0.000 0.168 218 C HA -0.030 4.430 4.460 -0.000 0.000 0.017 218 C C 0.318 175.369 174.990 0.102 0.000 0.171 218 C CA -0.221 58.844 59.018 0.079 0.000 0.499 218 C CB -1.862 25.914 27.740 0.059 0.000 3.212 218 C HN 1.069 nan 8.230 nan 0.000 1.118 219 S N 2.824 118.620 115.700 0.161 0.000 2.565 219 S HA 0.585 5.055 4.470 -0.000 0.000 0.290 219 S C -0.020 174.676 174.600 0.160 0.000 1.150 219 S CA -0.652 57.636 58.200 0.148 0.000 1.058 219 S CB 1.424 64.723 63.200 0.164 0.000 1.032 219 S HN 0.845 nan 8.310 nan 0.000 0.510 220 R N 1.218 121.723 120.500 0.008 0.000 2.478 220 R HA -0.114 4.226 4.340 -0.000 0.000 0.281 220 R C -0.233 175.923 176.300 -0.240 0.000 0.939 220 R CA 1.414 57.436 56.100 -0.130 0.000 1.120 220 R CB -0.390 29.719 30.300 -0.319 0.000 0.885 220 R HN 0.989 nan 8.270 nan 0.000 0.415 221 Y N 0.483 120.701 120.300 -0.136 0.000 3.292 221 Y HA -0.421 4.129 4.550 0.000 0.000 0.425 221 Y C 0.503 176.128 175.900 -0.459 0.000 1.369 221 Y CA 0.886 58.734 58.100 -0.419 0.000 2.058 221 Y CB -1.468 36.464 38.460 -0.879 0.000 0.895 221 Y HN 0.656 nan 8.280 nan 0.000 0.449 222 Y N 0.833 121.356 120.300 0.373 0.000 2.467 222 Y HA 0.274 4.824 4.550 -0.000 0.000 0.250 222 Y C 0.894 177.038 175.900 0.407 0.000 1.155 222 Y CA -0.432 57.885 58.100 0.361 0.000 1.249 222 Y CB 0.244 38.845 38.460 0.234 0.000 1.146 222 Y HN -0.093 nan 8.280 nan 0.000 0.524 223 R N 1.319 122.033 120.500 0.356 0.000 2.389 223 R HA 0.511 4.850 4.340 -0.000 0.000 0.295 223 R C 0.306 176.587 176.300 -0.032 0.000 1.075 223 R CA -0.263 55.938 56.100 0.168 0.000 1.005 223 R CB 0.671 31.006 30.300 0.058 0.000 0.987 223 R HN 0.122 nan 8.270 nan 0.000 0.452 224 A N 5.372 128.007 122.820 -0.308 0.000 2.498 224 A HA 0.150 4.470 4.320 -0.000 0.000 0.239 224 A C -1.318 175.872 177.584 -0.656 0.000 1.068 224 A CA -1.260 50.184 52.037 -0.989 0.000 0.766 224 A CB 0.034 18.736 19.000 -0.497 0.000 1.003 224 A HN 0.557 nan 8.150 nan 0.000 0.497 225 P HA -0.232 nan 4.420 nan 0.000 0.216 225 P C 1.209 178.476 177.300 -0.054 0.000 1.150 225 P CA 1.675 64.606 63.100 -0.281 0.000 0.837 225 P CB -0.022 31.549 31.700 -0.214 0.000 0.786 226 E N 0.730 120.826 120.200 -0.173 0.000 2.160 226 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 226 E C 2.034 178.612 176.600 -0.036 0.000 0.991 226 E CA 1.187 57.534 56.400 -0.087 0.000 0.810 226 E CB -1.313 28.337 29.700 -0.082 0.000 0.742 226 E HN 0.303 nan 8.360 nan 0.000 0.466 227 L N 0.348 121.499 121.223 -0.120 0.000 2.131 227 L HA -0.024 4.316 4.340 -0.000 0.000 0.206 227 L C 2.807 179.639 176.870 -0.064 0.000 1.087 227 L CA 0.648 55.414 54.840 -0.123 0.000 0.767 227 L CB -0.401 41.532 42.059 -0.209 0.000 0.917 227 L HN 0.022 nan 8.230 nan 0.000 0.441 228 I N -0.552 119.980 120.570 -0.064 0.000 2.208 228 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 228 I C 2.104 178.120 176.117 -0.167 0.000 1.097 228 I CA 1.647 62.889 61.300 -0.096 0.000 1.363 228 I CB -0.312 37.618 38.000 -0.116 0.000 1.051 228 I HN 0.090 nan 8.210 nan 0.000 0.413 229 F N 0.885 120.702 119.950 -0.221 0.000 2.641 229 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 229 F C 1.854 177.460 175.800 -0.322 0.000 1.146 229 F CA 0.940 58.704 58.000 -0.394 0.000 1.464 229 F CB -0.246 38.486 39.000 -0.448 0.000 1.101 229 F HN 0.245 nan 8.300 nan 0.000 0.585 230 G N 0.160 108.953 108.800 -0.011 0.000 2.132 230 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.234 230 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.234 230 G C 0.332 175.270 174.900 0.063 0.000 0.989 230 G CA -0.262 44.857 45.100 0.031 0.000 0.676 230 G HN 0.614 nan 8.290 nan 0.000 0.522 231 A N -0.558 122.304 122.820 0.069 0.000 2.531 231 A HA 0.614 4.934 4.320 -0.000 0.000 0.236 231 A C 1.293 178.996 177.584 0.198 0.000 1.062 231 A CA 1.756 53.858 52.037 0.108 0.000 0.760 231 A CB 0.519 19.583 19.000 0.108 0.000 0.995 231 A HN 0.889 nan 8.150 nan 0.000 0.501 232 T N -0.444 114.177 114.554 0.110 0.000 3.003 232 T HA 0.106 4.455 4.350 -0.000 0.000 0.261 232 T C 0.235 174.837 174.700 -0.163 0.000 1.003 232 T CA 0.611 62.728 62.100 0.028 0.000 0.917 232 T CB -0.157 68.713 68.868 0.003 0.000 1.084 232 T HN 0.848 nan 8.240 nan 0.000 0.522 233 D N 0.614 120.947 120.400 -0.112 0.000 2.623 233 D HA 0.105 4.745 4.640 -0.000 0.000 0.252 233 D C 0.265 176.477 176.300 -0.146 0.000 1.294 233 D CA -0.622 53.274 54.000 -0.174 0.000 0.824 233 D CB -0.999 39.754 40.800 -0.078 0.000 1.070 233 D HN 0.505 nan 8.370 nan 0.000 0.487 234 Y N 0.549 120.824 120.300 -0.041 0.000 2.330 234 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 234 Y C 0.981 176.859 175.900 -0.036 0.000 1.278 234 Y CA -0.856 57.222 58.100 -0.037 0.000 1.453 234 Y CB 0.065 38.503 38.460 -0.037 0.000 1.342 234 Y HN -0.049 nan 8.280 nan 0.000 0.590 235 T N -2.800 111.862 114.554 0.181 0.000 2.870 235 T HA 0.297 4.647 4.350 -0.000 0.000 0.277 235 T C 0.794 175.562 174.700 0.114 0.000 1.000 235 T CA -0.465 61.681 62.100 0.077 0.000 0.982 235 T CB 1.092 69.977 68.868 0.027 0.000 1.249 235 T HN 0.646 nan 8.240 nan 0.000 0.589 236 S N 0.703 116.373 115.700 -0.051 0.000 2.465 236 S HA -0.101 4.369 4.470 -0.000 0.000 0.241 236 S C 2.157 176.690 174.600 -0.111 0.000 1.000 236 S CA 1.221 59.271 58.200 -0.250 0.000 0.964 236 S CB -0.807 61.911 63.200 -0.803 0.000 0.763 236 S HN 0.899 nan 8.310 nan 0.000 0.512 237 S N 2.058 117.774 115.700 0.026 0.000 2.500 237 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 237 S C 1.772 176.499 174.600 0.212 0.000 0.989 237 S CA 0.845 59.132 58.200 0.145 0.000 0.951 237 S CB -0.959 62.320 63.200 0.130 0.000 0.759 237 S HN 0.749 nan 8.310 nan 0.000 0.523 238 I N -0.202 120.470 120.570 0.169 0.000 2.286 238 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 238 I C 1.662 177.934 176.117 0.257 0.000 1.115 238 I CA 1.724 63.123 61.300 0.164 0.000 1.392 238 I CB -0.566 37.429 38.000 -0.008 0.000 1.065 238 I HN -0.025 nan 8.210 nan 0.000 0.418 239 D N 1.326 121.884 120.400 0.264 0.000 2.178 239 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 239 D C 2.443 178.919 176.300 0.293 0.000 0.980 239 D CA 1.328 55.499 54.000 0.286 0.000 0.842 239 D CB -0.156 40.891 40.800 0.411 0.000 0.948 239 D HN 0.346 nan 8.370 nan 0.000 0.472 240 V N 0.533 120.661 119.914 0.356 0.000 2.453 240 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 240 V C 2.128 178.430 176.094 0.346 0.000 1.048 240 V CA 0.971 63.493 62.300 0.370 0.000 1.049 240 V CB -0.383 31.649 31.823 0.349 0.000 0.672 240 V HN 0.391 nan 8.190 nan 0.000 0.457 241 W N 1.191 122.605 121.300 0.189 0.000 2.333 241 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 241 W C 2.490 179.138 176.519 0.216 0.000 1.215 241 W CA 2.146 59.605 57.345 0.190 0.000 1.278 241 W CB -0.529 29.028 29.460 0.161 0.000 1.154 241 W HN 0.314 nan 8.180 nan 0.000 0.486 242 S N 1.016 116.994 115.700 0.463 0.000 2.374 242 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 242 S C 2.104 176.803 174.600 0.166 0.000 1.037 242 S CA 1.997 60.414 58.200 0.362 0.000 1.024 242 S CB -0.851 62.523 63.200 0.290 0.000 0.861 242 S HN 0.389 nan 8.310 nan 0.000 0.456 243 A N 1.378 124.250 122.820 0.086 0.000 1.930 243 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 243 A C 2.351 179.936 177.584 0.001 0.000 1.175 243 A CA 1.654 53.659 52.037 -0.053 0.000 0.627 243 A CB -1.395 17.481 19.000 -0.207 0.000 0.815 243 A HN 0.521 nan 8.150 nan 0.000 0.443 244 G N -0.706 108.120 108.800 0.045 0.000 2.440 244 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 244 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 244 G C 1.560 176.393 174.900 -0.111 0.000 1.154 244 G CA 1.365 46.433 45.100 -0.054 0.000 0.767 244 G HN 0.530 nan 8.290 nan 0.000 0.552 245 C N -0.105 119.136 119.300 -0.099 0.000 2.425 245 C HA 0.024 4.484 4.460 -0.000 0.000 0.277 245 C C 3.046 178.108 174.990 0.120 0.000 1.280 245 C CA 0.580 59.592 59.018 -0.009 0.000 1.744 245 C CB -0.920 26.939 27.740 0.198 0.000 1.989 245 C HN 0.291 nan 8.230 nan 0.000 0.491 246 V N 0.973 120.967 119.914 0.133 0.000 2.307 246 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 246 V C 2.375 178.498 176.094 0.048 0.000 1.045 246 V CA 2.029 64.381 62.300 0.087 0.000 1.024 246 V CB -0.790 31.013 31.823 -0.033 0.000 0.651 246 V HN 0.532 nan 8.190 nan 0.000 0.449 247 L N 1.125 122.355 121.223 0.013 0.000 1.970 247 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 247 L C 2.503 179.359 176.870 -0.024 0.000 1.071 247 L CA 2.581 57.419 54.840 -0.004 0.000 0.751 247 L CB -1.065 40.976 42.059 -0.029 0.000 0.889 247 L HN 0.210 nan 8.230 nan 0.000 0.432 248 A N -0.680 122.137 122.820 -0.005 0.000 1.903 248 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 248 A C 2.337 179.989 177.584 0.112 0.000 1.191 248 A CA 2.220 54.336 52.037 0.130 0.000 0.638 248 A CB -1.013 18.017 19.000 0.051 0.000 0.823 248 A HN 0.690 nan 8.150 nan 0.000 0.451 249 E N -0.365 119.862 120.200 0.045 0.000 2.085 249 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 249 E C 1.924 178.559 176.600 0.059 0.000 0.994 249 E CA 1.250 57.681 56.400 0.050 0.000 0.801 249 E CB -0.214 29.553 29.700 0.111 0.000 0.743 249 E HN 0.656 nan 8.360 nan 0.000 0.453 250 L N 0.271 121.527 121.223 0.056 0.000 2.156 250 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 250 L C 2.421 179.307 176.870 0.027 0.000 1.095 250 L CA 0.612 55.478 54.840 0.044 0.000 0.770 250 L CB -0.221 41.874 42.059 0.060 0.000 0.914 250 L HN 0.251 nan 8.230 nan 0.000 0.439 251 L N -0.832 120.402 121.223 0.019 0.000 2.131 251 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 251 L C 2.316 179.251 176.870 0.108 0.000 1.087 251 L CA 0.898 55.739 54.840 0.002 0.000 0.767 251 L CB -0.227 41.725 42.059 -0.179 0.000 0.917 251 L HN 0.225 nan 8.230 nan 0.000 0.441 252 L N -0.799 120.521 121.223 0.162 0.000 2.270 252 L HA 0.103 4.443 4.340 -0.000 0.000 0.210 252 L C 1.605 178.511 176.870 0.061 0.000 1.104 252 L CA 0.822 55.743 54.840 0.135 0.000 0.804 252 L CB -0.357 41.746 42.059 0.073 0.000 0.937 252 L HN 0.477 nan 8.230 nan 0.000 0.450 253 G N 0.121 108.949 108.800 0.047 0.000 2.157 253 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 253 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 253 G C 0.090 174.996 174.900 0.010 0.000 0.979 253 G CA 0.386 45.507 45.100 0.034 0.000 0.650 253 G HN 0.503 nan 8.290 nan 0.000 0.529 254 Q N -1.750 118.044 119.800 -0.009 0.000 2.647 254 Q HA 0.571 4.911 4.340 -0.000 0.000 0.283 254 Q C -3.421 172.519 176.000 -0.099 0.000 0.943 254 Q CA -1.975 53.798 55.803 -0.050 0.000 0.813 254 Q CB 1.120 29.818 28.738 -0.068 0.000 1.477 254 Q HN 0.086 nan 8.270 nan 0.000 0.393 255 P HA 0.076 nan 4.420 nan 0.000 0.265 255 P C 0.052 177.157 177.300 -0.326 0.000 1.193 255 P CA 0.088 63.008 63.100 -0.299 0.000 0.765 255 P CB 0.557 31.837 31.700 -0.699 0.000 0.823 256 I N 1.765 122.099 120.570 -0.393 0.000 2.500 256 I HA -0.043 4.127 4.170 -0.000 0.000 0.252 256 I C 0.042 175.829 176.117 -0.550 0.000 1.142 256 I CA 1.025 61.982 61.300 -0.571 0.000 1.451 256 I CB 0.188 37.688 38.000 -0.833 0.000 1.093 256 I HN 0.102 nan 8.210 nan 0.000 0.430 257 F N 2.750 122.617 119.950 -0.138 0.000 2.530 257 F HA 0.456 4.983 4.527 -0.000 0.000 0.318 257 F C -2.227 173.494 175.800 -0.131 0.000 1.356 257 F CA -3.487 54.466 58.000 -0.077 0.000 1.135 257 F CB -0.620 38.419 39.000 0.064 0.000 1.315 257 F HN -0.068 nan 8.300 nan 0.000 0.549 258 P HA 0.523 nan 4.420 nan 0.000 0.273 258 P C 0.102 177.455 177.300 0.089 0.000 1.250 258 P CA -0.014 62.948 63.100 -0.231 0.000 0.793 258 P CB 1.684 33.206 31.700 -0.297 0.000 1.011 259 G N 0.201 109.147 108.800 0.243 0.000 2.277 259 G HA2 0.031 3.991 3.960 -0.000 0.000 0.272 259 G HA3 0.031 3.991 3.960 -0.000 0.000 0.272 259 G C -0.427 174.589 174.900 0.194 0.000 1.692 259 G CA -0.507 44.698 45.100 0.176 0.000 0.926 259 G HN 0.336 nan 8.290 nan 0.000 0.720 260 D N -0.138 120.330 120.400 0.112 0.000 2.349 260 D HA 0.151 4.791 4.640 -0.000 0.000 0.215 260 D C 1.598 177.914 176.300 0.026 0.000 1.016 260 D CA 1.324 55.360 54.000 0.060 0.000 0.870 260 D CB 0.655 41.481 40.800 0.043 0.000 0.917 260 D HN 0.701 nan 8.370 nan 0.000 0.524 261 S N -1.701 114.015 115.700 0.028 0.000 2.566 261 S HA 0.567 5.037 4.470 -0.000 0.000 0.298 261 S C 1.338 175.938 174.600 -0.000 0.000 1.083 261 S CA -0.436 57.765 58.200 0.002 0.000 0.978 261 S CB 2.047 65.240 63.200 -0.011 0.000 1.073 261 S HN -0.029 nan 8.310 nan 0.000 0.491 262 G N 0.940 109.724 108.800 -0.027 0.000 2.442 262 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 262 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 262 G C 1.147 176.010 174.900 -0.061 0.000 1.141 262 G CA 0.970 46.039 45.100 -0.050 0.000 0.763 262 G HN 0.645 nan 8.290 nan 0.000 0.554 263 V N 1.581 121.455 119.914 -0.066 0.000 2.231 263 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 263 V C 2.649 178.733 176.094 -0.017 0.000 1.054 263 V CA 2.452 64.717 62.300 -0.057 0.000 1.015 263 V CB -0.471 31.315 31.823 -0.062 0.000 0.638 263 V HN 0.313 nan 8.190 nan 0.000 0.444 264 D N -0.714 119.686 120.400 -0.000 0.000 2.117 264 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 264 D C 2.325 178.650 176.300 0.041 0.000 0.987 264 D CA 1.253 55.267 54.000 0.022 0.000 0.829 264 D CB -0.320 40.500 40.800 0.033 0.000 0.961 264 D HN 0.563 nan 8.370 nan 0.000 0.460 265 Q N 0.033 119.863 119.800 0.051 0.000 2.061 265 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 265 Q C 2.490 178.504 176.000 0.023 0.000 0.984 265 Q CA 0.813 56.661 55.803 0.076 0.000 0.846 265 Q CB -0.154 28.639 28.738 0.091 0.000 0.902 265 Q HN 0.294 nan 8.270 nan 0.000 0.421 266 L N -0.197 121.028 121.223 0.004 0.000 2.083 266 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 266 L C 2.332 179.224 176.870 0.036 0.000 1.083 266 L CA 0.634 55.483 54.840 0.016 0.000 0.752 266 L CB -0.451 41.627 42.059 0.033 0.000 0.899 266 L HN 0.116 nan 8.230 nan 0.000 0.433 267 V N -0.216 119.721 119.914 0.039 0.000 2.282 267 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 267 V C 2.566 178.676 176.094 0.027 0.000 1.057 267 V CA 1.813 64.137 62.300 0.040 0.000 1.032 267 V CB -0.440 31.399 31.823 0.027 0.000 0.645 267 V HN 0.463 nan 8.190 nan 0.000 0.447 268 E N -0.378 119.845 120.200 0.038 0.000 2.106 268 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 268 E C 2.137 178.775 176.600 0.063 0.000 0.984 268 E CA 1.170 57.620 56.400 0.083 0.000 0.806 268 E CB -0.265 29.539 29.700 0.174 0.000 0.750 268 E HN 0.589 nan 8.360 nan 0.000 0.458 269 I N 0.826 121.297 120.570 -0.164 0.000 2.179 269 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 269 I C 2.407 178.450 176.117 -0.122 0.000 1.088 269 I CA 0.937 61.933 61.300 -0.505 0.000 1.357 269 I CB -0.214 37.481 38.000 -0.509 0.000 1.051 269 I HN 0.012 nan 8.210 nan 0.000 0.409 270 I N 0.483 121.061 120.570 0.013 0.000 2.286 270 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 270 I C 2.394 178.528 176.117 0.029 0.000 1.115 270 I CA 1.363 62.715 61.300 0.087 0.000 1.392 270 I CB -0.370 37.690 38.000 0.100 0.000 1.065 270 I HN 0.131 nan 8.210 nan 0.000 0.418 271 K N 0.081 120.478 120.400 -0.005 0.000 2.218 271 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 271 K C 1.893 178.435 176.600 -0.097 0.000 1.046 271 K CA 1.183 57.437 56.287 -0.055 0.000 0.933 271 K CB 0.025 32.474 32.500 -0.085 0.000 0.728 271 K HN 0.243 nan 8.250 nan 0.000 0.454 272 V N 0.340 120.196 119.914 -0.097 0.000 2.690 272 V HA -0.045 4.075 4.120 -0.000 0.000 0.240 272 V C 1.770 177.693 176.094 -0.286 0.000 1.078 272 V CA 0.797 62.954 62.300 -0.239 0.000 1.102 272 V CB 0.052 31.717 31.823 -0.263 0.000 0.800 272 V HN 0.217 nan 8.190 nan 0.000 0.479 273 L N 0.175 121.310 121.223 -0.147 0.000 2.567 273 L HA 0.413 4.753 4.340 -0.000 0.000 0.225 273 L C 1.123 178.051 176.870 0.096 0.000 1.119 273 L CA 0.746 55.540 54.840 -0.076 0.000 0.871 273 L CB -0.396 41.534 42.059 -0.216 0.000 1.036 273 L HN 0.578 nan 8.230 nan 0.000 0.459 274 G N 0.321 109.170 108.800 0.083 0.000 2.814 274 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.677 274 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.677 274 G C -0.119 174.879 174.900 0.163 0.000 1.429 274 G CA -0.572 44.593 45.100 0.109 0.000 0.868 274 G HN 0.047 nan 8.290 nan 0.000 0.553 275 T N 3.890 118.484 114.554 0.067 0.000 2.928 275 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 275 T C -1.381 173.221 174.700 -0.164 0.000 1.035 275 T CA 0.414 62.491 62.100 -0.038 0.000 1.145 275 T CB 0.942 69.800 68.868 -0.017 0.000 0.963 275 T HN 0.671 nan 8.240 nan 0.000 0.545 276 P HA 0.118 nan 4.420 nan 0.000 0.271 276 P C 0.363 177.428 177.300 -0.392 0.000 1.216 276 P CA -0.419 62.239 63.100 -0.736 0.000 0.776 276 P CB 0.200 31.203 31.700 -1.162 0.000 0.881 277 T N -0.404 113.994 114.554 -0.260 0.000 2.802 277 T HA 0.105 4.455 4.350 -0.000 0.000 0.305 277 T C 1.412 176.012 174.700 -0.166 0.000 1.053 277 T CA -0.398 61.613 62.100 -0.148 0.000 1.058 277 T CB 0.744 69.564 68.868 -0.081 0.000 0.988 277 T HN 0.392 nan 8.240 nan 0.000 0.539 278 R N 0.667 121.112 120.500 -0.091 0.000 2.103 278 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 278 R C 2.245 178.494 176.300 -0.084 0.000 1.142 278 R CA 2.223 58.284 56.100 -0.065 0.000 0.960 278 R CB -0.454 29.833 30.300 -0.022 0.000 0.858 278 R HN 0.879 nan 8.270 nan 0.000 0.439 279 E N 0.155 120.309 120.200 -0.077 0.000 2.051 279 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 279 E C 2.157 178.689 176.600 -0.113 0.000 0.991 279 E CA 1.656 58.012 56.400 -0.073 0.000 0.799 279 E CB -0.128 29.544 29.700 -0.047 0.000 0.748 279 E HN 0.452 nan 8.360 nan 0.000 0.449 280 Q N 0.223 119.930 119.800 -0.155 0.000 2.096 280 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 280 Q C 2.279 178.080 176.000 -0.332 0.000 0.982 280 Q CA 1.338 57.008 55.803 -0.221 0.000 0.850 280 Q CB -0.211 28.362 28.738 -0.275 0.000 0.901 280 Q HN 0.330 nan 8.270 nan 0.000 0.422 281 I N 0.168 120.513 120.570 -0.374 0.000 2.127 281 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 281 I C 2.621 178.575 176.117 -0.272 0.000 1.075 281 I CA 1.200 62.241 61.300 -0.432 0.000 1.334 281 I CB -0.314 37.521 38.000 -0.274 0.000 1.040 281 I HN 0.154 nan 8.210 nan 0.000 0.405 282 R N 0.818 121.234 120.500 -0.140 0.000 2.105 282 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 282 R C 2.224 178.473 176.300 -0.086 0.000 1.135 282 R CA 1.718 57.777 56.100 -0.069 0.000 0.967 282 R CB -0.160 30.116 30.300 -0.041 0.000 0.861 282 R HN 0.413 nan 8.270 nan 0.000 0.442 283 E N -0.026 120.103 120.200 -0.117 0.000 2.051 283 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 283 E C 2.096 178.618 176.600 -0.130 0.000 0.991 283 E CA 1.656 57.995 56.400 -0.101 0.000 0.799 283 E CB -0.033 29.612 29.700 -0.091 0.000 0.748 283 E HN 0.375 nan 8.360 nan 0.000 0.449 284 M N 0.031 119.483 119.600 -0.246 0.000 2.065 284 M HA -0.144 4.336 4.480 -0.000 0.000 0.259 284 M C 1.037 177.222 176.300 -0.192 0.000 1.071 284 M CA 1.075 56.190 55.300 -0.308 0.000 1.109 284 M CB 0.030 32.199 32.600 -0.718 0.000 1.313 284 M HN -0.092 nan 8.290 nan 0.000 0.408 285 N N -1.237 117.352 118.700 -0.185 0.000 2.572 285 N HA 0.191 4.931 4.740 -0.000 0.000 0.287 285 N C -2.509 173.074 175.510 0.123 0.000 1.136 285 N CA -1.271 51.783 53.050 0.007 0.000 0.900 285 N CB 1.615 40.104 38.487 0.003 0.000 1.484 285 N HN -0.256 nan 8.380 nan 0.000 0.526 286 P HA -0.091 nan 4.420 nan 0.000 0.217 286 P C 0.329 177.708 177.300 0.131 0.000 1.151 286 P CA 1.523 64.672 63.100 0.083 0.000 0.849 286 P CB 0.278 32.010 31.700 0.053 0.000 0.787 287 N N -2.624 116.205 118.700 0.216 0.000 2.571 287 N HA -0.110 4.630 4.740 -0.000 0.000 0.189 287 N C 0.739 176.325 175.510 0.126 0.000 1.154 287 N CA 0.602 53.749 53.050 0.163 0.000 0.907 287 N CB -0.580 38.013 38.487 0.177 0.000 0.977 287 N HN 0.270 nan 8.380 nan 0.000 0.449 288 Y N -0.232 120.154 120.300 0.143 0.000 2.458 288 Y HA 0.102 4.652 4.550 -0.000 0.000 0.256 288 Y C 2.084 178.127 175.900 0.239 0.000 1.159 288 Y CA 0.026 58.333 58.100 0.344 0.000 1.261 288 Y CB -0.368 38.512 38.460 0.699 0.000 1.119 288 Y HN 0.149 nan 8.280 nan 0.000 0.524 289 T N -1.984 112.678 114.554 0.180 0.000 2.803 289 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 289 T C 1.344 176.079 174.700 0.058 0.000 1.052 289 T CA 1.821 63.993 62.100 0.120 0.000 1.136 289 T CB -0.171 68.722 68.868 0.041 0.000 0.864 289 T HN 0.400 nan 8.240 nan 0.000 0.467 290 E N 0.606 120.734 120.200 -0.120 0.000 2.230 290 E HA 0.189 4.539 4.350 -0.000 0.000 0.192 290 E C 0.126 176.637 176.600 -0.148 0.000 0.987 290 E CA -0.132 56.162 56.400 -0.177 0.000 0.841 290 E CB -0.626 28.902 29.700 -0.287 0.000 0.783 290 E HN 0.488 nan 8.360 nan 0.000 0.481 291 F N 2.560 122.489 119.950 -0.035 0.000 2.595 291 F HA 0.068 4.595 4.527 -0.000 0.000 0.359 291 F C 1.080 176.749 175.800 -0.219 0.000 1.147 291 F CA -0.312 57.586 58.000 -0.170 0.000 1.341 291 F CB 0.301 39.143 39.000 -0.264 0.000 1.104 291 F HN -0.236 nan 8.300 nan 0.000 0.603 292 K N 1.939 122.303 120.400 -0.059 0.000 2.355 292 K HA 0.304 4.624 4.320 -0.000 0.000 0.270 292 K C -1.281 175.107 176.600 -0.353 0.000 1.003 292 K CA 0.231 56.453 56.287 -0.108 0.000 0.957 292 K CB 0.369 32.824 32.500 -0.074 0.000 0.939 292 K HN 0.326 nan 8.250 nan 0.000 0.482 293 F N 2.376 122.378 119.950 0.086 0.000 2.831 293 F HA 0.238 4.765 4.527 -0.000 0.000 0.346 293 F C -2.047 173.780 175.800 0.044 0.000 1.224 293 F CA -2.470 55.573 58.000 0.072 0.000 1.048 293 F CB 1.079 40.128 39.000 0.082 0.000 1.339 293 F HN 0.354 nan 8.300 nan 0.000 0.514 294 P HA -0.036 nan 4.420 nan 0.000 0.264 294 P C -0.508 176.868 177.300 0.127 0.000 1.183 294 P CA -0.077 63.101 63.100 0.130 0.000 0.763 294 P CB 0.620 32.381 31.700 0.101 0.000 0.807 295 Q N 2.679 122.531 119.800 0.087 0.000 2.324 295 Q HA 0.229 4.569 4.340 -0.000 0.000 0.257 295 Q C -0.904 175.128 176.000 0.055 0.000 1.080 295 Q CA -0.144 55.699 55.803 0.067 0.000 0.907 295 Q CB -0.103 28.666 28.738 0.052 0.000 1.274 295 Q HN 0.386 nan 8.270 nan 0.000 0.434 296 I N 3.713 124.316 120.570 0.055 0.000 2.433 296 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 296 I C -0.001 176.142 176.117 0.043 0.000 1.001 296 I CA -0.509 60.819 61.300 0.045 0.000 1.119 296 I CB 1.829 39.856 38.000 0.046 0.000 1.289 296 I HN 0.371 nan 8.210 nan 0.000 0.438 297 K N 4.128 124.552 120.400 0.040 0.000 2.295 297 K HA 0.548 4.868 4.320 -0.000 0.000 0.270 297 K C -0.010 176.616 176.600 0.043 0.000 1.011 297 K CA -0.435 55.876 56.287 0.041 0.000 0.953 297 K CB 0.759 33.282 32.500 0.038 0.000 0.956 297 K HN 0.742 nan 8.250 nan 0.000 0.477 298 A N 3.636 126.479 122.820 0.038 0.000 2.546 298 A HA -0.036 4.284 4.320 -0.000 0.000 0.243 298 A C -0.403 177.190 177.584 0.015 0.000 1.063 298 A CA 0.146 52.193 52.037 0.016 0.000 0.757 298 A CB -0.090 18.922 19.000 0.020 0.000 0.991 298 A HN 0.828 nan 8.150 nan 0.000 0.503 299 H N 3.614 122.595 119.070 -0.148 0.000 2.668 299 H HA 0.237 4.793 4.556 -0.000 0.000 0.303 299 H C -2.294 172.917 175.328 -0.196 0.000 1.074 299 H CA -1.678 54.273 56.048 -0.160 0.000 1.406 299 H CB 0.676 30.320 29.762 -0.197 0.000 1.442 299 H HN 0.385 nan 8.280 nan 0.000 0.482 300 P HA -0.132 nan 4.420 nan 0.000 0.261 300 P C 0.174 177.396 177.300 -0.130 0.000 1.183 300 P CA 0.421 63.410 63.100 -0.184 0.000 0.761 300 P CB 0.212 31.804 31.700 -0.179 0.000 0.785 301 W N 2.225 123.510 121.300 -0.026 0.000 2.325 301 W HA -0.213 4.447 4.660 -0.000 0.000 0.299 301 W C 2.140 178.705 176.519 0.076 0.000 1.215 301 W CA 1.642 59.006 57.345 0.033 0.000 1.244 301 W CB -0.945 28.559 29.460 0.073 0.000 1.140 301 W HN 0.319 nan 8.180 nan 0.000 0.523 302 T N -0.453 114.267 114.554 0.276 0.000 2.759 302 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 302 T C 1.518 176.303 174.700 0.142 0.000 1.042 302 T CA 1.530 63.753 62.100 0.205 0.000 1.140 302 T CB -0.260 68.673 68.868 0.108 0.000 0.864 302 T HN 0.085 nan 8.240 nan 0.000 0.455 303 K N 0.462 120.869 120.400 0.012 0.000 2.418 303 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 303 K C 1.983 178.599 176.600 0.027 0.000 1.035 303 K CA 0.055 56.325 56.287 -0.027 0.000 1.003 303 K CB -0.059 32.323 32.500 -0.197 0.000 0.793 303 K HN 0.108 nan 8.250 nan 0.000 0.494 304 V N 0.959 120.850 119.914 -0.037 0.000 2.343 304 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 304 V C 0.825 176.700 176.094 -0.365 0.000 1.051 304 V CA 1.417 63.555 62.300 -0.270 0.000 1.036 304 V CB -0.345 31.124 31.823 -0.590 0.000 0.654 304 V HN 0.070 nan 8.190 nan 0.000 0.451 305 F N -0.321 119.672 119.950 0.072 0.000 2.408 305 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 305 F C 0.887 176.701 175.800 0.024 0.000 1.082 305 F CA -1.330 56.691 58.000 0.036 0.000 1.032 305 F CB 0.307 39.323 39.000 0.027 0.000 1.259 305 F HN -0.006 nan 8.300 nan 0.000 0.503 306 R N 1.849 122.482 120.500 0.221 0.000 2.784 306 R HA 0.131 4.471 4.340 -0.000 0.000 0.266 306 R C -2.198 174.166 176.300 0.106 0.000 1.044 306 R CA -0.842 55.331 56.100 0.122 0.000 1.151 306 R CB -0.207 30.148 30.300 0.092 0.000 1.037 306 R HN 0.304 nan 8.270 nan 0.000 0.478 307 P HA -0.098 nan 4.420 nan 0.000 0.218 307 P C 0.666 177.992 177.300 0.043 0.000 1.149 307 P CA 1.119 64.252 63.100 0.055 0.000 0.817 307 P CB 0.100 31.824 31.700 0.040 0.000 0.785 308 R N -1.071 119.452 120.500 0.038 0.000 2.235 308 R HA 0.071 4.411 4.340 -0.000 0.000 0.213 308 R C 0.420 176.727 176.300 0.012 0.000 1.059 308 R CA 0.576 56.691 56.100 0.024 0.000 0.997 308 R CB -1.516 28.798 30.300 0.024 0.000 0.884 308 R HN 0.208 nan 8.270 nan 0.000 0.462 309 T N 4.595 119.156 114.554 0.011 0.000 2.800 309 T HA 0.031 4.381 4.350 -0.000 0.000 0.283 309 T C -2.289 172.373 174.700 -0.063 0.000 0.999 309 T CA -0.561 61.511 62.100 -0.045 0.000 1.176 309 T CB 0.464 69.294 68.868 -0.064 0.000 0.973 309 T HN 0.046 nan 8.240 nan 0.000 0.519 310 P HA 0.120 nan 4.420 nan 0.000 0.264 310 P C -1.844 175.402 177.300 -0.089 0.000 1.193 310 P CA -1.364 61.715 63.100 -0.035 0.000 0.763 310 P CB 0.210 31.939 31.700 0.047 0.000 0.810 311 P HA -0.182 nan 4.420 nan 0.000 0.216 311 P C 0.921 178.171 177.300 -0.084 0.000 1.150 311 P CA 1.472 64.540 63.100 -0.054 0.000 0.837 311 P CB 0.029 31.720 31.700 -0.017 0.000 0.786 312 E N -0.148 120.029 120.200 -0.038 0.000 2.150 312 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 312 E C 2.095 178.556 176.600 -0.231 0.000 0.985 312 E CA 1.274 57.683 56.400 0.013 0.000 0.814 312 E CB -1.078 28.715 29.700 0.155 0.000 0.752 312 E HN 0.184 nan 8.360 nan 0.000 0.466 313 A N 0.878 123.391 122.820 -0.511 0.000 1.898 313 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 313 A C 2.223 179.313 177.584 -0.823 0.000 1.181 313 A CA 1.067 52.416 52.037 -1.147 0.000 0.620 313 A CB -0.570 17.736 19.000 -1.157 0.000 0.819 313 A HN 0.185 nan 8.150 nan 0.000 0.442 314 I N -0.217 120.004 120.570 -0.583 0.000 2.202 314 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 314 I C 3.003 178.867 176.117 -0.422 0.000 1.091 314 I CA 1.008 62.040 61.300 -0.446 0.000 1.368 314 I CB -0.433 37.478 38.000 -0.148 0.000 1.058 314 I HN 0.347 nan 8.210 nan 0.000 0.410 315 A N 0.947 123.590 122.820 -0.294 0.000 1.892 315 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 315 A C 2.282 179.645 177.584 -0.370 0.000 1.188 315 A CA 1.891 53.796 52.037 -0.221 0.000 0.631 315 A CB -0.954 18.038 19.000 -0.014 0.000 0.822 315 A HN 0.402 nan 8.150 nan 0.000 0.447 316 L N -0.248 120.619 121.223 -0.593 0.000 2.012 316 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 316 L C 2.522 179.045 176.870 -0.579 0.000 1.073 316 L CA 2.187 56.523 54.840 -0.840 0.000 0.748 316 L CB -1.081 40.383 42.059 -0.991 0.000 0.891 316 L HN 0.474 nan 8.230 nan 0.000 0.431 317 C N -0.424 118.506 119.300 -0.616 0.000 2.398 317 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 317 C C 3.240 177.754 174.990 -0.793 0.000 1.222 317 C CA 1.442 60.085 59.018 -0.626 0.000 1.746 317 C CB -1.223 26.116 27.740 -0.669 0.000 2.039 317 C HN 0.837 nan 8.230 nan 0.000 0.470 318 S N 0.161 115.227 115.700 -1.057 0.000 2.423 318 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 318 S C 1.753 176.135 174.600 -0.363 0.000 1.014 318 S CA 0.942 58.535 58.200 -1.012 0.000 0.965 318 S CB -0.363 62.185 63.200 -1.088 0.000 0.785 318 S HN 0.534 nan 8.310 nan 0.000 0.495 319 R N 0.686 121.001 120.500 -0.308 0.000 2.275 319 R HA 0.372 4.711 4.340 -0.000 0.000 0.199 319 R C 1.766 178.006 176.300 -0.101 0.000 0.989 319 R CA 0.293 56.306 56.100 -0.146 0.000 1.016 319 R CB -0.715 29.517 30.300 -0.113 0.000 0.918 319 R HN 0.492 nan 8.270 nan 0.000 0.473 320 L N -0.301 120.830 121.223 -0.153 0.000 2.316 320 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 320 L C 0.780 177.639 176.870 -0.018 0.000 1.070 320 L CA 0.427 55.234 54.840 -0.054 0.000 0.820 320 L CB 0.012 42.041 42.059 -0.050 0.000 0.992 320 L HN -0.066 nan 8.230 nan 0.000 0.466 321 L N 1.603 122.749 121.223 -0.129 0.000 2.449 321 L HA 0.254 4.594 4.340 -0.000 0.000 0.255 321 L C -0.392 176.591 176.870 0.188 0.000 1.167 321 L CA -0.025 54.696 54.840 -0.200 0.000 1.090 321 L CB -0.033 41.860 42.059 -0.277 0.000 1.385 321 L HN 0.109 nan 8.230 nan 0.000 0.411 322 E N 0.379 120.786 120.200 0.346 0.000 2.199 322 E HA 0.167 4.517 4.350 -0.000 0.000 0.269 322 E C 0.052 176.852 176.600 0.334 0.000 0.899 322 E CA -0.656 55.910 56.400 0.276 0.000 0.772 322 E CB 1.938 31.757 29.700 0.199 0.000 1.155 322 E HN 0.286 nan 8.360 nan 0.000 0.408 323 Y N 1.404 121.857 120.300 0.255 0.000 2.081 323 Y HA -0.189 4.360 4.550 -0.000 0.000 0.280 323 Y C 1.426 177.335 175.900 0.015 0.000 1.163 323 Y CA 1.010 59.147 58.100 0.063 0.000 1.135 323 Y CB 0.099 38.555 38.460 -0.007 0.000 0.970 323 Y HN 0.257 nan 8.280 nan 0.000 0.498 324 T N 2.683 117.366 114.554 0.216 0.000 2.738 324 T HA 0.037 4.387 4.350 -0.000 0.000 0.293 324 T C -1.785 172.984 174.700 0.115 0.000 0.913 324 T CA -1.140 61.030 62.100 0.117 0.000 1.103 324 T CB 0.966 69.891 68.868 0.096 0.000 0.880 324 T HN 0.068 nan 8.240 nan 0.000 0.526 325 P HA -0.187 nan 4.420 nan 0.000 0.216 325 P C 1.914 179.270 177.300 0.094 0.000 1.157 325 P CA 1.359 64.518 63.100 0.099 0.000 0.880 325 P CB -0.180 31.561 31.700 0.068 0.000 0.791 326 T N -3.355 111.240 114.554 0.068 0.000 3.007 326 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 326 T C 1.771 176.510 174.700 0.065 0.000 1.107 326 T CA 1.006 63.141 62.100 0.059 0.000 1.118 326 T CB -0.971 67.921 68.868 0.040 0.000 0.889 326 T HN 0.040 nan 8.240 nan 0.000 0.506 327 A N 1.368 124.235 122.820 0.079 0.000 2.119 327 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 327 A C 1.439 179.074 177.584 0.085 0.000 1.152 327 A CA -0.177 51.908 52.037 0.080 0.000 0.708 327 A CB -0.354 18.702 19.000 0.094 0.000 0.805 327 A HN 0.515 nan 8.150 nan 0.000 0.460 328 R N 0.094 120.659 120.500 0.108 0.000 2.537 328 R HA 0.344 4.684 4.340 -0.000 0.000 0.280 328 R C -0.410 175.935 176.300 0.075 0.000 1.058 328 R CA -0.349 55.817 56.100 0.111 0.000 1.057 328 R CB 0.367 30.769 30.300 0.170 0.000 0.973 328 R HN 0.353 nan 8.270 nan 0.000 0.438 329 L N 2.038 123.284 121.223 0.038 0.000 2.516 329 L HA -0.038 4.302 4.340 -0.000 0.000 0.288 329 L C 1.215 178.104 176.870 0.032 0.000 1.246 329 L CA 0.398 55.243 54.840 0.009 0.000 0.844 329 L CB 0.081 42.104 42.059 -0.060 0.000 1.106 329 L HN 0.765 nan 8.230 nan 0.000 0.509 330 T N -0.971 113.601 114.554 0.030 0.000 2.849 330 T HA 0.230 4.580 4.350 -0.000 0.000 0.284 330 T C -1.868 172.846 174.700 0.023 0.000 1.004 330 T CA -1.745 60.397 62.100 0.070 0.000 1.021 330 T CB 1.293 70.203 68.868 0.071 0.000 1.013 330 T HN 0.362 nan 8.240 nan 0.000 0.527 331 P HA -0.049 nan 4.420 nan 0.000 0.215 331 P C 1.656 178.948 177.300 -0.013 0.000 1.153 331 P CA 0.363 63.511 63.100 0.081 0.000 0.853 331 P CB -0.049 31.755 31.700 0.173 0.000 0.788 332 L N 0.056 121.300 121.223 0.035 0.000 2.046 332 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 332 L C 2.177 179.043 176.870 -0.007 0.000 1.077 332 L CA 1.902 56.758 54.840 0.026 0.000 0.747 332 L CB -1.168 40.912 42.059 0.035 0.000 0.896 332 L HN -0.062 nan 8.230 nan 0.000 0.432 333 E N -0.956 119.235 120.200 -0.015 0.000 2.153 333 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 333 E C 2.189 178.782 176.600 -0.011 0.000 0.988 333 E CA 0.959 57.356 56.400 -0.004 0.000 0.811 333 E CB -0.259 29.442 29.700 0.002 0.000 0.746 333 E HN 0.614 nan 8.360 nan 0.000 0.466 334 A N 0.813 123.532 122.820 -0.167 0.000 1.877 334 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 334 A C 2.409 180.008 177.584 0.026 0.000 1.186 334 A CA 1.268 53.102 52.037 -0.338 0.000 0.620 334 A CB -0.948 17.236 19.000 -1.360 0.000 0.822 334 A HN 0.384 nan 8.150 nan 0.000 0.443 335 C N -0.957 118.321 119.300 -0.036 0.000 2.403 335 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 335 C C 3.027 178.241 174.990 0.373 0.000 1.269 335 C CA 0.928 59.990 59.018 0.074 0.000 1.774 335 C CB -1.339 26.371 27.740 -0.049 0.000 1.993 335 C HN 0.679 nan 8.230 nan 0.000 0.496 336 A N -1.492 121.476 122.820 0.245 0.000 2.251 336 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 336 A C 0.895 178.617 177.584 0.230 0.000 1.187 336 A CA 0.128 52.292 52.037 0.212 0.000 0.823 336 A CB -0.727 18.319 19.000 0.078 0.000 0.846 336 A HN 0.779 nan 8.150 nan 0.000 0.486 337 H N 0.861 120.070 119.070 0.232 0.000 2.852 337 H HA 0.060 4.616 4.556 -0.000 0.000 0.362 337 H C 1.668 177.082 175.328 0.144 0.000 1.122 337 H CA 0.999 57.132 56.048 0.143 0.000 1.419 337 H CB 1.073 30.887 29.762 0.087 0.000 1.401 337 H HN 0.376 nan 8.280 nan 0.000 0.609 338 S N 4.016 119.554 115.700 -0.271 0.000 2.447 338 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 338 S C 2.008 176.656 174.600 0.080 0.000 1.006 338 S CA 0.654 58.806 58.200 -0.081 0.000 0.957 338 S CB -0.475 62.617 63.200 -0.180 0.000 0.773 338 S HN 0.624 nan 8.310 nan 0.000 0.507 339 F N 2.342 122.319 119.950 0.044 0.000 2.192 339 F HA 0.032 4.558 4.527 -0.000 0.000 0.301 339 F C 0.986 176.600 175.800 -0.310 0.000 1.079 339 F CA 0.599 58.454 58.000 -0.242 0.000 1.303 339 F CB -0.568 38.100 39.000 -0.555 0.000 1.024 339 F HN 0.239 nan 8.300 nan 0.000 0.494 340 F N -0.019 119.961 119.950 0.051 0.000 2.660 340 F HA 0.122 4.649 4.527 -0.000 0.000 0.302 340 F C 1.790 177.554 175.800 -0.060 0.000 1.103 340 F CA -0.349 57.602 58.000 -0.082 0.000 1.340 340 F CB -0.967 38.121 39.000 0.146 0.000 1.048 340 F HN -0.136 nan 8.300 nan 0.000 0.551 341 D N 0.859 121.304 120.400 0.074 0.000 2.116 341 D HA -0.244 4.396 4.640 -0.000 0.000 0.193 341 D C 2.193 178.500 176.300 0.012 0.000 0.998 341 D CA 1.374 55.401 54.000 0.045 0.000 0.836 341 D CB -0.226 40.579 40.800 0.008 0.000 0.951 341 D HN 0.393 nan 8.370 nan 0.000 0.449 342 E N 0.163 120.336 120.200 -0.045 0.000 2.147 342 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 342 E C 2.114 178.688 176.600 -0.044 0.000 1.005 342 E CA 0.664 57.025 56.400 -0.067 0.000 0.810 342 E CB -0.118 29.506 29.700 -0.127 0.000 0.736 342 E HN 0.295 nan 8.360 nan 0.000 0.460 343 L N -0.276 120.925 121.223 -0.037 0.000 2.362 343 L HA -0.080 4.260 4.340 -0.000 0.000 0.219 343 L C 2.280 179.243 176.870 0.155 0.000 1.134 343 L CA 0.719 55.533 54.840 -0.042 0.000 0.807 343 L CB -0.165 41.757 42.059 -0.229 0.000 0.927 343 L HN 0.048 nan 8.230 nan 0.000 0.447 344 R N -0.854 119.742 120.500 0.159 0.000 2.312 344 R HA 0.036 4.376 4.340 -0.000 0.000 0.205 344 R C 0.312 176.709 176.300 0.161 0.000 0.904 344 R CA -0.245 55.970 56.100 0.192 0.000 1.052 344 R CB 0.135 30.487 30.300 0.087 0.000 1.014 344 R HN 0.120 nan 8.270 nan 0.000 0.503 345 D N 1.568 122.012 120.400 0.074 0.000 2.417 345 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 345 D C -1.676 174.563 176.300 -0.101 0.000 1.166 345 D CA -1.934 52.061 54.000 -0.009 0.000 0.881 345 D CB 1.530 42.309 40.800 -0.035 0.000 1.164 345 D HN -0.102 nan 8.370 nan 0.000 0.467 346 P HA -0.071 nan 4.420 nan 0.000 0.221 346 P C 0.509 177.622 177.300 -0.311 0.000 1.145 346 P CA 0.761 63.461 63.100 -0.666 0.000 0.795 346 P CB 0.295 31.645 31.700 -0.584 0.000 0.775 347 N N -1.126 117.467 118.700 -0.177 0.000 2.336 347 N HA 0.016 4.756 4.740 -0.000 0.000 0.189 347 N C 0.286 175.743 175.510 -0.088 0.000 1.113 347 N CA 0.032 53.013 53.050 -0.115 0.000 0.858 347 N CB 0.035 38.469 38.487 -0.089 0.000 0.970 347 N HN 0.064 nan 8.380 nan 0.000 0.471 348 V N 1.834 121.699 119.914 -0.082 0.000 2.655 348 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 348 V C -0.095 175.957 176.094 -0.070 0.000 1.044 348 V CA 0.330 62.585 62.300 -0.074 0.000 1.095 348 V CB 0.469 32.252 31.823 -0.067 0.000 0.952 348 V HN 0.051 nan 8.190 nan 0.000 0.485 349 K N 5.732 126.082 120.400 -0.082 0.000 2.482 349 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 349 K C -1.052 175.484 176.600 -0.106 0.000 0.969 349 K CA -0.828 55.414 56.287 -0.075 0.000 0.842 349 K CB 2.227 34.692 32.500 -0.059 0.000 1.359 349 K HN 0.556 nan 8.250 nan 0.000 0.441 350 L N 2.169 123.336 121.223 -0.093 0.000 2.467 350 L HA 0.071 4.411 4.340 -0.000 0.000 0.270 350 L C -1.308 175.508 176.870 -0.091 0.000 1.205 350 L CA -1.417 53.355 54.840 -0.115 0.000 0.828 350 L CB 0.071 42.103 42.059 -0.045 0.000 1.101 350 L HN 0.334 nan 8.230 nan 0.000 0.479 351 P HA -0.159 nan 4.420 nan 0.000 0.218 351 P C 0.663 177.968 177.300 0.010 0.000 1.146 351 P CA 1.100 64.174 63.100 -0.043 0.000 0.813 351 P CB -0.042 31.657 31.700 -0.002 0.000 0.778 352 N N -1.441 117.277 118.700 0.030 0.000 2.383 352 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 352 N C 1.272 176.790 175.510 0.013 0.000 1.141 352 N CA 0.776 53.846 53.050 0.034 0.000 0.851 352 N CB -0.725 37.794 38.487 0.053 0.000 0.976 352 N HN 0.203 nan 8.380 nan 0.000 0.465 353 G N 0.035 108.833 108.800 -0.002 0.000 2.284 353 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.230 353 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.230 353 G C 0.268 175.161 174.900 -0.011 0.000 1.021 353 G CA 0.030 45.124 45.100 -0.009 0.000 0.619 353 G HN 0.492 nan 8.290 nan 0.000 0.510 354 R N 1.286 121.783 120.500 -0.004 0.000 2.861 354 R HA 0.327 4.667 4.340 -0.000 0.000 0.268 354 R C -0.051 176.241 176.300 -0.014 0.000 1.027 354 R CA 0.107 56.205 56.100 -0.004 0.000 1.163 354 R CB 0.193 30.497 30.300 0.006 0.000 1.060 354 R HN 0.300 nan 8.270 nan 0.000 0.483 355 D N 0.984 121.378 120.400 -0.010 0.000 2.368 355 D HA -0.000 4.640 4.640 -0.000 0.000 0.240 355 D C 0.230 176.518 176.300 -0.020 0.000 1.169 355 D CA 0.235 54.228 54.000 -0.012 0.000 0.906 355 D CB 0.720 41.521 40.800 0.001 0.000 1.187 355 D HN 0.504 nan 8.370 nan 0.000 0.435 356 T N -0.702 113.833 114.554 -0.031 0.000 2.855 356 T HA 0.220 4.570 4.350 -0.000 0.000 0.322 356 T C -2.021 172.646 174.700 -0.055 0.000 1.088 356 T CA -1.175 60.891 62.100 -0.056 0.000 1.104 356 T CB 0.405 69.220 68.868 -0.088 0.000 0.996 356 T HN 0.183 nan 8.240 nan 0.000 0.549 357 P HA 0.334 nan 4.420 nan 0.000 0.275 357 P C -0.388 176.832 177.300 -0.134 0.000 1.266 357 P CA -0.662 62.394 63.100 -0.074 0.000 0.793 357 P CB 0.110 31.779 31.700 -0.052 0.000 1.074 358 A N 0.913 123.652 122.820 -0.134 0.000 2.561 358 A HA 0.107 4.427 4.320 -0.000 0.000 0.251 358 A C 0.943 178.350 177.584 -0.295 0.000 1.062 358 A CA 0.384 52.310 52.037 -0.186 0.000 0.761 358 A CB -1.144 17.758 19.000 -0.163 0.000 0.986 358 A HN 0.555 nan 8.150 nan 0.000 0.510 359 L N 1.281 122.196 121.223 -0.514 0.000 2.993 359 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 359 L C 0.382 176.819 176.870 -0.722 0.000 1.154 359 L CA 0.350 54.759 54.840 -0.719 0.000 0.972 359 L CB 0.282 41.589 42.059 -1.253 0.000 1.373 359 L HN 0.823 nan 8.230 nan 0.000 0.564 360 F N -0.887 119.045 119.950 -0.029 0.000 2.798 360 F HA 0.160 4.687 4.527 0.000 0.000 0.328 360 F C 1.105 176.954 175.800 0.081 0.000 1.098 360 F CA -0.696 57.374 58.000 0.116 0.000 1.172 360 F CB 0.276 39.343 39.000 0.112 0.000 1.072 360 F HN 0.057 nan 8.300 nan 0.000 0.555 361 N N 1.716 120.424 118.700 0.015 0.000 3.105 361 N HA -0.075 4.665 4.740 -0.000 0.000 0.309 361 N C -0.588 174.896 175.510 -0.044 0.000 1.291 361 N CA 0.050 53.099 53.050 -0.001 0.000 1.153 361 N CB -1.234 37.207 38.487 -0.077 0.000 1.447 361 N HN 0.099 nan 8.380 nan 0.000 0.555 362 F N 1.027 121.025 119.950 0.080 0.000 2.578 362 F HA 0.057 4.584 4.527 0.000 0.000 0.376 362 F C 1.865 177.708 175.800 0.071 0.000 1.085 362 F CA -0.134 57.918 58.000 0.086 0.000 1.260 362 F CB 0.518 39.581 39.000 0.105 0.000 1.095 362 F HN 0.110 nan 8.300 nan 0.000 0.573 363 T N -1.136 113.573 114.554 0.259 0.000 2.862 363 T HA 0.205 4.555 4.350 -0.000 0.000 0.276 363 T C 1.106 175.916 174.700 0.184 0.000 0.974 363 T CA -0.623 61.590 62.100 0.190 0.000 0.966 363 T CB 1.301 70.272 68.868 0.171 0.000 1.072 363 T HN 0.541 nan 8.240 nan 0.000 0.538 364 T N 0.241 114.867 114.554 0.120 0.000 2.777 364 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 364 T C 2.014 176.750 174.700 0.059 0.000 1.040 364 T CA 1.605 63.751 62.100 0.077 0.000 1.141 364 T CB -0.468 68.429 68.868 0.048 0.000 0.868 364 T HN 0.734 nan 8.240 nan 0.000 0.444 365 Q N 1.441 121.277 119.800 0.059 0.000 2.077 365 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 365 Q C 2.078 178.095 176.000 0.028 0.000 0.989 365 Q CA 1.934 57.726 55.803 -0.018 0.000 0.853 365 Q CB -0.280 28.441 28.738 -0.029 0.000 0.907 365 Q HN 0.594 nan 8.270 nan 0.000 0.418 366 E N -0.857 119.460 120.200 0.196 0.000 2.153 366 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 366 E C 1.478 178.200 176.600 0.203 0.000 0.988 366 E CA 1.015 57.584 56.400 0.282 0.000 0.811 366 E CB -0.008 29.956 29.700 0.440 0.000 0.746 366 E HN 0.423 nan 8.360 nan 0.000 0.466 367 L N 0.436 121.748 121.223 0.148 0.000 2.591 367 L HA 0.005 4.345 4.340 -0.000 0.000 0.228 367 L C 2.266 179.145 176.870 0.015 0.000 1.133 367 L CA 0.236 55.109 54.840 0.056 0.000 0.880 367 L CB 0.010 42.078 42.059 0.015 0.000 1.033 367 L HN 0.124 nan 8.230 nan 0.000 0.450 368 S N -0.554 115.150 115.700 0.007 0.000 2.383 368 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 368 S C 2.225 176.815 174.600 -0.016 0.000 1.030 368 S CA 1.338 59.526 58.200 -0.019 0.000 1.002 368 S CB -0.687 62.482 63.200 -0.052 0.000 0.829 368 S HN 0.548 nan 8.310 nan 0.000 0.467 369 S N 2.026 117.723 115.700 -0.005 0.000 2.420 369 S HA -0.154 4.316 4.470 -0.000 0.000 0.237 369 S C 0.764 175.363 174.600 -0.001 0.000 1.023 369 S CA 1.336 59.539 58.200 0.004 0.000 0.991 369 S CB -0.694 62.522 63.200 0.027 0.000 0.792 369 S HN 0.763 nan 8.310 nan 0.000 0.488 370 N N -0.108 118.587 118.700 -0.009 0.000 2.926 370 N HA 0.281 5.021 4.740 -0.000 0.000 0.201 370 N C -2.825 172.665 175.510 -0.035 0.000 1.419 370 N CA -0.896 52.143 53.050 -0.018 0.000 0.838 370 N CB 0.935 39.413 38.487 -0.015 0.000 1.534 370 N HN -0.003 nan 8.380 nan 0.000 0.569 371 P HA -0.115 nan 4.420 nan 0.000 0.217 371 P C -1.570 175.700 177.300 -0.051 0.000 1.151 371 P CA 1.238 64.314 63.100 -0.039 0.000 0.849 371 P CB -0.418 31.268 31.700 -0.024 0.000 0.787 372 P HA -0.134 nan 4.420 nan 0.000 0.220 372 P C 1.413 178.677 177.300 -0.060 0.000 1.144 372 P CA 1.048 64.121 63.100 -0.044 0.000 0.800 372 P CB -0.575 31.105 31.700 -0.032 0.000 0.772 373 L N -1.174 120.006 121.223 -0.072 0.000 2.187 373 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 373 L C 2.332 179.115 176.870 -0.144 0.000 1.100 373 L CA 1.198 55.983 54.840 -0.093 0.000 0.765 373 L CB -1.060 40.942 42.059 -0.094 0.000 0.904 373 L HN -0.002 nan 8.230 nan 0.000 0.437 374 A N -0.293 122.428 122.820 -0.166 0.000 2.042 374 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 374 A C 2.303 179.808 177.584 -0.130 0.000 1.167 374 A CA 2.369 54.291 52.037 -0.191 0.000 0.649 374 A CB -0.777 18.144 19.000 -0.132 0.000 0.809 374 A HN 0.410 nan 8.150 nan 0.000 0.457 375 T N -0.204 114.294 114.554 -0.094 0.000 2.821 375 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 375 T C 1.727 176.384 174.700 -0.071 0.000 1.046 375 T CA 1.518 63.575 62.100 -0.073 0.000 1.139 375 T CB -0.275 68.561 68.868 -0.054 0.000 0.871 375 T HN 0.497 nan 8.240 nan 0.000 0.454 376 I N 0.114 120.645 120.570 -0.065 0.000 2.494 376 I HA 0.025 4.195 4.170 -0.000 0.000 0.250 376 I C 2.116 178.217 176.117 -0.026 0.000 1.112 376 I CA 0.696 61.974 61.300 -0.037 0.000 1.438 376 I CB -0.202 37.791 38.000 -0.012 0.000 1.111 376 I HN 0.145 nan 8.210 nan 0.000 0.431 377 L N 0.756 121.938 121.223 -0.069 0.000 2.017 377 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 377 L C 0.904 177.816 176.870 0.070 0.000 1.073 377 L CA 1.144 55.959 54.840 -0.042 0.000 0.745 377 L CB -0.186 41.580 42.059 -0.487 0.000 0.894 377 L HN 0.133 nan 8.230 nan 0.000 0.432 378 I N 1.649 122.183 120.570 -0.060 0.000 2.287 378 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 378 I C -2.157 173.811 176.117 -0.247 0.000 1.069 378 I CA -1.947 59.298 61.300 -0.091 0.000 1.237 378 I CB 0.702 38.690 38.000 -0.021 0.000 1.418 378 I HN -0.115 nan 8.210 nan 0.000 0.481 379 P HA 0.260 nan 4.420 nan 0.000 0.276 379 P C -2.257 174.808 177.300 -0.392 0.000 1.244 379 P CA -1.678 61.175 63.100 -0.412 0.000 0.801 379 P CB 0.486 31.879 31.700 -0.512 0.000 1.006 380 P HA -0.253 nan 4.420 nan 0.000 0.217 380 P C 1.606 178.827 177.300 -0.133 0.000 1.162 380 P CA 1.960 64.986 63.100 -0.123 0.000 0.901 380 P CB -0.743 30.931 31.700 -0.042 0.000 0.793 381 H N -1.187 117.812 119.070 -0.119 0.000 2.518 381 H HA 0.101 4.657 4.556 -0.000 0.000 0.289 381 H C 1.367 176.642 175.328 -0.090 0.000 1.051 381 H CA 1.455 57.448 56.048 -0.092 0.000 1.280 381 H CB -0.667 29.046 29.762 -0.083 0.000 1.380 381 H HN 0.089 nan 8.280 nan 0.000 0.566 382 A N 1.481 123.933 122.820 -0.614 0.000 2.238 382 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 382 A C 1.474 178.963 177.584 -0.158 0.000 1.179 382 A CA -0.467 51.334 52.037 -0.393 0.000 0.827 382 A CB 0.036 18.637 19.000 -0.664 0.000 0.856 382 A HN 0.260 nan 8.150 nan 0.000 0.488 383 R N 0.000 120.413 120.500 -0.145 0.000 2.786 383 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 383 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 383 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535