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 1iyl_1_C DATA FIRST_RESID 71 DATA SEQUENCE DVPNDPLPLI SDFEWSTLDI DDNLQLDELY KLLYDNYVED IDATFRFKYS DATA SEQUENCE HEFFQWALKP PGWRKDWHVG VRVKSTGKLV AFIAATPVTF KLNKSNKVID DATA SEQUENCE SVEINFLCIH KKLRNKRLAP VLIKEITRRV NKQNIWQALY TGGSILPTPL DATA SEQUENCE TTCRYQHRPI NWSKLHDVGF SHLPPNQTKS SMVASYTLPN NPKLKGLRPM DATA SEQUENCE TGKDVSTVLS LLYKYQERFD IVQLFTEEEF KHWMLGHDEN SDSNVVKSYV DATA SEQUENCE VEDENGIITD YFSYYLLPFT VLDNAQHDEL GIAYLFYYAS DSFEKPNYKK DATA SEQUENCE RLNELITDAL ITSKKFGVDV FNCLTCQDNT YFLKDCKFGS GDGFLNYYLF DATA SEQUENCE NYRTFPMDGG IDKKTKEVVE DQTSGIGVVL L 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 71 D HA 0.000 nan 4.640 nan 0.000 0.175 71 D C 0.000 176.304 176.300 0.007 0.000 2.045 71 D CA 0.000 54.004 54.000 0.006 0.000 0.868 71 D CB 0.000 40.803 40.800 0.005 0.000 0.688 72 V N 1.449 121.367 119.914 0.007 0.000 2.444 72 V HA 0.825 4.950 4.120 0.009 0.000 0.294 72 V C -2.575 173.524 176.094 0.010 0.000 1.022 72 V CA -1.429 60.876 62.300 0.008 0.000 0.850 72 V CB 1.063 32.891 31.823 0.008 0.000 0.992 72 V HN 0.077 nan 8.190 nan 0.000 0.426 73 P HA 0.187 nan 4.420 nan 0.000 0.261 73 P C 0.580 177.887 177.300 0.013 0.000 1.183 73 P CA 0.386 63.494 63.100 0.013 0.000 0.761 73 P CB 0.201 31.910 31.700 0.014 0.000 0.785 74 N N 0.463 119.171 118.700 0.013 0.000 2.412 74 N HA -0.047 4.698 4.740 0.009 0.000 0.184 74 N C -0.038 175.481 175.510 0.015 0.000 1.101 74 N CA -0.198 52.859 53.050 0.013 0.000 0.881 74 N CB 0.124 38.618 38.487 0.012 0.000 0.969 74 N HN 0.259 nan 8.380 nan 0.000 0.459 75 D N 2.017 122.427 120.400 0.017 0.000 2.295 75 D HA 0.216 4.861 4.640 0.009 0.000 0.248 75 D C -2.188 174.124 176.300 0.020 0.000 1.154 75 D CA -1.361 52.651 54.000 0.019 0.000 0.857 75 D CB 1.366 42.179 40.800 0.022 0.000 1.117 75 D HN 0.166 nan 8.370 nan 0.000 0.468 76 P HA 0.046 nan 4.420 nan 0.000 0.268 76 P C 0.156 177.470 177.300 0.023 0.000 1.204 76 P CA -0.513 62.598 63.100 0.020 0.000 0.768 76 P CB 0.656 32.367 31.700 0.019 0.000 0.842 77 L N 5.229 126.465 121.223 0.021 0.000 2.559 77 L HA 0.028 4.373 4.340 0.009 0.000 0.282 77 L C -1.335 175.552 176.870 0.027 0.000 1.232 77 L CA -0.524 54.330 54.840 0.024 0.000 0.885 77 L CB -0.639 41.432 42.059 0.021 0.000 1.131 77 L HN 0.386 nan 8.230 nan 0.000 0.498 78 P HA 0.221 nan 4.420 nan 0.000 0.275 78 P C -0.529 176.791 177.300 0.033 0.000 1.228 78 P CA -0.537 62.586 63.100 0.038 0.000 0.786 78 P CB 1.156 32.887 31.700 0.051 0.000 0.927 79 L N 2.549 123.790 121.223 0.029 0.000 2.439 79 L HA 0.333 4.678 4.340 0.009 0.000 0.259 79 L C 1.259 178.140 176.870 0.019 0.000 1.129 79 L CA -1.192 53.660 54.840 0.021 0.000 0.803 79 L CB 0.222 42.290 42.059 0.016 0.000 1.161 79 L HN 0.389 nan 8.230 nan 0.000 0.462 80 I N -1.134 119.440 120.570 0.007 0.000 2.880 80 I HA 0.102 4.277 4.170 0.009 0.000 0.296 80 I C 0.303 176.410 176.117 -0.016 0.000 1.220 80 I CA 0.454 61.751 61.300 -0.005 0.000 1.435 80 I CB 0.446 38.436 38.000 -0.017 0.000 1.339 80 I HN 0.480 nan 8.210 nan 0.000 0.583 81 S N 2.536 118.220 115.700 -0.028 0.000 2.568 81 S HA 0.325 4.800 4.470 0.009 0.000 0.302 81 S C 0.355 174.856 174.600 -0.164 0.000 1.082 81 S CA -0.672 57.497 58.200 -0.052 0.000 1.009 81 S CB 1.747 64.952 63.200 0.009 0.000 1.069 81 S HN 0.752 nan 8.310 nan 0.000 0.500 82 D N 1.343 121.537 120.400 -0.344 0.000 2.347 82 D HA 0.229 4.874 4.640 0.009 0.000 0.213 82 D C -0.443 175.311 176.300 -0.909 0.000 0.985 82 D CA 0.832 54.431 54.000 -0.669 0.000 0.879 82 D CB 0.017 40.272 40.800 -0.909 0.000 0.919 82 D HN 0.424 nan 8.370 nan 0.000 0.526 83 F N 0.207 120.096 119.950 -0.102 0.000 2.593 83 F HA 0.385 4.916 4.527 0.007 0.000 0.320 83 F C 0.522 176.207 175.800 -0.192 0.000 1.060 83 F CA -1.244 56.668 58.000 -0.146 0.000 0.940 83 F CB 1.543 40.430 39.000 -0.189 0.000 1.268 83 F HN -0.311 nan 8.300 nan 0.000 0.475 84 E N 0.161 120.352 120.200 -0.014 0.000 2.392 84 E HA 0.405 4.761 4.350 0.009 0.000 0.269 84 E C -2.008 174.480 176.600 -0.185 0.000 0.924 84 E CA -0.993 55.350 56.400 -0.095 0.000 0.784 84 E CB 1.677 31.382 29.700 0.008 0.000 1.292 84 E HN 0.593 nan 8.360 nan 0.000 0.447 85 W N 1.062 122.408 121.300 0.077 0.000 2.238 85 W HA 0.354 5.019 4.660 0.008 0.000 0.321 85 W C 0.312 176.871 176.519 0.066 0.000 1.293 85 W CA -0.192 57.193 57.345 0.066 0.000 1.204 85 W CB 1.527 31.016 29.460 0.048 0.000 1.167 85 W HN 0.351 nan 8.180 nan 0.000 0.553 86 S N 2.146 118.025 115.700 0.300 0.000 2.789 86 S HA 0.305 4.780 4.470 0.009 0.000 0.286 86 S C -0.587 174.147 174.600 0.224 0.000 1.153 86 S CA -0.660 57.664 58.200 0.207 0.000 1.084 86 S CB 0.394 63.679 63.200 0.142 0.000 1.036 86 S HN 0.306 nan 8.310 nan 0.000 0.484 87 T N 5.623 120.290 114.554 0.188 0.000 2.738 87 T HA 0.228 4.583 4.350 0.009 0.000 0.293 87 T C 0.008 174.810 174.700 0.170 0.000 0.913 87 T CA -0.007 62.202 62.100 0.180 0.000 1.103 87 T CB -0.028 68.915 68.868 0.124 0.000 0.880 87 T HN 0.550 nan 8.240 nan 0.000 0.526 88 L N 4.071 125.429 121.223 0.224 0.000 2.380 88 L HA 0.367 4.712 4.340 0.009 0.000 0.273 88 L C 0.104 177.079 176.870 0.174 0.000 1.138 88 L CA -0.191 54.753 54.840 0.174 0.000 0.832 88 L CB 0.812 42.984 42.059 0.188 0.000 1.124 88 L HN 0.451 nan 8.230 nan 0.000 0.454 89 D N 4.683 125.139 120.400 0.093 0.000 2.454 89 D HA 0.129 4.774 4.640 0.009 0.000 0.225 89 D C 1.069 177.381 176.300 0.021 0.000 1.081 89 D CA -0.365 53.691 54.000 0.095 0.000 0.864 89 D CB 0.517 41.355 40.800 0.063 0.000 1.040 89 D HN 0.589 nan 8.370 nan 0.000 0.517 90 I N -0.112 120.465 120.570 0.012 0.000 3.334 90 I HA 0.080 4.255 4.170 0.009 0.000 0.282 90 I C 0.136 176.196 176.117 -0.095 0.000 1.313 90 I CA 0.495 61.713 61.300 -0.137 0.000 1.396 90 I CB 0.108 37.942 38.000 -0.276 0.000 1.054 90 I HN -0.008 nan 8.210 nan 0.000 0.495 91 D N 1.032 121.408 120.400 -0.041 0.000 2.350 91 D HA -0.014 4.631 4.640 0.009 0.000 0.213 91 D C 0.216 176.495 176.300 -0.036 0.000 1.031 91 D CA 0.418 54.394 54.000 -0.041 0.000 0.861 91 D CB 0.122 40.916 40.800 -0.010 0.000 0.926 91 D HN 0.372 nan 8.370 nan 0.000 0.520 92 D N -0.273 120.109 120.400 -0.031 0.000 2.359 92 D HA 0.076 4.721 4.640 0.009 0.000 0.230 92 D C 0.947 177.224 176.300 -0.038 0.000 1.118 92 D CA -0.272 53.711 54.000 -0.029 0.000 0.844 92 D CB 0.643 41.433 40.800 -0.016 0.000 1.059 92 D HN -0.256 nan 8.370 nan 0.000 0.493 93 N N 3.037 121.711 118.700 -0.043 0.000 2.111 93 N HA -0.217 4.528 4.740 0.009 0.000 0.197 93 N C 1.588 177.089 175.510 -0.015 0.000 1.011 93 N CA 1.321 54.348 53.050 -0.038 0.000 0.880 93 N CB -0.090 38.366 38.487 -0.052 0.000 1.031 93 N HN 0.521 nan 8.380 nan 0.000 0.444 94 L N 0.471 121.681 121.223 -0.021 0.000 1.961 94 L HA -0.211 4.134 4.340 0.009 0.000 0.210 94 L C 2.310 179.163 176.870 -0.028 0.000 1.072 94 L CA 1.362 56.191 54.840 -0.017 0.000 0.749 94 L CB -0.515 41.536 42.059 -0.014 0.000 0.889 94 L HN 0.307 nan 8.230 nan 0.000 0.432 95 Q N -0.572 119.204 119.800 -0.040 0.000 2.234 95 Q HA -0.241 4.104 4.340 0.009 0.000 0.206 95 Q C 2.163 178.085 176.000 -0.131 0.000 0.980 95 Q CA 1.086 56.848 55.803 -0.067 0.000 0.869 95 Q CB -0.234 28.471 28.738 -0.056 0.000 0.912 95 Q HN 0.329 nan 8.270 nan 0.000 0.436 96 L N 1.336 122.488 121.223 -0.119 0.000 2.093 96 L HA -0.158 4.187 4.340 0.009 0.000 0.208 96 L C 1.424 178.230 176.870 -0.108 0.000 1.085 96 L CA 1.815 56.549 54.840 -0.178 0.000 0.755 96 L CB -0.360 41.682 42.059 -0.029 0.000 0.904 96 L HN 0.077 nan 8.230 nan 0.000 0.435 97 D N -0.858 119.530 120.400 -0.020 0.000 2.194 97 D HA -0.125 4.521 4.640 0.009 0.000 0.204 97 D C 2.063 178.380 176.300 0.028 0.000 0.964 97 D CA 0.697 54.707 54.000 0.017 0.000 0.846 97 D CB 0.121 40.918 40.800 -0.005 0.000 0.962 97 D HN 0.437 nan 8.370 nan 0.000 0.490 98 E N 0.269 120.452 120.200 -0.028 0.000 2.058 98 E HA -0.180 4.175 4.350 0.009 0.000 0.194 98 E C 2.061 178.622 176.600 -0.064 0.000 0.997 98 E CA 0.547 56.929 56.400 -0.028 0.000 0.801 98 E CB -0.139 29.532 29.700 -0.048 0.000 0.746 98 E HN 0.143 nan 8.360 nan 0.000 0.450 99 L N 0.615 121.716 121.223 -0.204 0.000 1.976 99 L HA -0.222 4.123 4.340 0.009 0.000 0.209 99 L C 2.305 179.059 176.870 -0.192 0.000 1.071 99 L CA 1.830 56.439 54.840 -0.386 0.000 0.746 99 L CB -1.125 40.459 42.059 -0.791 0.000 0.890 99 L HN 0.147 nan 8.230 nan 0.000 0.432 100 Y N 0.474 120.658 120.300 -0.195 0.000 2.062 100 Y HA -0.434 4.121 4.550 0.009 0.000 0.276 100 Y C 2.797 178.780 175.900 0.139 0.000 1.189 100 Y CA 2.738 60.885 58.100 0.078 0.000 1.130 100 Y CB -0.156 38.371 38.460 0.111 0.000 0.959 100 Y HN 0.274 nan 8.280 nan 0.000 0.499 101 K N -0.113 120.500 120.400 0.354 0.000 2.097 101 K HA -0.201 4.124 4.320 0.009 0.000 0.206 101 K C 1.965 178.711 176.600 0.244 0.000 1.049 101 K CA 1.413 57.880 56.287 0.300 0.000 0.933 101 K CB -0.492 32.124 32.500 0.194 0.000 0.717 101 K HN 0.415 nan 8.250 nan 0.000 0.442 102 L N 0.302 121.611 121.223 0.143 0.000 2.017 102 L HA -0.116 4.229 4.340 0.009 0.000 0.208 102 L C 1.744 178.706 176.870 0.152 0.000 1.073 102 L CA 1.585 56.508 54.840 0.138 0.000 0.745 102 L CB -0.536 41.566 42.059 0.071 0.000 0.894 102 L HN 0.156 nan 8.230 nan 0.000 0.432 103 L N -1.203 120.078 121.223 0.096 0.000 2.141 103 L HA -0.179 4.166 4.340 0.009 0.000 0.209 103 L C 2.358 179.419 176.870 0.318 0.000 1.094 103 L CA 1.739 56.665 54.840 0.143 0.000 0.763 103 L CB -1.282 40.706 42.059 -0.119 0.000 0.908 103 L HN 0.542 nan 8.230 nan 0.000 0.437 104 Y N -0.367 120.017 120.300 0.139 0.000 2.373 104 Y HA -0.142 4.413 4.550 0.008 0.000 0.293 104 Y C 1.902 177.905 175.900 0.171 0.000 1.129 104 Y CA 1.409 59.611 58.100 0.169 0.000 1.226 104 Y CB 0.127 38.659 38.460 0.120 0.000 1.000 104 Y HN 0.222 nan 8.280 nan 0.000 0.549 105 D N -0.401 120.150 120.400 0.253 0.000 2.355 105 D HA 0.008 4.653 4.640 0.009 0.000 0.206 105 D C -0.149 176.165 176.300 0.024 0.000 1.010 105 D CA 0.603 54.666 54.000 0.106 0.000 0.875 105 D CB 0.023 40.937 40.800 0.191 0.000 0.966 105 D HN 0.540 nan 8.370 nan 0.000 0.512 106 N N -0.543 118.211 118.700 0.090 0.000 2.598 106 N HA 0.094 4.839 4.740 0.009 0.000 0.295 106 N C -1.093 174.540 175.510 0.206 0.000 1.729 106 N CA -0.421 52.671 53.050 0.069 0.000 0.877 106 N CB 0.229 38.691 38.487 -0.042 0.000 1.405 106 N HN 0.042 nan 8.380 nan 0.000 0.491 107 Y N -0.054 120.316 120.300 0.117 0.000 2.524 107 Y HA 0.471 5.026 4.550 0.008 0.000 0.344 107 Y C 0.243 176.282 175.900 0.232 0.000 1.012 107 Y CA -1.272 56.922 58.100 0.158 0.000 1.068 107 Y CB 1.464 40.034 38.460 0.183 0.000 1.249 107 Y HN -0.129 nan 8.280 nan 0.000 0.468 108 V N 4.094 123.565 119.914 -0.738 0.000 5.861 108 V HA -0.314 3.811 4.120 0.009 0.000 0.214 108 V C 0.234 176.381 176.094 0.087 0.000 0.740 108 V CA 1.414 63.476 62.300 -0.397 0.000 0.753 108 V CB -1.086 30.482 31.823 -0.425 0.000 0.817 108 V HN 0.762 nan 8.190 nan 0.000 0.410 109 E N 3.568 123.783 120.200 0.025 0.000 2.465 109 E HA 0.152 4.508 4.350 0.009 0.000 0.260 109 E C 0.581 177.214 176.600 0.055 0.000 0.980 109 E CA -0.059 56.367 56.400 0.042 0.000 0.927 109 E CB 0.512 30.220 29.700 0.013 0.000 0.934 109 E HN 0.877 nan 8.360 nan 0.000 0.459 110 D N 3.375 123.775 120.400 -0.002 0.000 2.372 110 D HA -0.071 4.574 4.640 0.009 0.000 0.243 110 D C 1.270 177.580 176.300 0.017 0.000 1.121 110 D CA -0.546 53.419 54.000 -0.059 0.000 0.898 110 D CB 0.683 41.395 40.800 -0.147 0.000 1.202 110 D HN 0.475 nan 8.370 nan 0.000 0.428 111 I N 0.889 121.481 120.570 0.036 0.000 2.178 111 I HA -0.332 3.843 4.170 0.009 0.000 0.243 111 I C 0.434 176.591 176.117 0.067 0.000 1.019 111 I CA 1.969 63.314 61.300 0.075 0.000 1.294 111 I CB -0.280 37.770 38.000 0.083 0.000 0.996 111 I HN 0.515 nan 8.210 nan 0.000 0.415 112 D N 0.509 120.957 120.400 0.079 0.000 2.696 112 D HA 0.473 5.118 4.640 0.009 0.000 0.269 112 D C 0.408 176.710 176.300 0.003 0.000 1.319 112 D CA 0.664 54.693 54.000 0.049 0.000 0.826 112 D CB 0.097 40.935 40.800 0.062 0.000 1.086 112 D HN 0.473 nan 8.370 nan 0.000 0.481 113 A N 0.892 123.707 122.820 -0.008 0.000 2.312 113 A HA -0.178 4.147 4.320 0.009 0.000 0.286 113 A C 1.070 178.578 177.584 -0.127 0.000 1.425 113 A CA 1.512 53.514 52.037 -0.058 0.000 0.748 113 A CB -2.157 16.814 19.000 -0.047 0.000 1.126 113 A HN 0.301 nan 8.150 nan 0.000 0.368 114 T N -3.234 111.201 114.554 -0.198 0.000 3.191 114 T HA 0.481 4.836 4.350 0.009 0.000 0.285 114 T C 0.079 174.337 174.700 -0.737 0.000 0.887 114 T CA 0.360 62.193 62.100 -0.445 0.000 0.881 114 T CB 0.142 68.667 68.868 -0.571 0.000 1.217 114 T HN 0.545 nan 8.240 nan 0.000 0.591 115 F N 1.285 121.001 119.950 -0.390 0.000 2.556 115 F HA 0.846 5.378 4.527 0.008 0.000 0.327 115 F C 0.063 175.554 175.800 -0.515 0.000 1.059 115 F CA -1.267 56.377 58.000 -0.594 0.000 0.953 115 F CB 1.608 39.878 39.000 -1.217 0.000 1.227 115 F HN -0.294 nan 8.300 nan 0.000 0.478 116 R N 1.042 121.440 120.500 -0.172 0.000 2.510 116 R HA 0.400 4.745 4.340 0.009 0.000 0.287 116 R C -1.674 174.710 176.300 0.140 0.000 1.084 116 R CA -0.711 55.352 56.100 -0.063 0.000 0.934 116 R CB 0.924 31.121 30.300 -0.173 0.000 1.201 116 R HN 0.366 nan 8.270 nan 0.000 0.431 117 F N 2.205 122.264 119.950 0.181 0.000 2.612 117 F HA -0.019 4.513 4.527 0.009 0.000 0.389 117 F C 1.358 176.904 175.800 -0.423 0.000 1.055 117 F CA 0.472 58.321 58.000 -0.252 0.000 1.232 117 F CB 0.524 39.058 39.000 -0.776 0.000 1.044 117 F HN 0.249 nan 8.300 nan 0.000 0.560 118 K N 5.606 125.875 120.400 -0.219 0.000 2.363 118 K HA 0.188 4.514 4.320 0.009 0.000 0.240 118 K C -0.828 175.689 176.600 -0.139 0.000 1.169 118 K CA -0.296 55.957 56.287 -0.057 0.000 1.131 118 K CB -0.224 32.286 32.500 0.017 0.000 1.771 118 K HN 0.484 nan 8.250 nan 0.000 0.380 119 Y N 0.428 120.700 120.300 -0.047 0.000 2.607 119 Y HA -0.071 4.485 4.550 0.009 0.000 0.348 119 Y C 1.243 177.221 175.900 0.131 0.000 1.261 119 Y CA 0.441 58.435 58.100 -0.177 0.000 1.480 119 Y CB 0.710 38.918 38.460 -0.419 0.000 1.358 119 Y HN 0.501 nan 8.280 nan 0.000 0.630 120 S N -0.637 115.165 115.700 0.171 0.000 2.732 120 S HA 0.372 4.847 4.470 0.009 0.000 0.293 120 S C 0.162 174.869 174.600 0.177 0.000 1.159 120 S CA -0.894 57.395 58.200 0.149 0.000 0.847 120 S CB 1.225 64.513 63.200 0.146 0.000 1.169 120 S HN 0.705 nan 8.310 nan 0.000 0.501 121 H N 0.663 119.932 119.070 0.332 0.000 2.333 121 H HA 0.097 4.658 4.556 0.008 0.000 0.302 121 H C 1.757 177.280 175.328 0.325 0.000 1.075 121 H CA 1.889 58.144 56.048 0.345 0.000 1.348 121 H CB -0.329 29.556 29.762 0.204 0.000 1.393 121 H HN 0.741 nan 8.280 nan 0.000 0.509 122 E N 0.289 120.729 120.200 0.399 0.000 2.086 122 E HA -0.208 4.147 4.350 0.009 0.000 0.200 122 E C 2.022 178.850 176.600 0.380 0.000 1.012 122 E CA 1.159 57.787 56.400 0.379 0.000 0.812 122 E CB -0.263 29.561 29.700 0.206 0.000 0.743 122 E HN 0.216 nan 8.360 nan 0.000 0.453 123 F N 0.466 120.534 119.950 0.196 0.000 2.095 123 F HA -0.218 4.314 4.527 0.009 0.000 0.298 123 F C 1.910 177.853 175.800 0.239 0.000 1.104 123 F CA 1.532 59.659 58.000 0.213 0.000 1.232 123 F CB -0.422 38.607 39.000 0.048 0.000 0.987 123 F HN -0.043 nan 8.300 nan 0.000 0.475 124 F N 0.184 120.265 119.950 0.217 0.000 2.102 124 F HA -0.273 4.259 4.527 0.009 0.000 0.298 124 F C 2.567 178.306 175.800 -0.102 0.000 1.105 124 F CA 1.125 59.102 58.000 -0.038 0.000 1.239 124 F CB -0.469 38.511 39.000 -0.033 0.000 0.991 124 F HN -0.024 nan 8.300 nan 0.000 0.474 125 Q N -1.012 118.923 119.800 0.226 0.000 2.224 125 Q HA -0.227 4.119 4.340 0.009 0.000 0.203 125 Q C 1.825 177.938 176.000 0.188 0.000 0.970 125 Q CA 1.351 57.200 55.803 0.076 0.000 0.865 125 Q CB -0.725 27.997 28.738 -0.027 0.000 0.922 125 Q HN 0.620 nan 8.270 nan 0.000 0.445 126 W N 1.119 122.474 121.300 0.092 0.000 2.463 126 W HA 0.060 4.726 4.660 0.010 0.000 0.316 126 W C 2.330 178.790 176.519 -0.098 0.000 1.170 126 W CA 1.741 59.082 57.345 -0.006 0.000 1.355 126 W CB -0.698 28.652 29.460 -0.183 0.000 1.159 126 W HN 0.046 nan 8.180 nan 0.000 0.487 127 A N 0.457 123.010 122.820 -0.444 0.000 1.908 127 A HA -0.170 4.155 4.320 0.009 0.000 0.218 127 A C 2.102 179.632 177.584 -0.091 0.000 1.181 127 A CA 2.165 53.918 52.037 -0.473 0.000 0.627 127 A CB -0.973 17.688 19.000 -0.565 0.000 0.818 127 A HN 0.435 nan 8.150 nan 0.000 0.445 128 L N -2.154 118.998 121.223 -0.118 0.000 2.354 128 L HA 0.105 4.450 4.340 0.009 0.000 0.212 128 L C 0.991 177.786 176.870 -0.126 0.000 1.091 128 L CA 0.602 55.387 54.840 -0.092 0.000 0.828 128 L CB 0.067 41.947 42.059 -0.297 0.000 0.973 128 L HN 0.123 nan 8.230 nan 0.000 0.461 129 K N 1.157 121.351 120.400 -0.342 0.000 3.016 129 K HA 0.223 4.548 4.320 0.009 0.000 0.226 129 K C -2.329 173.910 176.600 -0.602 0.000 1.245 129 K CA -1.599 54.261 56.287 -0.711 0.000 1.174 129 K CB 0.487 32.384 32.500 -1.005 0.000 1.572 129 K HN 0.031 nan 8.250 nan 0.000 0.462 130 P HA 0.139 nan 4.420 nan 0.000 0.274 130 P C -2.719 174.448 177.300 -0.222 0.000 1.246 130 P CA -1.611 61.073 63.100 -0.693 0.000 0.795 130 P CB 0.176 31.744 31.700 -0.220 0.000 1.006 131 P HA 0.030 nan 4.420 nan 0.000 0.267 131 P C 0.827 178.193 177.300 0.110 0.000 1.209 131 P CA 1.079 64.191 63.100 0.020 0.000 0.763 131 P CB -0.213 31.495 31.700 0.014 0.000 0.816 132 G N 2.403 111.261 108.800 0.097 0.000 2.144 132 G HA2 -0.143 3.823 3.960 0.009 0.000 0.218 132 G HA3 -0.143 3.823 3.960 0.009 0.000 0.218 132 G C 0.030 174.941 174.900 0.017 0.000 0.988 132 G CA -0.283 44.828 45.100 0.018 0.000 0.659 132 G HN 0.636 nan 8.290 nan 0.000 0.522 133 W N 0.597 121.859 121.300 -0.064 0.000 1.992 133 W HA 0.809 5.474 4.660 0.009 0.000 0.360 133 W C 0.046 176.425 176.519 -0.233 0.000 1.369 133 W CA -0.341 56.976 57.345 -0.047 0.000 1.403 133 W CB 0.307 29.767 29.460 -0.001 0.000 1.215 133 W HN 0.195 nan 8.180 nan 0.000 0.643 134 R N 0.829 121.204 120.500 -0.207 0.000 2.668 134 R HA 0.165 4.511 4.340 0.009 0.000 0.272 134 R C 0.963 177.039 176.300 -0.373 0.000 1.019 134 R CA -0.928 54.759 56.100 -0.690 0.000 0.894 134 R CB 2.869 32.523 30.300 -1.078 0.000 1.228 134 R HN 0.416 nan 8.270 nan 0.000 0.460 135 K N 0.844 120.997 120.400 -0.411 0.000 2.062 135 K HA -0.107 4.218 4.320 0.009 0.000 0.205 135 K C 0.902 177.427 176.600 -0.125 0.000 1.051 135 K CA 1.628 57.796 56.287 -0.198 0.000 0.941 135 K CB 0.076 32.539 32.500 -0.062 0.000 0.719 135 K HN 0.613 nan 8.250 nan 0.000 0.440 136 D N -0.455 119.851 120.400 -0.156 0.000 2.407 136 D HA -0.188 4.457 4.640 0.009 0.000 0.234 136 D C 0.522 176.954 176.300 0.221 0.000 1.029 136 D CA 0.555 54.543 54.000 -0.020 0.000 0.937 136 D CB -0.212 40.532 40.800 -0.094 0.000 0.882 136 D HN 0.232 nan 8.370 nan 0.000 0.531 137 W N 0.354 121.614 121.300 -0.066 0.000 2.862 137 W HA 0.237 4.901 4.660 0.006 0.000 0.376 137 W C 0.202 176.818 176.519 0.162 0.000 1.028 137 W CA -0.814 56.534 57.345 0.005 0.000 1.757 137 W CB -0.791 28.682 29.460 0.022 0.000 1.128 137 W HN 0.210 nan 8.180 nan 0.000 0.566 138 H N 0.163 119.380 119.070 0.245 0.000 2.410 138 H HA 0.315 4.876 4.556 0.009 0.000 0.232 138 H C 0.079 175.498 175.328 0.152 0.000 1.535 138 H CA -0.557 55.607 56.048 0.192 0.000 1.310 138 H CB 0.745 30.683 29.762 0.294 0.000 1.518 138 H HN -0.425 nan 8.280 nan 0.000 0.545 139 V N 1.445 121.398 119.914 0.065 0.000 2.811 139 V HA 0.335 4.460 4.120 0.009 0.000 0.302 139 V C 1.024 177.222 176.094 0.174 0.000 1.063 139 V CA -0.201 62.168 62.300 0.114 0.000 1.088 139 V CB 1.478 33.339 31.823 0.064 0.000 0.982 139 V HN 0.748 nan 8.190 nan 0.000 0.485 140 G N 1.874 110.869 108.800 0.327 0.000 2.725 140 G HA2 0.679 4.644 3.960 0.009 0.000 0.288 140 G HA3 0.679 4.644 3.960 0.009 0.000 0.288 140 G C -1.756 173.271 174.900 0.213 0.000 1.399 140 G CA -0.577 44.718 45.100 0.325 0.000 0.859 140 G HN 0.596 nan 8.290 nan 0.000 0.479 141 V N 0.585 120.551 119.914 0.086 0.000 2.567 141 V HA 0.544 4.669 4.120 0.009 0.000 0.298 141 V C -0.158 175.929 176.094 -0.012 0.000 1.047 141 V CA -0.720 61.528 62.300 -0.086 0.000 0.880 141 V CB 1.510 33.184 31.823 -0.249 0.000 1.009 141 V HN 0.803 nan 8.190 nan 0.000 0.429 142 R N 2.414 122.931 120.500 0.029 0.000 2.943 142 R HA 0.854 5.199 4.340 0.009 0.000 0.246 142 R C -1.288 175.123 176.300 0.185 0.000 1.201 142 R CA -0.925 55.228 56.100 0.089 0.000 1.056 142 R CB 2.302 32.642 30.300 0.067 0.000 1.243 142 R HN 0.456 nan 8.270 nan 0.000 0.498 143 V N 1.854 121.857 119.914 0.149 0.000 2.398 143 V HA 0.152 4.277 4.120 0.009 0.000 0.286 143 V C 0.862 176.946 176.094 -0.017 0.000 1.026 143 V CA -0.524 61.826 62.300 0.083 0.000 0.868 143 V CB 1.509 33.365 31.823 0.055 0.000 0.982 143 V HN 0.708 nan 8.190 nan 0.000 0.443 144 K N 2.045 122.396 120.400 -0.082 0.000 2.063 144 K HA -0.154 4.171 4.320 0.009 0.000 0.208 144 K C 2.073 178.639 176.600 -0.056 0.000 1.048 144 K CA 1.889 58.137 56.287 -0.064 0.000 0.928 144 K CB -0.166 32.279 32.500 -0.091 0.000 0.713 144 K HN 0.746 nan 8.250 nan 0.000 0.442 145 S N 0.596 116.248 115.700 -0.081 0.000 2.502 145 S HA -0.198 4.277 4.470 0.009 0.000 0.219 145 S C 2.276 176.855 174.600 -0.034 0.000 1.064 145 S CA 2.162 60.325 58.200 -0.061 0.000 1.173 145 S CB -1.011 62.142 63.200 -0.077 0.000 1.118 145 S HN 0.584 nan 8.310 nan 0.000 0.406 146 T N -1.331 113.206 114.554 -0.027 0.000 2.985 146 T HA 0.335 4.690 4.350 0.009 0.000 0.266 146 T C 1.386 176.085 174.700 -0.001 0.000 1.076 146 T CA 0.881 62.974 62.100 -0.012 0.000 1.135 146 T CB -0.590 68.273 68.868 -0.008 0.000 0.890 146 T HN 1.160 nan 8.240 nan 0.000 0.480 147 G N 2.305 111.108 108.800 0.004 0.000 2.248 147 G HA2 -0.217 3.748 3.960 0.009 0.000 0.252 147 G HA3 -0.217 3.748 3.960 0.009 0.000 0.252 147 G C -0.264 174.651 174.900 0.026 0.000 1.085 147 G CA 0.118 45.228 45.100 0.017 0.000 0.845 147 G HN 1.028 nan 8.290 nan 0.000 0.494 148 K N -0.772 119.648 120.400 0.033 0.000 2.156 148 K HA 0.827 5.153 4.320 0.009 0.000 0.250 148 K C -0.032 176.597 176.600 0.049 0.000 0.955 148 K CA -1.418 54.891 56.287 0.035 0.000 0.855 148 K CB 1.997 34.512 32.500 0.024 0.000 1.101 148 K HN 0.257 nan 8.250 nan 0.000 0.434 149 L N 3.803 125.055 121.223 0.049 0.000 2.369 149 L HA 0.078 4.423 4.340 0.009 0.000 0.279 149 L C 0.324 177.240 176.870 0.076 0.000 1.108 149 L CA 0.202 55.077 54.840 0.058 0.000 0.852 149 L CB 1.272 43.353 42.059 0.038 0.000 1.169 149 L HN 0.751 nan 8.230 nan 0.000 0.452 150 V N 2.027 121.977 119.914 0.060 0.000 3.635 150 V HA 0.726 4.851 4.120 0.009 0.000 0.266 150 V C 0.559 176.699 176.094 0.077 0.000 1.316 150 V CA 0.506 62.847 62.300 0.070 0.000 1.060 150 V CB -0.389 31.419 31.823 -0.026 0.000 0.820 150 V HN 0.781 nan 8.190 nan 0.000 0.447 151 A N -0.248 122.608 122.820 0.060 0.000 2.587 151 A HA 0.882 5.207 4.320 0.009 0.000 0.293 151 A C -1.632 176.081 177.584 0.215 0.000 1.087 151 A CA -0.529 51.563 52.037 0.092 0.000 0.692 151 A CB 2.666 21.654 19.000 -0.020 0.000 1.291 151 A HN 0.496 nan 8.150 nan 0.000 0.407 152 F N -0.162 119.810 119.950 0.036 0.000 2.686 152 F HA 0.843 5.376 4.527 0.010 0.000 0.311 152 F C -1.412 174.431 175.800 0.072 0.000 1.128 152 F CA -0.869 57.158 58.000 0.044 0.000 0.946 152 F CB 1.685 40.681 39.000 -0.006 0.000 1.336 152 F HN 0.717 nan 8.300 nan 0.000 0.457 153 I N 2.883 122.924 120.570 -0.881 0.000 2.758 153 I HA 0.589 4.765 4.170 0.009 0.000 0.283 153 I C -1.984 173.677 176.117 -0.759 0.000 1.566 153 I CA -0.155 60.829 61.300 -0.527 0.000 1.084 153 I CB 1.015 38.890 38.000 -0.208 0.000 1.469 153 I HN 0.910 nan 8.210 nan 0.000 0.422 154 A N 5.426 127.970 122.820 -0.459 0.000 2.322 154 A HA 1.018 5.343 4.320 0.009 0.000 0.327 154 A C -0.922 176.646 177.584 -0.026 0.000 1.134 154 A CA -0.111 51.809 52.037 -0.196 0.000 0.831 154 A CB 1.779 20.783 19.000 0.006 0.000 1.288 154 A HN 1.100 nan 8.150 nan 0.000 0.472 155 A N 0.299 123.151 122.820 0.054 0.000 2.393 155 A HA 0.795 5.120 4.320 0.009 0.000 0.306 155 A C -0.403 177.290 177.584 0.182 0.000 1.050 155 A CA -0.400 51.607 52.037 -0.049 0.000 0.724 155 A CB 1.446 20.171 19.000 -0.459 0.000 1.248 155 A HN 0.835 nan 8.150 nan 0.000 0.424 156 T N 4.110 118.768 114.554 0.173 0.000 2.876 156 T HA 0.679 5.034 4.350 0.009 0.000 0.289 156 T C -2.888 171.989 174.700 0.296 0.000 1.014 156 T CA -1.067 61.229 62.100 0.328 0.000 0.986 156 T CB 1.989 71.056 68.868 0.331 0.000 1.021 156 T HN 0.564 nan 8.240 nan 0.000 0.458 157 P HA 0.372 nan 4.420 nan 0.000 0.269 157 P C -1.054 176.404 177.300 0.263 0.000 1.209 157 P CA -0.232 63.065 63.100 0.328 0.000 0.776 157 P CB 1.035 32.937 31.700 0.337 0.000 0.876 158 V N 2.327 122.349 119.914 0.180 0.000 2.903 158 V HA 0.293 4.418 4.120 0.009 0.000 0.289 158 V C -1.012 175.113 176.094 0.052 0.000 1.355 158 V CA -0.362 62.016 62.300 0.129 0.000 0.953 158 V CB 2.463 34.370 31.823 0.139 0.000 1.102 158 V HN 0.737 nan 8.190 nan 0.000 0.435 159 T N 4.716 119.253 114.554 -0.027 0.000 2.771 159 T HA 0.806 5.161 4.350 0.009 0.000 0.281 159 T C -0.620 174.020 174.700 -0.101 0.000 0.982 159 T CA -0.402 61.620 62.100 -0.131 0.000 0.978 159 T CB 1.098 69.901 68.868 -0.110 0.000 0.930 159 T HN 0.855 nan 8.240 nan 0.000 0.447 160 F N -0.262 119.631 119.950 -0.095 0.000 2.618 160 F HA 0.892 5.424 4.527 0.008 0.000 0.332 160 F C -0.419 175.316 175.800 -0.108 0.000 1.061 160 F CA -1.730 56.204 58.000 -0.110 0.000 0.974 160 F CB 1.732 40.679 39.000 -0.087 0.000 1.310 160 F HN 0.614 nan 8.300 nan 0.000 0.491 161 K N 1.748 122.296 120.400 0.247 0.000 2.482 161 K HA 0.546 4.872 4.320 0.009 0.000 0.251 161 K C -2.047 174.640 176.600 0.145 0.000 0.936 161 K CA -0.637 55.719 56.287 0.115 0.000 0.791 161 K CB 1.865 34.349 32.500 -0.028 0.000 1.213 161 K HN 0.895 nan 8.250 nan 0.000 0.428 162 L N 5.054 126.356 121.223 0.133 0.000 2.259 162 L HA 0.211 4.556 4.340 0.009 0.000 0.288 162 L C 0.963 177.871 176.870 0.063 0.000 1.051 162 L CA -0.733 54.170 54.840 0.104 0.000 0.824 162 L CB 0.842 42.985 42.059 0.139 0.000 1.206 162 L HN 0.711 nan 8.230 nan 0.000 0.429 163 N N 2.298 121.021 118.700 0.038 0.000 2.058 163 N HA -0.151 4.594 4.740 0.009 0.000 0.191 163 N C 1.540 177.059 175.510 0.015 0.000 1.037 163 N CA 1.217 54.273 53.050 0.009 0.000 0.848 163 N CB 0.084 38.564 38.487 -0.011 0.000 1.021 163 N HN 0.453 nan 8.380 nan 0.000 0.422 164 K N 1.057 121.474 120.400 0.028 0.000 1.981 164 K HA -0.109 4.216 4.320 0.009 0.000 0.228 164 K C 1.775 178.399 176.600 0.039 0.000 1.050 164 K CA 1.745 58.048 56.287 0.026 0.000 1.001 164 K CB -1.137 31.387 32.500 0.039 0.000 0.738 164 K HN 0.349 nan 8.250 nan 0.000 0.447 165 S N 1.307 117.051 115.700 0.073 0.000 2.803 165 S HA -0.076 4.399 4.470 0.009 0.000 0.226 165 S C 0.399 175.039 174.600 0.065 0.000 0.962 165 S CA 0.331 58.580 58.200 0.082 0.000 0.968 165 S CB -1.294 61.984 63.200 0.130 0.000 0.786 165 S HN 0.447 nan 8.310 nan 0.000 0.527 166 N N 0.735 119.460 118.700 0.042 0.000 2.725 166 N HA -0.231 4.514 4.740 0.009 0.000 0.280 166 N C -0.789 174.739 175.510 0.029 0.000 1.017 166 N CA 0.337 53.399 53.050 0.020 0.000 0.813 166 N CB -0.483 38.008 38.487 0.007 0.000 0.931 166 N HN 0.411 nan 8.380 nan 0.000 0.570 167 K N 1.166 121.593 120.400 0.044 0.000 2.378 167 K HA 0.572 4.897 4.320 0.009 0.000 0.252 167 K C -1.055 175.544 176.600 -0.002 0.000 0.931 167 K CA -0.656 55.657 56.287 0.045 0.000 0.794 167 K CB 2.119 34.688 32.500 0.114 0.000 1.181 167 K HN 0.054 nan 8.250 nan 0.000 0.425 168 V N 5.145 125.026 119.914 -0.054 0.000 2.628 168 V HA 0.609 4.734 4.120 0.009 0.000 0.306 168 V C -0.554 175.399 176.094 -0.236 0.000 1.045 168 V CA -0.737 61.477 62.300 -0.143 0.000 0.905 168 V CB 1.561 33.312 31.823 -0.121 0.000 0.997 168 V HN 0.650 nan 8.190 nan 0.000 0.436 169 I N 3.086 123.355 120.570 -0.502 0.000 2.607 169 I HA 0.366 4.542 4.170 0.009 0.000 0.290 169 I C -0.992 174.716 176.117 -0.681 0.000 1.129 169 I CA -0.579 60.369 61.300 -0.587 0.000 1.042 169 I CB 2.340 39.880 38.000 -0.767 0.000 1.242 169 I HN 0.525 nan 8.210 nan 0.000 0.421 170 D N 5.074 125.277 120.400 -0.328 0.000 2.264 170 D HA 0.437 5.082 4.640 0.009 0.000 0.250 170 D C -0.015 176.191 176.300 -0.156 0.000 1.113 170 D CA 0.245 54.121 54.000 -0.206 0.000 0.871 170 D CB 2.103 42.860 40.800 -0.071 0.000 1.167 170 D HN 0.650 nan 8.370 nan 0.000 0.447 171 S N 0.820 116.465 115.700 -0.092 0.000 3.497 171 S HA 0.658 5.133 4.470 0.009 0.000 0.319 171 S C -0.991 173.647 174.600 0.064 0.000 1.195 171 S CA -0.430 57.782 58.200 0.020 0.000 1.118 171 S CB 1.045 64.336 63.200 0.152 0.000 1.495 171 S HN 0.418 nan 8.310 nan 0.000 0.655 172 V N -1.800 118.163 119.914 0.081 0.000 3.232 172 V HA 0.774 4.899 4.120 0.009 0.000 0.303 172 V C -1.709 174.445 176.094 0.101 0.000 1.311 172 V CA -0.958 61.370 62.300 0.048 0.000 1.061 172 V CB 1.406 33.124 31.823 -0.174 0.000 1.085 172 V HN 1.009 nan 8.190 nan 0.000 0.447 173 E N 1.803 122.062 120.200 0.098 0.000 2.179 173 E HA 0.582 4.937 4.350 0.009 0.000 0.275 173 E C -1.234 175.415 176.600 0.082 0.000 0.945 173 E CA -0.898 55.574 56.400 0.120 0.000 0.792 173 E CB 2.363 32.126 29.700 0.106 0.000 1.125 173 E HN 0.542 nan 8.360 nan 0.000 0.397 174 I N 3.021 123.660 120.570 0.115 0.000 2.315 174 I HA 0.313 4.488 4.170 0.009 0.000 0.291 174 I C 0.068 176.210 176.117 0.041 0.000 1.006 174 I CA -0.241 61.074 61.300 0.025 0.000 1.265 174 I CB 0.423 38.373 38.000 -0.084 0.000 1.387 174 I HN 0.503 nan 8.210 nan 0.000 0.475 175 N N 4.261 122.984 118.700 0.039 0.000 2.853 175 N HA 0.403 5.148 4.740 0.009 0.000 0.258 175 N C -0.230 175.347 175.510 0.111 0.000 1.444 175 N CA -0.390 52.662 53.050 0.003 0.000 0.837 175 N CB 1.933 40.377 38.487 -0.073 0.000 1.489 175 N HN 0.392 nan 8.380 nan 0.000 0.529 176 F N -1.204 118.762 119.950 0.027 0.000 3.034 176 F HA -0.236 4.296 4.527 0.008 0.000 0.286 176 F C 0.376 176.203 175.800 0.045 0.000 0.804 176 F CA -0.005 57.965 58.000 -0.050 0.000 1.161 176 F CB -1.383 37.697 39.000 0.133 0.000 1.317 176 F HN 0.331 nan 8.300 nan 0.000 0.453 177 L N 1.351 122.701 121.223 0.211 0.000 2.500 177 L HA 0.450 4.795 4.340 0.009 0.000 0.272 177 L C 0.005 177.065 176.870 0.317 0.000 1.149 177 L CA -0.426 54.515 54.840 0.169 0.000 0.897 177 L CB 0.634 42.736 42.059 0.072 0.000 1.178 177 L HN 0.330 nan 8.230 nan 0.000 0.473 178 C N 5.950 125.415 119.300 0.275 0.000 2.888 178 C HA 0.803 5.269 4.460 0.009 0.000 0.308 178 C C -0.731 174.373 174.990 0.189 0.000 1.213 178 C CA -0.681 58.522 59.018 0.310 0.000 1.461 178 C CB 1.178 29.119 27.740 0.335 0.000 1.934 178 C HN 0.854 nan 8.230 nan 0.000 0.474 179 I N 2.499 123.158 120.570 0.149 0.000 2.730 179 I HA 0.362 4.537 4.170 0.009 0.000 0.298 179 I C -0.153 176.023 176.117 0.097 0.000 1.089 179 I CA -0.229 61.126 61.300 0.092 0.000 1.041 179 I CB 1.604 39.630 38.000 0.043 0.000 1.235 179 I HN 0.793 nan 8.210 nan 0.000 0.423 180 H N 4.689 123.775 119.070 0.027 0.000 2.964 180 H HA 0.089 4.650 4.556 0.008 0.000 0.328 180 H C 1.023 176.374 175.328 0.039 0.000 1.030 180 H CA 0.777 56.850 56.048 0.042 0.000 1.445 180 H CB 0.811 30.589 29.762 0.026 0.000 1.449 180 H HN 0.458 nan 8.280 nan 0.000 0.581 181 K N 3.126 123.301 120.400 -0.375 0.000 2.207 181 K HA -0.275 4.050 4.320 0.009 0.000 0.208 181 K C 1.231 177.836 176.600 0.010 0.000 1.046 181 K CA 2.020 58.213 56.287 -0.158 0.000 0.929 181 K CB 0.067 32.451 32.500 -0.193 0.000 0.720 181 K HN 0.463 nan 8.250 nan 0.000 0.463 182 K N -0.238 120.282 120.400 0.199 0.000 2.367 182 K HA 0.097 4.422 4.320 0.009 0.000 0.194 182 K C 0.903 177.607 176.600 0.173 0.000 1.027 182 K CA 0.095 56.525 56.287 0.238 0.000 1.075 182 K CB 0.487 33.182 32.500 0.324 0.000 0.845 182 K HN -0.065 nan 8.250 nan 0.000 0.529 183 L N 0.990 122.311 121.223 0.163 0.000 2.611 183 L HA 0.196 4.541 4.340 0.009 0.000 0.229 183 L C 0.181 177.061 176.870 0.016 0.000 1.137 183 L CA 0.616 55.486 54.840 0.049 0.000 0.901 183 L CB -0.601 41.437 42.059 -0.035 0.000 1.098 183 L HN 0.078 nan 8.230 nan 0.000 0.456 184 R N -0.171 120.352 120.500 0.037 0.000 2.738 184 R HA 0.074 4.419 4.340 0.009 0.000 0.275 184 R C 0.612 176.924 176.300 0.020 0.000 1.121 184 R CA -0.152 55.960 56.100 0.020 0.000 1.207 184 R CB 0.068 30.380 30.300 0.020 0.000 1.141 184 R HN 0.132 nan 8.270 nan 0.000 0.571 185 N N -0.787 117.922 118.700 0.015 0.000 2.732 185 N HA -0.188 4.557 4.740 0.009 0.000 0.250 185 N C -0.137 175.385 175.510 0.020 0.000 1.097 185 N CA 0.668 53.728 53.050 0.017 0.000 0.812 185 N CB -0.165 38.336 38.487 0.022 0.000 1.148 185 N HN 0.382 nan 8.380 nan 0.000 0.572 186 K N 0.771 121.179 120.400 0.014 0.000 2.373 186 K HA 0.188 4.513 4.320 0.009 0.000 0.202 186 K C -0.011 176.595 176.600 0.010 0.000 1.025 186 K CA -0.080 56.217 56.287 0.017 0.000 1.115 186 K CB 0.480 32.987 32.500 0.012 0.000 0.858 186 K HN 0.243 nan 8.250 nan 0.000 0.525 187 R N 0.874 121.378 120.500 0.007 0.000 3.205 187 R HA -0.194 4.152 4.340 0.009 0.000 0.249 187 R C 0.771 177.072 176.300 0.001 0.000 0.937 187 R CA 0.152 56.257 56.100 0.008 0.000 0.641 187 R CB -1.844 28.467 30.300 0.018 0.000 1.114 187 R HN 0.139 nan 8.270 nan 0.000 0.451 188 L N 0.050 121.262 121.223 -0.018 0.000 2.269 188 L HA 0.160 4.505 4.340 0.009 0.000 0.200 188 L C 2.398 179.261 176.870 -0.013 0.000 1.069 188 L CA 1.933 56.749 54.840 -0.040 0.000 0.804 188 L CB -0.347 41.652 42.059 -0.100 0.000 0.987 188 L HN 0.389 nan 8.230 nan 0.000 0.468 189 A N 0.736 123.550 122.820 -0.010 0.000 1.909 189 A HA -0.246 4.079 4.320 0.009 0.000 0.221 189 A C 0.007 177.595 177.584 0.007 0.000 1.223 189 A CA 2.655 54.690 52.037 -0.003 0.000 0.658 189 A CB -2.265 16.728 19.000 -0.011 0.000 0.831 189 A HN 0.415 nan 8.150 nan 0.000 0.462 190 P HA -0.157 nan 4.420 nan 0.000 0.215 190 P C 1.694 179.026 177.300 0.053 0.000 1.163 190 P CA 1.893 65.012 63.100 0.032 0.000 0.894 190 P CB -0.239 31.483 31.700 0.036 0.000 0.791 191 V N -0.473 119.484 119.914 0.071 0.000 2.252 191 V HA -0.273 3.853 4.120 0.009 0.000 0.249 191 V C 2.493 178.697 176.094 0.184 0.000 1.056 191 V CA 1.820 64.200 62.300 0.133 0.000 1.022 191 V CB -1.492 30.421 31.823 0.150 0.000 0.641 191 V HN 0.096 nan 8.190 nan 0.000 0.445 192 L N -0.798 120.523 121.223 0.163 0.000 2.081 192 L HA -0.242 4.103 4.340 0.009 0.000 0.212 192 L C 2.326 179.224 176.870 0.047 0.000 1.080 192 L CA 1.804 56.748 54.840 0.173 0.000 0.754 192 L CB -0.463 41.645 42.059 0.081 0.000 0.893 192 L HN 0.342 nan 8.230 nan 0.000 0.433 193 I N -0.911 119.662 120.570 0.006 0.000 2.333 193 I HA -0.215 3.961 4.170 0.009 0.000 0.246 193 I C 2.394 178.469 176.117 -0.069 0.000 1.106 193 I CA 0.933 62.205 61.300 -0.047 0.000 1.411 193 I CB -0.278 37.715 38.000 -0.011 0.000 1.082 193 I HN 0.140 nan 8.210 nan 0.000 0.420 194 K N 0.554 120.940 120.400 -0.023 0.000 2.280 194 K HA -0.225 4.101 4.320 0.009 0.000 0.202 194 K C 1.939 178.474 176.600 -0.107 0.000 1.047 194 K CA 1.331 57.586 56.287 -0.055 0.000 0.942 194 K CB -0.010 32.490 32.500 0.001 0.000 0.739 194 K HN 0.233 nan 8.250 nan 0.000 0.457 195 E N 1.311 121.443 120.200 -0.113 0.000 2.102 195 E HA -0.090 4.265 4.350 0.009 0.000 0.190 195 E C 1.727 178.153 176.600 -0.290 0.000 0.971 195 E CA 0.396 56.639 56.400 -0.262 0.000 0.821 195 E CB -0.123 29.295 29.700 -0.471 0.000 0.777 195 E HN 0.092 nan 8.360 nan 0.000 0.460 196 I N 0.726 121.156 120.570 -0.233 0.000 2.423 196 I HA -0.210 3.965 4.170 0.009 0.000 0.254 196 I C 1.743 177.668 176.117 -0.321 0.000 1.151 196 I CA 1.481 62.623 61.300 -0.264 0.000 1.421 196 I CB -0.396 37.463 38.000 -0.236 0.000 1.079 196 I HN 0.145 nan 8.210 nan 0.000 0.431 197 T N 0.333 114.712 114.554 -0.290 0.000 2.668 197 T HA -0.171 4.185 4.350 0.009 0.000 0.258 197 T C 2.012 176.531 174.700 -0.301 0.000 1.051 197 T CA 1.451 63.358 62.100 -0.322 0.000 1.155 197 T CB -0.331 68.345 68.868 -0.320 0.000 0.864 197 T HN 0.327 nan 8.240 nan 0.000 0.413 198 R N 1.028 121.382 120.500 -0.243 0.000 2.133 198 R HA -0.201 4.144 4.340 0.009 0.000 0.245 198 R C 2.518 178.704 176.300 -0.189 0.000 1.137 198 R CA 1.829 57.807 56.100 -0.204 0.000 0.947 198 R CB -0.188 30.003 30.300 -0.183 0.000 0.865 198 R HN 0.325 nan 8.270 nan 0.000 0.437 199 R N -0.542 119.851 120.500 -0.177 0.000 2.127 199 R HA -0.106 4.239 4.340 0.009 0.000 0.238 199 R C 2.190 178.552 176.300 0.103 0.000 1.134 199 R CA 1.558 57.633 56.100 -0.042 0.000 0.975 199 R CB -0.037 30.261 30.300 -0.002 0.000 0.865 199 R HN 0.186 nan 8.270 nan 0.000 0.447 200 V N 0.567 120.402 119.914 -0.131 0.000 2.500 200 V HA -0.119 4.006 4.120 0.009 0.000 0.243 200 V C 1.440 177.374 176.094 -0.266 0.000 1.039 200 V CA 1.413 63.622 62.300 -0.152 0.000 1.053 200 V CB -0.550 30.952 31.823 -0.534 0.000 0.695 200 V HN 0.360 nan 8.190 nan 0.000 0.463 201 N N 0.601 119.022 118.700 -0.465 0.000 2.322 201 N HA -0.176 4.569 4.740 0.009 0.000 0.189 201 N C 0.858 176.011 175.510 -0.595 0.000 1.012 201 N CA 0.742 53.279 53.050 -0.855 0.000 0.880 201 N CB -0.084 38.018 38.487 -0.642 0.000 0.967 201 N HN 0.368 nan 8.380 nan 0.000 0.439 202 K N 1.073 121.323 120.400 -0.250 0.000 2.968 202 K HA 0.085 4.410 4.320 0.009 0.000 0.249 202 K C 0.129 176.691 176.600 -0.063 0.000 1.062 202 K CA 0.453 56.675 56.287 -0.107 0.000 1.215 202 K CB 0.535 33.000 32.500 -0.057 0.000 1.097 202 K HN 0.318 nan 8.250 nan 0.000 0.462 203 Q N -0.325 119.414 119.800 -0.102 0.000 1.906 203 Q HA 0.023 4.368 4.340 0.009 0.000 0.199 203 Q C -0.538 175.450 176.000 -0.020 0.000 0.816 203 Q CA -0.185 55.606 55.803 -0.020 0.000 0.951 203 Q CB 0.095 28.883 28.738 0.082 0.000 1.246 203 Q HN 0.250 nan 8.270 nan 0.000 0.407 204 N N 1.049 119.732 118.700 -0.028 0.000 2.693 204 N HA -0.186 4.559 4.740 0.009 0.000 0.249 204 N C -1.004 174.536 175.510 0.050 0.000 1.119 204 N CA 0.626 53.855 53.050 0.298 0.000 0.717 204 N CB -0.862 37.830 38.487 0.343 0.000 1.071 204 N HN 0.427 nan 8.380 nan 0.000 0.555 205 I N 0.030 120.307 120.570 -0.488 0.000 2.328 205 I HA 0.201 4.376 4.170 0.009 0.000 0.287 205 I C -0.058 175.659 176.117 -0.667 0.000 1.012 205 I CA -0.508 60.600 61.300 -0.321 0.000 1.195 205 I CB 0.539 38.438 38.000 -0.168 0.000 1.350 205 I HN 0.173 nan 8.210 nan 0.000 0.464 206 W N 4.712 126.019 121.300 0.012 0.000 2.506 206 W HA 0.419 5.081 4.660 0.003 0.000 0.394 206 W C -0.038 176.512 176.519 0.050 0.000 0.920 206 W CA -0.347 57.005 57.345 0.011 0.000 2.221 206 W CB 0.177 29.651 29.460 0.022 0.000 1.197 206 W HN 0.336 nan 8.180 nan 0.000 0.627 207 Q N 0.712 120.621 119.800 0.182 0.000 2.377 207 Q HA 0.800 5.145 4.340 0.009 0.000 0.279 207 Q C -0.804 175.330 176.000 0.223 0.000 1.049 207 Q CA -0.524 55.429 55.803 0.249 0.000 0.825 207 Q CB 2.696 31.618 28.738 0.307 0.000 1.401 207 Q HN 0.026 nan 8.270 nan 0.000 0.404 208 A N 1.531 124.545 122.820 0.323 0.000 2.556 208 A HA 0.881 5.206 4.320 0.009 0.000 0.294 208 A C -1.879 175.948 177.584 0.405 0.000 1.091 208 A CA -0.544 51.689 52.037 0.328 0.000 0.704 208 A CB 1.317 20.480 19.000 0.270 0.000 1.300 208 A HN 0.635 nan 8.150 nan 0.000 0.406 209 L N 1.185 122.606 121.223 0.329 0.000 2.341 209 L HA 0.925 5.270 4.340 0.009 0.000 0.267 209 L C -1.440 175.626 176.870 0.327 0.000 1.009 209 L CA -0.840 54.100 54.840 0.167 0.000 0.819 209 L CB 2.031 44.117 42.059 0.045 0.000 1.323 209 L HN 0.937 nan 8.230 nan 0.000 0.425 210 Y N -0.368 119.981 120.300 0.082 0.000 2.620 210 Y HA 0.574 5.129 4.550 0.008 0.000 0.331 210 Y C -0.928 174.972 175.900 0.001 0.000 1.173 210 Y CA -1.141 56.971 58.100 0.021 0.000 1.076 210 Y CB 0.903 39.367 38.460 0.008 0.000 1.336 210 Y HN 0.525 nan 8.280 nan 0.000 0.459 211 T N -0.485 114.091 114.554 0.036 0.000 2.885 211 T HA 0.973 5.328 4.350 0.009 0.000 0.285 211 T C -0.069 174.661 174.700 0.050 0.000 1.019 211 T CA -0.261 61.778 62.100 -0.102 0.000 1.010 211 T CB 1.736 70.366 68.868 -0.397 0.000 1.022 211 T HN 1.730 nan 8.240 nan 0.000 0.466 212 G N -0.358 108.501 108.800 0.097 0.000 2.495 212 G HA2 0.575 4.540 3.960 0.009 0.000 0.294 212 G HA3 0.575 4.540 3.960 0.009 0.000 0.294 212 G C -0.184 174.777 174.900 0.103 0.000 1.397 212 G CA -0.467 44.679 45.100 0.076 0.000 0.790 212 G HN 0.971 nan 8.290 nan 0.000 0.486 213 G N 0.348 109.179 108.800 0.052 0.000 2.248 213 G HA2 0.405 4.371 3.960 0.009 0.000 0.260 213 G HA3 0.405 4.371 3.960 0.009 0.000 0.260 213 G C 0.767 175.713 174.900 0.077 0.000 1.214 213 G CA 0.692 45.824 45.100 0.053 0.000 0.979 213 G HN 1.341 nan 8.290 nan 0.000 0.454 214 S N 1.913 117.672 115.700 0.098 0.000 3.211 214 S HA -0.049 4.427 4.470 0.009 0.000 0.375 214 S C 1.242 175.888 174.600 0.076 0.000 0.945 214 S CA 0.826 59.090 58.200 0.106 0.000 1.951 214 S CB -0.789 62.435 63.200 0.039 0.000 1.183 214 S HN 0.745 nan 8.310 nan 0.000 0.649 215 I N -1.689 118.944 120.570 0.104 0.000 3.486 215 I HA 0.258 4.433 4.170 0.009 0.000 0.263 215 I C -0.002 176.153 176.117 0.063 0.000 1.088 215 I CA -0.761 60.569 61.300 0.050 0.000 1.548 215 I CB -0.281 37.722 38.000 0.004 0.000 1.776 215 I HN 0.175 nan 8.210 nan 0.000 0.397 216 L N 3.605 124.828 121.223 -0.001 0.000 2.557 216 L HA 0.014 4.360 4.340 0.009 0.000 0.308 216 L C -1.877 175.086 176.870 0.154 0.000 1.283 216 L CA 0.146 54.962 54.840 -0.040 0.000 0.847 216 L CB -1.032 40.764 42.059 -0.438 0.000 1.088 216 L HN 0.310 nan 8.230 nan 0.000 0.537 217 P HA -0.019 nan 4.420 nan 0.000 0.259 217 P C -0.091 177.288 177.300 0.131 0.000 1.211 217 P CA 0.142 63.303 63.100 0.101 0.000 0.810 217 P CB -0.340 31.394 31.700 0.056 0.000 0.815 218 T N 1.978 116.581 114.554 0.083 0.000 1.586 218 T HA -0.111 4.244 4.350 0.009 0.000 0.639 218 T C -2.172 172.466 174.700 -0.104 0.000 0.947 218 T CA -0.842 61.259 62.100 0.002 0.000 3.397 218 T CB -1.792 67.070 68.868 -0.010 0.000 1.950 218 T HN 0.460 nan 8.240 nan 0.000 0.385 219 P HA 0.279 nan 4.420 nan 0.000 0.280 219 P C 1.263 178.335 177.300 -0.380 0.000 1.244 219 P CA -0.930 61.752 63.100 -0.695 0.000 0.784 219 P CB 1.211 32.469 31.700 -0.737 0.000 0.913 220 L N 2.314 123.312 121.223 -0.375 0.000 2.197 220 L HA -0.114 4.231 4.340 0.009 0.000 0.215 220 L C 0.984 177.767 176.870 -0.144 0.000 1.095 220 L CA 2.410 57.133 54.840 -0.195 0.000 0.764 220 L CB -0.683 41.271 42.059 -0.175 0.000 0.897 220 L HN 0.759 nan 8.230 nan 0.000 0.436 221 T N -3.438 111.023 114.554 -0.155 0.000 2.669 221 T HA 0.337 4.692 4.350 0.009 0.000 0.283 221 T C -1.439 173.243 174.700 -0.029 0.000 1.967 221 T CA -0.041 62.013 62.100 -0.077 0.000 0.941 221 T CB 0.723 69.547 68.868 -0.073 0.000 2.124 221 T HN -0.005 nan 8.240 nan 0.000 0.439 222 T N 0.995 115.573 114.554 0.040 0.000 3.395 222 T HA 0.570 4.925 4.350 0.009 0.000 0.330 222 T C -0.969 173.818 174.700 0.145 0.000 1.076 222 T CA -0.487 61.681 62.100 0.113 0.000 1.070 222 T CB 0.485 69.412 68.868 0.098 0.000 1.119 222 T HN 0.855 nan 8.240 nan 0.000 0.462 223 C N 2.329 121.748 119.300 0.199 0.000 2.454 223 C HA 0.795 5.260 4.460 0.009 0.000 0.336 223 C C 0.421 175.484 174.990 0.122 0.000 1.189 223 C CA -1.044 58.071 59.018 0.162 0.000 1.877 223 C CB 1.381 29.244 27.740 0.206 0.000 2.348 223 C HN 0.920 nan 8.230 nan 0.000 0.508 224 R N 0.585 121.106 120.500 0.036 0.000 2.664 224 R HA 0.441 4.786 4.340 0.009 0.000 0.286 224 R C -0.975 175.306 176.300 -0.032 0.000 0.967 224 R CA -0.399 55.592 56.100 -0.182 0.000 0.933 224 R CB 0.794 30.922 30.300 -0.287 0.000 1.146 224 R HN 0.845 nan 8.270 nan 0.000 0.468 225 Y N 1.989 122.122 120.300 -0.277 0.000 2.550 225 Y HA 0.008 4.563 4.550 0.008 0.000 0.343 225 Y C 0.475 176.244 175.900 -0.219 0.000 1.245 225 Y CA -0.367 57.607 58.100 -0.210 0.000 1.462 225 Y CB 0.849 39.197 38.460 -0.186 0.000 1.340 225 Y HN 0.323 nan 8.280 nan 0.000 0.604 226 Q N 1.714 121.434 119.800 -0.133 0.000 2.340 226 Q HA 0.341 4.686 4.340 0.009 0.000 0.276 226 Q C -1.739 174.100 176.000 -0.269 0.000 1.048 226 Q CA -0.837 54.931 55.803 -0.059 0.000 0.832 226 Q CB 2.673 31.499 28.738 0.147 0.000 1.373 226 Q HN 0.757 nan 8.270 nan 0.000 0.409 227 H N 0.338 119.499 119.070 0.152 0.000 2.690 227 H HA 0.591 5.152 4.556 0.009 0.000 0.368 227 H C -0.618 174.606 175.328 -0.173 0.000 1.150 227 H CA -0.793 55.272 56.048 0.029 0.000 1.174 227 H CB 1.923 31.788 29.762 0.173 0.000 1.684 227 H HN 0.057 nan 8.280 nan 0.000 0.538 228 R N 2.740 123.056 120.500 -0.307 0.000 2.545 228 R HA 0.311 4.657 4.340 0.009 0.000 0.289 228 R C -3.182 172.869 176.300 -0.415 0.000 1.327 228 R CA -2.601 53.125 56.100 -0.624 0.000 1.040 228 R CB 0.758 30.108 30.300 -1.584 0.000 1.176 228 R HN 0.495 nan 8.270 nan 0.000 0.518 229 P HA 0.031 nan 4.420 nan 0.000 0.261 229 P C 0.586 177.700 177.300 -0.311 0.000 1.183 229 P CA 0.043 62.900 63.100 -0.404 0.000 0.761 229 P CB 0.669 31.982 31.700 -0.645 0.000 0.785 230 I N 1.520 121.974 120.570 -0.194 0.000 3.790 230 I HA 0.105 4.280 4.170 0.009 0.000 0.305 230 I C 0.642 176.727 176.117 -0.054 0.000 1.253 230 I CA 1.107 62.340 61.300 -0.112 0.000 1.355 230 I CB -0.421 37.517 38.000 -0.104 0.000 1.137 230 I HN 0.347 nan 8.210 nan 0.000 0.435 231 N N 0.257 118.913 118.700 -0.075 0.000 2.690 231 N HA 0.011 4.756 4.740 0.009 0.000 0.255 231 N C 0.180 175.678 175.510 -0.019 0.000 1.195 231 N CA -0.504 52.529 53.050 -0.028 0.000 0.790 231 N CB 0.553 38.991 38.487 -0.082 0.000 1.216 231 N HN 0.078 nan 8.380 nan 0.000 0.528 232 W N 3.328 124.601 121.300 -0.046 0.000 2.309 232 W HA -0.220 4.446 4.660 0.009 0.000 0.326 232 W C 2.362 178.907 176.519 0.043 0.000 1.222 232 W CA 3.245 60.587 57.345 -0.006 0.000 1.237 232 W CB -0.613 28.912 29.460 0.108 0.000 1.180 232 W HN 0.590 nan 8.180 nan 0.000 0.456 233 S N 0.257 116.155 115.700 0.330 0.000 2.421 233 S HA -0.419 4.056 4.470 0.009 0.000 0.239 233 S C 1.880 176.469 174.600 -0.017 0.000 1.054 233 S CA 2.173 60.497 58.200 0.208 0.000 1.035 233 S CB -0.865 62.483 63.200 0.247 0.000 0.840 233 S HN 0.509 nan 8.310 nan 0.000 0.475 234 K N 0.359 120.697 120.400 -0.102 0.000 2.243 234 K HA 0.231 4.557 4.320 0.009 0.000 0.201 234 K C 2.078 178.522 176.600 -0.259 0.000 1.051 234 K CA 0.635 56.804 56.287 -0.197 0.000 0.970 234 K CB -0.151 32.157 32.500 -0.319 0.000 0.755 234 K HN 0.476 nan 8.250 nan 0.000 0.465 235 L N 0.182 121.215 121.223 -0.317 0.000 2.240 235 L HA -0.094 4.252 4.340 0.009 0.000 0.211 235 L C 2.366 179.078 176.870 -0.262 0.000 1.106 235 L CA 0.783 55.461 54.840 -0.269 0.000 0.793 235 L CB -0.400 41.505 42.059 -0.257 0.000 0.927 235 L HN 0.315 nan 8.230 nan 0.000 0.446 236 H N 0.554 119.267 119.070 -0.594 0.000 2.353 236 H HA -0.171 4.391 4.556 0.009 0.000 0.300 236 H C 1.802 176.999 175.328 -0.217 0.000 1.090 236 H CA 1.801 57.522 56.048 -0.545 0.000 1.327 236 H CB 0.000 29.335 29.762 -0.712 0.000 1.383 236 H HN 0.247 nan 8.280 nan 0.000 0.508 237 D N 0.109 120.372 120.400 -0.228 0.000 2.087 237 D HA -0.156 4.489 4.640 0.009 0.000 0.192 237 D C 2.225 178.443 176.300 -0.137 0.000 0.993 237 D CA 2.105 56.003 54.000 -0.171 0.000 0.828 237 D CB -0.829 40.011 40.800 0.067 0.000 0.968 237 D HN 0.450 nan 8.370 nan 0.000 0.448 238 V N -1.336 118.554 119.914 -0.040 0.000 3.330 238 V HA 0.125 4.250 4.120 0.009 0.000 0.273 238 V C 1.458 177.525 176.094 -0.046 0.000 1.179 238 V CA 1.174 63.458 62.300 -0.027 0.000 1.174 238 V CB -1.022 30.835 31.823 0.057 0.000 0.794 238 V HN 0.336 nan 8.190 nan 0.000 0.527 239 G N -0.727 108.001 108.800 -0.120 0.000 2.179 239 G HA2 -0.394 3.571 3.960 0.009 0.000 0.257 239 G HA3 -0.394 3.571 3.960 0.009 0.000 0.257 239 G C 0.213 175.027 174.900 -0.143 0.000 1.010 239 G CA 0.691 45.695 45.100 -0.160 0.000 0.736 239 G HN 0.812 nan 8.290 nan 0.000 0.513 240 F N 1.580 121.408 119.950 -0.204 0.000 1.983 240 F HA 0.321 4.853 4.527 0.008 0.000 0.295 240 F C 1.633 177.208 175.800 -0.374 0.000 1.197 240 F CA 1.632 59.488 58.000 -0.239 0.000 1.165 240 F CB -0.668 38.175 39.000 -0.262 0.000 0.970 240 F HN 0.267 nan 8.300 nan 0.000 0.488 241 S N 0.061 115.285 115.700 -0.793 0.000 2.452 241 S HA 0.303 4.778 4.470 0.009 0.000 0.284 241 S C -0.682 173.761 174.600 -0.261 0.000 1.171 241 S CA -0.561 57.221 58.200 -0.697 0.000 1.064 241 S CB -0.361 62.568 63.200 -0.451 0.000 0.967 241 S HN 0.404 nan 8.310 nan 0.000 0.484 242 H N 2.436 121.475 119.070 -0.052 0.000 2.598 242 H HA 0.430 4.991 4.556 0.009 0.000 0.371 242 H C 0.023 175.477 175.328 0.209 0.000 1.468 242 H CA -0.425 55.680 56.048 0.096 0.000 1.454 242 H CB 0.326 30.113 29.762 0.041 0.000 1.579 242 H HN 0.546 nan 8.280 nan 0.000 0.611 243 L N 1.474 122.907 121.223 0.349 0.000 2.325 243 L HA 0.460 4.805 4.340 0.009 0.000 0.281 243 L C -2.494 174.458 176.870 0.137 0.000 1.004 243 L CA -1.719 53.265 54.840 0.240 0.000 0.823 243 L CB 1.019 43.179 42.059 0.168 0.000 1.236 243 L HN 0.470 nan 8.230 nan 0.000 0.415 244 P HA 0.344 nan 4.420 nan 0.000 0.272 244 P C -2.504 174.806 177.300 0.016 0.000 1.230 244 P CA -0.819 62.303 63.100 0.037 0.000 0.788 244 P CB -0.048 31.662 31.700 0.017 0.000 0.949 245 P HA -0.083 nan 4.420 nan 0.000 0.272 245 P C 0.038 177.330 177.300 -0.013 0.000 1.243 245 P CA 0.141 63.242 63.100 0.002 0.000 0.803 245 P CB 0.096 31.794 31.700 -0.002 0.000 0.974 246 N N 0.316 119.008 118.700 -0.013 0.000 2.702 246 N HA -0.220 4.526 4.740 0.009 0.000 0.261 246 N C -0.657 174.829 175.510 -0.041 0.000 0.965 246 N CA 1.083 54.119 53.050 -0.024 0.000 0.795 246 N CB -0.594 37.879 38.487 -0.025 0.000 0.909 246 N HN 0.378 nan 8.380 nan 0.000 0.546 247 Q N -0.998 118.774 119.800 -0.046 0.000 2.565 247 Q HA 0.567 4.912 4.340 0.009 0.000 0.294 247 Q C -0.064 175.885 176.000 -0.086 0.000 1.005 247 Q CA -0.517 55.237 55.803 -0.082 0.000 0.771 247 Q CB 2.108 30.785 28.738 -0.103 0.000 1.486 247 Q HN 0.389 nan 8.270 nan 0.000 0.422 248 T N -1.885 112.588 114.554 -0.135 0.000 2.900 248 T HA 0.411 4.766 4.350 0.009 0.000 0.303 248 T C 0.316 174.894 174.700 -0.203 0.000 1.142 248 T CA -0.556 61.472 62.100 -0.119 0.000 1.007 248 T CB 1.130 69.955 68.868 -0.072 0.000 1.156 248 T HN 0.448 nan 8.240 nan 0.000 0.490 249 K N 1.987 122.317 120.400 -0.116 0.000 2.000 249 K HA -0.119 4.206 4.320 0.009 0.000 0.218 249 K C 2.100 178.617 176.600 -0.137 0.000 1.053 249 K CA 2.302 58.536 56.287 -0.088 0.000 0.946 249 K CB -1.482 31.125 32.500 0.179 0.000 0.723 249 K HN 0.748 nan 8.250 nan 0.000 0.446 250 S N -0.220 115.446 115.700 -0.057 0.000 2.693 250 S HA -0.028 4.447 4.470 0.009 0.000 0.243 250 S C 1.155 175.687 174.600 -0.113 0.000 0.973 250 S CA 0.859 59.025 58.200 -0.057 0.000 0.969 250 S CB -0.633 62.552 63.200 -0.026 0.000 0.771 250 S HN 0.325 nan 8.310 nan 0.000 0.542 251 S N 1.128 116.714 115.700 -0.189 0.000 2.655 251 S HA 0.277 4.753 4.470 0.009 0.000 0.231 251 S C 1.966 176.375 174.600 -0.318 0.000 1.044 251 S CA 0.299 58.368 58.200 -0.218 0.000 0.910 251 S CB -0.295 62.777 63.200 -0.214 0.000 0.833 251 S HN 0.354 nan 8.310 nan 0.000 0.581 252 M N 1.735 121.041 119.600 -0.491 0.000 2.062 252 M HA -0.027 4.458 4.480 0.009 0.000 0.259 252 M C 2.264 178.276 176.300 -0.479 0.000 1.076 252 M CA 1.119 56.004 55.300 -0.692 0.000 1.122 252 M CB -1.468 30.352 32.600 -1.299 0.000 1.312 252 M HN 0.123 nan 8.290 nan 0.000 0.412 253 V N 1.348 121.051 119.914 -0.351 0.000 2.265 253 V HA -0.388 3.737 4.120 0.009 0.000 0.259 253 V C 2.738 178.827 176.094 -0.008 0.000 1.084 253 V CA 2.636 64.942 62.300 0.009 0.000 1.076 253 V CB -1.472 30.392 31.823 0.069 0.000 0.680 253 V HN 0.615 nan 8.190 nan 0.000 0.452 254 A N -1.502 121.260 122.820 -0.098 0.000 1.930 254 A HA -0.210 4.115 4.320 0.009 0.000 0.217 254 A C 2.483 179.985 177.584 -0.137 0.000 1.175 254 A CA 2.094 54.077 52.037 -0.090 0.000 0.627 254 A CB -0.711 18.230 19.000 -0.098 0.000 0.815 254 A HN 0.534 nan 8.150 nan 0.000 0.443 255 S N -1.511 114.028 115.700 -0.268 0.000 2.399 255 S HA -0.137 4.338 4.470 0.009 0.000 0.231 255 S C 1.107 175.497 174.600 -0.350 0.000 1.022 255 S CA 1.093 59.065 58.200 -0.380 0.000 0.983 255 S CB -0.432 62.397 63.200 -0.619 0.000 0.803 255 S HN 0.657 nan 8.310 nan 0.000 0.480 256 Y N 1.543 121.797 120.300 -0.078 0.000 2.683 256 Y HA 0.320 4.876 4.550 0.009 0.000 0.297 256 Y C 0.665 176.548 175.900 -0.029 0.000 1.147 256 Y CA -0.647 57.429 58.100 -0.039 0.000 1.274 256 Y CB 0.127 38.596 38.460 0.015 0.000 1.143 256 Y HN 0.073 nan 8.280 nan 0.000 0.527 257 T N 1.783 116.379 114.554 0.070 0.000 2.922 257 T HA 0.616 4.971 4.350 0.009 0.000 0.285 257 T C -0.225 174.481 174.700 0.010 0.000 1.005 257 T CA -0.280 61.843 62.100 0.038 0.000 1.061 257 T CB 1.311 70.186 68.868 0.011 0.000 1.007 257 T HN 0.077 nan 8.240 nan 0.000 0.502 258 L N 1.768 122.988 121.223 -0.005 0.000 2.341 258 L HA 0.537 4.882 4.340 0.009 0.000 0.254 258 L C -2.284 174.568 176.870 -0.030 0.000 1.040 258 L CA -2.527 52.297 54.840 -0.026 0.000 0.837 258 L CB 1.390 43.422 42.059 -0.045 0.000 1.425 258 L HN 0.406 nan 8.230 nan 0.000 0.414 259 P HA 0.080 nan 4.420 nan 0.000 0.272 259 P C -0.370 176.909 177.300 -0.036 0.000 1.243 259 P CA -0.150 62.931 63.100 -0.032 0.000 0.803 259 P CB 0.402 32.082 31.700 -0.033 0.000 0.974 260 N N -0.139 118.542 118.700 -0.031 0.000 2.236 260 N HA 0.086 4.831 4.740 0.009 0.000 0.196 260 N C -0.294 175.193 175.510 -0.037 0.000 1.114 260 N CA 0.434 53.464 53.050 -0.034 0.000 0.859 260 N CB 0.099 38.572 38.487 -0.025 0.000 0.982 260 N HN 0.383 nan 8.380 nan 0.000 0.493 261 N N 0.628 119.308 118.700 -0.033 0.000 2.416 261 N HA 0.383 5.129 4.740 0.009 0.000 0.276 261 N C -2.934 172.557 175.510 -0.031 0.000 1.261 261 N CA -1.036 51.997 53.050 -0.028 0.000 0.790 261 N CB 2.041 40.519 38.487 -0.014 0.000 1.554 261 N HN -0.201 nan 8.380 nan 0.000 0.481 262 P HA 0.234 nan 4.420 nan 0.000 0.271 262 P C 0.473 177.768 177.300 -0.009 0.000 1.220 262 P CA -0.077 63.008 63.100 -0.025 0.000 0.768 262 P CB 1.397 33.086 31.700 -0.018 0.000 0.848 263 K N 2.177 122.570 120.400 -0.011 0.000 1.975 263 K HA 0.025 4.350 4.320 0.009 0.000 0.210 263 K C 0.628 177.233 176.600 0.009 0.000 1.041 263 K CA 0.525 56.810 56.287 -0.004 0.000 0.942 263 K CB -0.529 31.965 32.500 -0.010 0.000 0.729 263 K HN 0.351 nan 8.250 nan 0.000 0.439 264 L N 3.930 125.163 121.223 0.016 0.000 2.841 264 L HA -0.137 4.208 4.340 0.009 0.000 0.282 264 L C -0.013 176.876 176.870 0.031 0.000 1.130 264 L CA 0.038 54.895 54.840 0.029 0.000 0.996 264 L CB -0.139 41.947 42.059 0.044 0.000 1.364 264 L HN 0.169 nan 8.230 nan 0.000 0.466 265 K N 3.810 124.227 120.400 0.027 0.000 2.451 265 K HA 0.188 4.513 4.320 0.009 0.000 0.280 265 K C 1.114 177.734 176.600 0.033 0.000 1.020 265 K CA 0.537 56.841 56.287 0.028 0.000 1.008 265 K CB 0.354 32.868 32.500 0.023 0.000 0.917 265 K HN 0.843 nan 8.250 nan 0.000 0.478 266 G N 1.405 110.226 108.800 0.036 0.000 2.176 266 G HA2 -0.270 3.695 3.960 0.009 0.000 0.232 266 G HA3 -0.270 3.695 3.960 0.009 0.000 0.232 266 G C -0.116 174.815 174.900 0.052 0.000 0.986 266 G CA -0.036 45.089 45.100 0.040 0.000 0.643 266 G HN 0.542 nan 8.290 nan 0.000 0.522 267 L N 2.044 123.302 121.223 0.059 0.000 2.530 267 L HA 0.603 4.948 4.340 0.009 0.000 0.273 267 L C 0.846 177.791 176.870 0.126 0.000 1.141 267 L CA -0.056 54.832 54.840 0.080 0.000 0.905 267 L CB 0.009 42.108 42.059 0.067 0.000 1.202 267 L HN 0.468 nan 8.230 nan 0.000 0.473 268 R N 3.900 124.481 120.500 0.136 0.000 2.888 268 R HA 0.760 5.105 4.340 0.009 0.000 0.266 268 R C -2.779 173.601 176.300 0.133 0.000 1.020 268 R CA -2.266 53.916 56.100 0.137 0.000 0.963 268 R CB 0.142 30.484 30.300 0.069 0.000 1.197 268 R HN 0.246 nan 8.270 nan 0.000 0.481 269 P HA -0.021 nan 4.420 nan 0.000 0.271 269 P C -0.871 176.363 177.300 -0.109 0.000 1.233 269 P CA -0.299 62.699 63.100 -0.169 0.000 0.789 269 P CB 0.530 32.141 31.700 -0.149 0.000 0.951 270 M N 1.956 121.464 119.600 -0.153 0.000 2.129 270 M HA 0.340 4.825 4.480 0.009 0.000 0.348 270 M C -0.424 175.827 176.300 -0.081 0.000 1.116 270 M CA -0.142 55.108 55.300 -0.084 0.000 1.022 270 M CB 0.711 33.273 32.600 -0.064 0.000 1.599 270 M HN 0.367 nan 8.290 nan 0.000 0.449 271 T N 1.188 115.711 114.554 -0.051 0.000 2.948 271 T HA 0.524 4.880 4.350 0.009 0.000 0.285 271 T C 1.148 175.833 174.700 -0.025 0.000 1.019 271 T CA -0.363 61.712 62.100 -0.040 0.000 1.013 271 T CB 1.425 70.276 68.868 -0.028 0.000 1.117 271 T HN 0.786 nan 8.240 nan 0.000 0.533 272 G N 0.546 109.337 108.800 -0.015 0.000 2.532 272 G HA2 -0.190 3.775 3.960 0.009 0.000 0.222 272 G HA3 -0.190 3.775 3.960 0.009 0.000 0.222 272 G C 1.397 176.300 174.900 0.005 0.000 1.102 272 G CA 0.410 45.511 45.100 0.002 0.000 0.742 272 G HN 0.643 nan 8.290 nan 0.000 0.577 273 K N 0.912 121.310 120.400 -0.004 0.000 2.116 273 K HA -0.011 4.314 4.320 0.009 0.000 0.203 273 K C 1.884 178.475 176.600 -0.015 0.000 1.052 273 K CA 0.962 57.246 56.287 -0.006 0.000 0.952 273 K CB -0.295 32.201 32.500 -0.007 0.000 0.729 273 K HN 0.325 nan 8.250 nan 0.000 0.446 274 D N 1.187 121.575 120.400 -0.021 0.000 2.310 274 D HA -0.082 4.563 4.640 0.009 0.000 0.212 274 D C 1.893 178.165 176.300 -0.046 0.000 0.965 274 D CA 0.392 54.370 54.000 -0.037 0.000 0.879 274 D CB -0.046 40.729 40.800 -0.041 0.000 0.921 274 D HN -0.118 nan 8.370 nan 0.000 0.510 275 V N 1.130 121.043 119.914 -0.003 0.000 2.324 275 V HA -0.273 3.852 4.120 0.009 0.000 0.250 275 V C 2.723 178.768 176.094 -0.081 0.000 1.060 275 V CA 1.936 64.270 62.300 0.056 0.000 1.042 275 V CB -0.574 31.324 31.823 0.125 0.000 0.650 275 V HN 0.232 nan 8.190 nan 0.000 0.450 276 S N -0.986 114.667 115.700 -0.079 0.000 2.382 276 S HA -0.201 4.274 4.470 0.009 0.000 0.228 276 S C 1.986 176.482 174.600 -0.172 0.000 1.027 276 S CA 2.311 60.440 58.200 -0.118 0.000 0.991 276 S CB -0.259 62.904 63.200 -0.063 0.000 0.823 276 S HN 0.749 nan 8.310 nan 0.000 0.469 277 T N 1.260 115.725 114.554 -0.147 0.000 2.781 277 T HA 0.053 4.408 4.350 0.009 0.000 0.252 277 T C 1.872 176.440 174.700 -0.220 0.000 1.039 277 T CA 1.186 63.198 62.100 -0.147 0.000 1.147 277 T CB -0.653 68.161 68.868 -0.090 0.000 0.865 277 T HN 0.232 nan 8.240 nan 0.000 0.423 278 V N 2.224 121.991 119.914 -0.245 0.000 2.428 278 V HA -0.179 3.946 4.120 0.009 0.000 0.255 278 V C 2.439 178.221 176.094 -0.520 0.000 1.080 278 V CA 1.442 63.529 62.300 -0.355 0.000 1.083 278 V CB -0.796 30.764 31.823 -0.439 0.000 0.665 278 V HN 0.300 nan 8.190 nan 0.000 0.461 279 L N -0.222 120.559 121.223 -0.737 0.000 2.093 279 L HA -0.083 4.262 4.340 0.009 0.000 0.208 279 L C 2.538 178.900 176.870 -0.847 0.000 1.085 279 L CA 2.361 56.537 54.840 -1.107 0.000 0.755 279 L CB -0.735 40.655 42.059 -1.115 0.000 0.904 279 L HN 0.297 nan 8.230 nan 0.000 0.435 280 S N -1.127 114.279 115.700 -0.491 0.000 2.387 280 S HA -0.111 4.364 4.470 0.009 0.000 0.226 280 S C 1.950 176.466 174.600 -0.141 0.000 1.026 280 S CA 1.165 59.199 58.200 -0.277 0.000 0.972 280 S CB -0.458 62.660 63.200 -0.137 0.000 0.814 280 S HN 0.454 nan 8.310 nan 0.000 0.477 281 L N 1.696 122.841 121.223 -0.131 0.000 2.042 281 L HA 0.011 4.357 4.340 0.009 0.000 0.210 281 L C 2.041 178.940 176.870 0.049 0.000 1.076 281 L CA 1.696 56.532 54.840 -0.008 0.000 0.749 281 L CB -0.978 41.080 42.059 -0.003 0.000 0.893 281 L HN 0.405 nan 8.230 nan 0.000 0.432 282 L N -0.950 120.254 121.223 -0.032 0.000 1.955 282 L HA -0.239 4.106 4.340 0.009 0.000 0.213 282 L C 2.437 179.412 176.870 0.175 0.000 1.072 282 L CA 1.938 56.837 54.840 0.099 0.000 0.755 282 L CB -1.318 40.713 42.059 -0.047 0.000 0.888 282 L HN 0.313 nan 8.230 nan 0.000 0.432 283 Y N 0.469 120.753 120.300 -0.026 0.000 2.181 283 Y HA -0.314 4.241 4.550 0.009 0.000 0.284 283 Y C 2.766 178.638 175.900 -0.048 0.000 1.179 283 Y CA 1.661 59.741 58.100 -0.034 0.000 1.179 283 Y CB -1.094 37.343 38.460 -0.038 0.000 0.973 283 Y HN 0.365 nan 8.280 nan 0.000 0.519 284 K N -1.013 119.477 120.400 0.149 0.000 2.097 284 K HA -0.220 4.105 4.320 0.009 0.000 0.205 284 K C 2.056 178.566 176.600 -0.150 0.000 1.050 284 K CA 1.279 57.616 56.287 0.084 0.000 0.938 284 K CB -0.398 32.203 32.500 0.168 0.000 0.718 284 K HN 0.312 nan 8.250 nan 0.000 0.442 285 Y N 1.293 121.395 120.300 -0.329 0.000 2.475 285 Y HA 0.003 4.558 4.550 0.009 0.000 0.289 285 Y C 1.800 177.447 175.900 -0.422 0.000 1.121 285 Y CA 0.966 58.661 58.100 -0.674 0.000 1.257 285 Y CB 0.129 38.375 38.460 -0.357 0.000 1.026 285 Y HN 0.106 nan 8.280 nan 0.000 0.555 286 Q N 0.040 119.656 119.800 -0.307 0.000 2.084 286 Q HA -0.244 4.102 4.340 0.009 0.000 0.202 286 Q C 1.939 177.752 176.000 -0.311 0.000 0.978 286 Q CA 1.603 57.288 55.803 -0.197 0.000 0.844 286 Q CB -0.218 28.556 28.738 0.060 0.000 0.898 286 Q HN 0.367 nan 8.270 nan 0.000 0.426 287 E N 1.606 121.635 120.200 -0.284 0.000 2.279 287 E HA -0.249 4.106 4.350 0.009 0.000 0.205 287 E C 1.619 178.019 176.600 -0.334 0.000 1.028 287 E CA 1.605 57.862 56.400 -0.238 0.000 0.830 287 E CB -0.230 29.372 29.700 -0.164 0.000 0.736 287 E HN 0.375 nan 8.360 nan 0.000 0.478 288 R N -0.392 119.723 120.500 -0.641 0.000 2.339 288 R HA -0.022 4.324 4.340 0.009 0.000 0.199 288 R C -0.130 175.768 176.300 -0.671 0.000 1.018 288 R CA 0.296 55.983 56.100 -0.688 0.000 1.036 288 R CB -0.400 29.384 30.300 -0.860 0.000 0.899 288 R HN 0.099 nan 8.270 nan 0.000 0.473 289 F N 0.294 120.148 119.950 -0.161 0.000 2.523 289 F HA 0.300 4.833 4.527 0.009 0.000 0.329 289 F C 0.828 176.577 175.800 -0.086 0.000 1.061 289 F CA -1.298 56.631 58.000 -0.118 0.000 0.967 289 F CB 1.311 40.230 39.000 -0.135 0.000 1.218 289 F HN -0.264 nan 8.300 nan 0.000 0.480 290 D N 0.592 121.070 120.400 0.130 0.000 2.249 290 D HA 0.085 4.730 4.640 0.009 0.000 0.205 290 D C 0.012 176.337 176.300 0.041 0.000 0.962 290 D CA 1.269 55.305 54.000 0.060 0.000 0.860 290 D CB 0.646 41.473 40.800 0.045 0.000 0.955 290 D HN 0.280 nan 8.370 nan 0.000 0.505 291 I N 0.972 121.556 120.570 0.022 0.000 2.534 291 I HA 0.273 4.448 4.170 0.009 0.000 0.288 291 I C -1.242 174.867 176.117 -0.014 0.000 1.077 291 I CA -0.760 60.522 61.300 -0.030 0.000 1.051 291 I CB 1.580 39.493 38.000 -0.144 0.000 1.234 291 I HN -0.261 nan 8.210 nan 0.000 0.425 292 V N 3.219 123.149 119.914 0.027 0.000 3.160 292 V HA 0.595 4.720 4.120 0.009 0.000 0.310 292 V C -1.127 174.992 176.094 0.042 0.000 1.181 292 V CA -0.757 61.565 62.300 0.035 0.000 1.047 292 V CB 1.776 33.628 31.823 0.048 0.000 1.068 292 V HN 0.830 nan 8.190 nan 0.000 0.441 293 Q N 1.339 121.129 119.800 -0.018 0.000 2.333 293 Q HA 0.559 4.904 4.340 0.009 0.000 0.265 293 Q C -1.951 173.869 176.000 -0.299 0.000 0.989 293 Q CA -0.816 54.883 55.803 -0.174 0.000 0.842 293 Q CB 1.740 30.291 28.738 -0.313 0.000 1.262 293 Q HN 0.724 nan 8.270 nan 0.000 0.451 294 L N 4.894 125.979 121.223 -0.230 0.000 2.276 294 L HA 0.454 4.799 4.340 0.009 0.000 0.286 294 L C -0.627 176.185 176.870 -0.097 0.000 1.061 294 L CA 0.282 55.088 54.840 -0.056 0.000 0.807 294 L CB 0.217 42.222 42.059 -0.090 0.000 1.177 294 L HN 0.590 nan 8.230 nan 0.000 0.429 295 F N 0.188 120.308 119.950 0.284 0.000 2.525 295 F HA 0.792 5.325 4.527 0.010 0.000 0.346 295 F C 0.869 176.797 175.800 0.214 0.000 1.072 295 F CA -0.793 57.369 58.000 0.270 0.000 1.033 295 F CB 1.282 40.504 39.000 0.369 0.000 1.324 295 F HN 0.471 nan 8.300 nan 0.000 0.491 296 T N -3.653 111.154 114.554 0.422 0.000 2.916 296 T HA 0.356 4.711 4.350 0.009 0.000 0.292 296 T C 0.481 175.336 174.700 0.259 0.000 1.064 296 T CA -0.746 61.506 62.100 0.254 0.000 1.011 296 T CB 1.730 70.714 68.868 0.193 0.000 1.152 296 T HN 0.606 nan 8.240 nan 0.000 0.510 297 E N 0.400 120.697 120.200 0.161 0.000 2.070 297 E HA -0.230 4.125 4.350 0.009 0.000 0.197 297 E C 1.791 178.514 176.600 0.205 0.000 1.004 297 E CA 1.506 57.999 56.400 0.156 0.000 0.805 297 E CB -0.059 29.694 29.700 0.088 0.000 0.744 297 E HN 0.823 nan 8.360 nan 0.000 0.451 298 E N 0.638 120.944 120.200 0.176 0.000 2.085 298 E HA -0.232 4.123 4.350 0.009 0.000 0.194 298 E C 1.909 178.644 176.600 0.225 0.000 0.994 298 E CA 1.231 57.730 56.400 0.164 0.000 0.801 298 E CB 0.124 29.898 29.700 0.122 0.000 0.743 298 E HN 0.314 nan 8.360 nan 0.000 0.453 299 E N -0.330 120.061 120.200 0.318 0.000 2.028 299 E HA -0.154 4.201 4.350 0.009 0.000 0.190 299 E C 1.940 178.885 176.600 0.576 0.000 0.984 299 E CA 0.748 57.428 56.400 0.467 0.000 0.800 299 E CB -0.271 29.814 29.700 0.643 0.000 0.758 299 E HN 0.189 nan 8.360 nan 0.000 0.448 300 F N 2.570 122.728 119.950 0.346 0.000 2.091 300 F HA -0.255 4.276 4.527 0.008 0.000 0.299 300 F C 2.340 178.216 175.800 0.127 0.000 1.103 300 F CA 1.619 59.678 58.000 0.099 0.000 1.228 300 F CB -0.065 38.876 39.000 -0.099 0.000 0.984 300 F HN -0.170 nan 8.300 nan 0.000 0.477 301 K N -0.700 119.828 120.400 0.214 0.000 2.020 301 K HA -0.325 4.001 4.320 0.009 0.000 0.212 301 K C 2.200 178.846 176.600 0.077 0.000 1.050 301 K CA 2.162 58.511 56.287 0.102 0.000 0.929 301 K CB -0.755 31.821 32.500 0.127 0.000 0.714 301 K HN 0.449 nan 8.250 nan 0.000 0.443 302 H N -1.038 118.062 119.070 0.050 0.000 2.290 302 H HA -0.159 4.402 4.556 0.009 0.000 0.298 302 H C 1.695 177.103 175.328 0.134 0.000 1.087 302 H CA 2.575 58.620 56.048 -0.004 0.000 1.291 302 H CB -0.536 29.112 29.762 -0.191 0.000 1.369 302 H HN 0.304 nan 8.280 nan 0.000 0.492 303 W N -0.643 120.781 121.300 0.207 0.000 2.699 303 W HA -0.059 4.605 4.660 0.008 0.000 0.249 303 W C 1.534 178.214 176.519 0.268 0.000 1.280 303 W CA -0.022 57.540 57.345 0.362 0.000 1.345 303 W CB 0.322 30.039 29.460 0.428 0.000 1.128 303 W HN 0.301 nan 8.180 nan 0.000 0.642 304 M N -1.791 117.884 119.600 0.124 0.000 2.638 304 M HA 0.193 4.679 4.480 0.009 0.000 0.256 304 M C 1.431 177.686 176.300 -0.075 0.000 1.282 304 M CA 0.967 56.247 55.300 -0.034 0.000 1.155 304 M CB -0.486 31.883 32.600 -0.386 0.000 1.345 304 M HN 0.049 nan 8.290 nan 0.000 0.523 305 L N -0.811 120.355 121.223 -0.095 0.000 2.672 305 L HA 0.480 4.825 4.340 0.009 0.000 0.236 305 L C 0.928 177.672 176.870 -0.210 0.000 1.092 305 L CA 0.200 54.956 54.840 -0.141 0.000 0.887 305 L CB 0.388 42.392 42.059 -0.092 0.000 1.168 305 L HN 0.420 nan 8.230 nan 0.000 0.502 306 G N 0.250 108.913 108.800 -0.229 0.000 2.373 306 G HA2 -0.179 3.786 3.960 0.009 0.000 0.634 306 G HA3 -0.179 3.786 3.960 0.009 0.000 0.634 306 G C 0.148 174.963 174.900 -0.141 0.000 1.267 306 G CA -0.083 44.810 45.100 -0.346 0.000 1.008 306 G HN 0.350 nan 8.290 nan 0.000 0.497 307 H N -0.644 118.470 119.070 0.074 0.000 2.551 307 H HA 0.243 4.804 4.556 0.009 0.000 0.266 307 H C -0.015 175.372 175.328 0.099 0.000 0.964 307 H CA 0.826 56.996 56.048 0.203 0.000 1.180 307 H CB 0.942 30.825 29.762 0.201 0.000 1.408 307 H HN 0.378 nan 8.280 nan 0.000 0.563 308 D N 1.975 122.456 120.400 0.136 0.000 2.404 308 D HA -0.004 4.641 4.640 0.009 0.000 0.267 308 D C 1.019 177.334 176.300 0.026 0.000 1.194 308 D CA -0.257 53.820 54.000 0.129 0.000 0.910 308 D CB 1.106 42.005 40.800 0.165 0.000 1.090 308 D HN 0.592 nan 8.370 nan 0.000 0.511 309 E N 2.478 122.700 120.200 0.036 0.000 2.114 309 E HA -0.315 4.040 4.350 0.009 0.000 0.199 309 E C 1.045 177.642 176.600 -0.004 0.000 1.008 309 E CA 0.982 57.386 56.400 0.008 0.000 0.810 309 E CB -0.061 29.654 29.700 0.027 0.000 0.739 309 E HN 0.236 nan 8.360 nan 0.000 0.456 310 N N 1.331 120.038 118.700 0.011 0.000 2.013 310 N HA -0.115 4.631 4.740 0.009 0.000 0.195 310 N C 0.812 176.319 175.510 -0.006 0.000 1.051 310 N CA 1.584 54.637 53.050 0.006 0.000 0.851 310 N CB -0.433 38.064 38.487 0.017 0.000 1.044 310 N HN 0.374 nan 8.380 nan 0.000 0.422 311 S N 0.955 116.652 115.700 -0.005 0.000 2.565 311 S HA 0.202 4.677 4.470 0.009 0.000 0.274 311 S C -0.619 173.949 174.600 -0.053 0.000 1.309 311 S CA -0.945 57.245 58.200 -0.017 0.000 1.043 311 S CB 1.098 64.297 63.200 -0.001 0.000 0.939 311 S HN 0.022 nan 8.310 nan 0.000 0.504 312 D N 2.410 122.775 120.400 -0.059 0.000 2.417 312 D HA 0.210 4.855 4.640 0.009 0.000 0.250 312 D C 0.203 176.419 176.300 -0.140 0.000 1.166 312 D CA 0.450 54.393 54.000 -0.096 0.000 0.881 312 D CB 0.901 41.658 40.800 -0.071 0.000 1.164 312 D HN 0.550 nan 8.370 nan 0.000 0.467 313 S N 1.736 117.309 115.700 -0.211 0.000 2.548 313 S HA 0.097 4.572 4.470 0.009 0.000 0.277 313 S C 0.719 175.145 174.600 -0.289 0.000 1.315 313 S CA -0.518 57.509 58.200 -0.288 0.000 1.050 313 S CB 0.191 63.148 63.200 -0.404 0.000 0.918 313 S HN 0.377 nan 8.310 nan 0.000 0.497 314 N N 2.923 121.473 118.700 -0.250 0.000 2.230 314 N HA 0.102 4.847 4.740 0.009 0.000 0.202 314 N C 0.612 175.972 175.510 -0.250 0.000 1.119 314 N CA -0.057 52.850 53.050 -0.238 0.000 0.851 314 N CB 0.534 38.947 38.487 -0.123 0.000 0.990 314 N HN 0.348 nan 8.380 nan 0.000 0.497 315 V N 0.012 119.732 119.914 -0.324 0.000 3.085 315 V HA 0.123 4.249 4.120 0.009 0.000 0.245 315 V C 0.337 176.145 176.094 -0.477 0.000 1.114 315 V CA 0.431 62.525 62.300 -0.343 0.000 1.108 315 V CB 1.122 32.683 31.823 -0.436 0.000 0.798 315 V HN 0.074 nan 8.190 nan 0.000 0.471 316 V N 1.418 120.990 119.914 -0.570 0.000 2.686 316 V HA 0.595 4.720 4.120 0.009 0.000 0.306 316 V C -1.611 174.271 176.094 -0.352 0.000 1.065 316 V CA -0.581 61.460 62.300 -0.432 0.000 0.894 316 V CB 2.113 33.595 31.823 -0.568 0.000 1.004 316 V HN 0.175 nan 8.190 nan 0.000 0.424 317 K N 4.400 124.586 120.400 -0.357 0.000 2.450 317 K HA 0.609 4.934 4.320 0.009 0.000 0.257 317 K C -0.960 175.459 176.600 -0.301 0.000 0.953 317 K CA -0.299 55.724 56.287 -0.439 0.000 0.844 317 K CB 1.877 34.046 32.500 -0.551 0.000 1.103 317 K HN 0.653 nan 8.250 nan 0.000 0.429 318 S N 2.807 118.369 115.700 -0.230 0.000 2.552 318 S HA 0.538 5.013 4.470 0.009 0.000 0.314 318 S C -0.916 173.558 174.600 -0.210 0.000 1.099 318 S CA -0.672 57.505 58.200 -0.039 0.000 1.070 318 S CB 0.447 63.681 63.200 0.056 0.000 0.998 318 S HN 0.343 nan 8.310 nan 0.000 0.474 319 Y N 1.042 121.239 120.300 -0.172 0.000 2.567 319 Y HA 0.701 5.256 4.550 0.009 0.000 0.333 319 Y C 0.394 176.151 175.900 -0.238 0.000 1.106 319 Y CA -0.928 57.001 58.100 -0.285 0.000 1.157 319 Y CB 1.328 39.483 38.460 -0.509 0.000 1.277 319 Y HN 0.510 nan 8.280 nan 0.000 0.490 320 V N -1.340 118.592 119.914 0.029 0.000 3.102 320 V HA 0.875 5.001 4.120 0.009 0.000 0.312 320 V C -1.390 174.724 176.094 0.034 0.000 1.135 320 V CA -1.112 61.220 62.300 0.053 0.000 1.022 320 V CB 1.851 33.703 31.823 0.048 0.000 1.056 320 V HN 0.422 nan 8.190 nan 0.000 0.436 321 V N 2.655 122.599 119.914 0.049 0.000 2.439 321 V HA 0.453 4.579 4.120 0.009 0.000 0.277 321 V C -0.265 175.857 176.094 0.048 0.000 1.008 321 V CA -0.271 62.057 62.300 0.047 0.000 0.846 321 V CB 0.926 32.780 31.823 0.051 0.000 1.031 321 V HN 1.135 nan 8.190 nan 0.000 0.441 322 E N 2.688 122.912 120.200 0.039 0.000 2.191 322 E HA 0.559 4.914 4.350 0.009 0.000 0.278 322 E C -0.719 175.899 176.600 0.030 0.000 0.972 322 E CA -0.791 55.628 56.400 0.032 0.000 0.804 322 E CB 1.982 31.697 29.700 0.023 0.000 1.110 322 E HN 0.608 nan 8.360 nan 0.000 0.394 323 D N 2.788 123.205 120.400 0.028 0.000 2.403 323 D HA -0.036 4.610 4.640 0.009 0.000 0.278 323 D C 0.297 176.610 176.300 0.021 0.000 1.230 323 D CA -0.398 53.617 54.000 0.026 0.000 1.062 323 D CB 0.245 41.060 40.800 0.025 0.000 1.119 323 D HN 0.539 nan 8.370 nan 0.000 0.557 324 E N -1.666 118.545 120.200 0.019 0.000 2.526 324 E HA 0.029 4.384 4.350 0.009 0.000 0.198 324 E C -0.128 176.480 176.600 0.014 0.000 1.091 324 E CA 0.311 56.721 56.400 0.016 0.000 0.880 324 E CB -0.299 29.409 29.700 0.014 0.000 0.873 324 E HN 0.282 nan 8.360 nan 0.000 0.527 325 N N -0.714 117.994 118.700 0.014 0.000 2.282 325 N HA 0.163 4.908 4.740 0.009 0.000 0.240 325 N C 0.460 175.977 175.510 0.011 0.000 1.182 325 N CA 0.455 53.513 53.050 0.012 0.000 0.874 325 N CB 1.245 39.739 38.487 0.012 0.000 1.126 325 N HN 0.128 nan 8.380 nan 0.000 0.516 326 G N 0.615 109.422 108.800 0.012 0.000 2.212 326 G HA2 -0.303 3.662 3.960 0.009 0.000 0.267 326 G HA3 -0.303 3.662 3.960 0.009 0.000 0.267 326 G C -0.012 174.893 174.900 0.009 0.000 1.002 326 G CA 0.253 45.359 45.100 0.010 0.000 0.729 326 G HN 0.387 nan 8.290 nan 0.000 0.517 327 I N 0.658 121.235 120.570 0.012 0.000 2.359 327 I HA 0.383 4.559 4.170 0.009 0.000 0.294 327 I C 0.684 176.813 176.117 0.020 0.000 0.987 327 I CA -0.987 60.321 61.300 0.014 0.000 1.225 327 I CB 1.352 39.361 38.000 0.016 0.000 1.366 327 I HN -0.058 nan 8.210 nan 0.000 0.466 328 I N 5.690 126.270 120.570 0.017 0.000 2.352 328 I HA 0.090 4.265 4.170 0.009 0.000 0.290 328 I C 1.211 177.356 176.117 0.046 0.000 1.036 328 I CA 0.151 61.468 61.300 0.028 0.000 1.336 328 I CB 1.052 39.058 38.000 0.010 0.000 1.407 328 I HN 0.685 nan 8.210 nan 0.000 0.497 329 T N -0.449 114.142 114.554 0.062 0.000 2.975 329 T HA 0.315 4.670 4.350 0.009 0.000 0.257 329 T C 0.077 174.836 174.700 0.099 0.000 1.003 329 T CA -0.160 61.985 62.100 0.075 0.000 0.932 329 T CB 0.070 68.975 68.868 0.062 0.000 1.087 329 T HN 0.512 nan 8.240 nan 0.000 0.512 330 D N -0.105 120.362 120.400 0.112 0.000 2.602 330 D HA 0.645 5.290 4.640 0.009 0.000 0.236 330 D C -1.708 174.705 176.300 0.189 0.000 1.209 330 D CA -0.617 53.465 54.000 0.136 0.000 0.831 330 D CB 2.002 42.864 40.800 0.104 0.000 1.478 330 D HN 0.331 nan 8.370 nan 0.000 0.438 331 Y N 0.567 120.882 120.300 0.025 0.000 2.458 331 Y HA 0.466 5.021 4.550 0.008 0.000 0.330 331 Y C -2.472 173.489 175.900 0.102 0.000 1.292 331 Y CA -1.295 56.769 58.100 -0.061 0.000 1.262 331 Y CB 0.194 38.657 38.460 0.005 0.000 1.324 331 Y HN 0.417 nan 8.280 nan 0.000 0.468 332 F N 1.597 121.281 119.950 -0.443 0.000 2.790 332 F HA 0.981 5.513 4.527 0.008 0.000 0.337 332 F C -0.914 174.797 175.800 -0.148 0.000 1.163 332 F CA -0.944 56.837 58.000 -0.366 0.000 0.997 332 F CB 1.419 40.403 39.000 -0.027 0.000 1.437 332 F HN 0.903 nan 8.300 nan 0.000 0.512 333 S N -0.330 115.708 115.700 0.562 0.000 2.567 333 S HA 0.791 5.266 4.470 0.009 0.000 0.270 333 S C -1.947 173.011 174.600 0.597 0.000 1.152 333 S CA -0.677 57.817 58.200 0.491 0.000 0.835 333 S CB 1.928 65.376 63.200 0.413 0.000 1.115 333 S HN 1.769 nan 8.310 nan 0.000 0.459 334 Y N -1.574 119.010 120.300 0.475 0.000 2.641 334 Y HA 0.777 5.333 4.550 0.008 0.000 0.333 334 Y C -1.508 174.524 175.900 0.220 0.000 1.174 334 Y CA -1.850 56.436 58.100 0.310 0.000 1.057 334 Y CB 0.102 38.661 38.460 0.165 0.000 1.322 334 Y HN 0.991 nan 8.280 nan 0.000 0.457 335 Y N 0.724 121.193 120.300 0.282 0.000 2.468 335 Y HA 0.873 5.428 4.550 0.009 0.000 0.342 335 Y C -1.396 174.583 175.900 0.131 0.000 1.021 335 Y CA -1.875 56.273 58.100 0.079 0.000 1.079 335 Y CB 1.473 39.929 38.460 -0.007 0.000 1.226 335 Y HN 0.668 nan 8.280 nan 0.000 0.460 336 L N 4.288 125.616 121.223 0.174 0.000 2.322 336 L HA 0.612 4.957 4.340 0.009 0.000 0.279 336 L C -1.015 175.899 176.870 0.074 0.000 1.036 336 L CA -1.056 53.811 54.840 0.044 0.000 0.807 336 L CB 1.751 43.790 42.059 -0.033 0.000 1.226 336 L HN 0.735 nan 8.230 nan 0.000 0.433 337 L N 5.534 126.735 121.223 -0.037 0.000 2.635 337 L HA 0.411 4.756 4.340 0.009 0.000 0.251 337 L C -2.572 174.116 176.870 -0.303 0.000 1.056 337 L CA -0.792 53.932 54.840 -0.194 0.000 0.936 337 L CB 1.217 43.156 42.059 -0.201 0.000 1.162 337 L HN 0.231 nan 8.230 nan 0.000 0.481 338 P HA 0.226 nan 4.420 nan 0.000 0.274 338 P C -0.725 176.357 177.300 -0.363 0.000 1.260 338 P CA 0.032 62.945 63.100 -0.312 0.000 0.793 338 P CB 0.730 32.340 31.700 -0.150 0.000 1.048 339 F N -1.252 118.595 119.950 -0.172 0.000 2.572 339 F HA 0.425 4.957 4.527 0.008 0.000 0.342 339 F C 0.751 176.527 175.800 -0.040 0.000 1.064 339 F CA -0.611 57.299 58.000 -0.151 0.000 1.008 339 F CB 1.013 39.943 39.000 -0.118 0.000 1.303 339 F HN 0.059 nan 8.300 nan 0.000 0.492 340 T N 1.843 116.550 114.554 0.256 0.000 2.912 340 T HA 0.423 4.778 4.350 0.009 0.000 0.326 340 T C -0.640 174.073 174.700 0.021 0.000 1.080 340 T CA -0.485 61.698 62.100 0.139 0.000 1.000 340 T CB 0.654 69.633 68.868 0.185 0.000 1.008 340 T HN 0.230 nan 8.240 nan 0.000 0.473 341 V N 5.105 125.013 119.914 -0.010 0.000 2.763 341 V HA 0.159 4.284 4.120 0.009 0.000 0.306 341 V C 1.168 177.157 176.094 -0.175 0.000 1.059 341 V CA 0.064 62.243 62.300 -0.201 0.000 1.138 341 V CB 0.288 32.047 31.823 -0.106 0.000 0.940 341 V HN 0.738 nan 8.190 nan 0.000 0.489 342 L N 2.074 123.131 121.223 -0.277 0.000 2.606 342 L HA 0.294 4.640 4.340 0.009 0.000 0.147 342 L C 0.649 177.442 176.870 -0.128 0.000 1.620 342 L CA -0.538 54.199 54.840 -0.172 0.000 3.110 342 L CB -0.146 41.789 42.059 -0.206 0.000 3.027 342 L HN 0.555 nan 8.230 nan 0.000 0.899 343 D N 2.569 122.896 120.400 -0.121 0.000 2.479 343 D HA -0.012 4.633 4.640 0.009 0.000 0.253 343 D C -0.546 175.690 176.300 -0.107 0.000 1.278 343 D CA 0.611 54.555 54.000 -0.093 0.000 1.145 343 D CB -0.734 40.017 40.800 -0.082 0.000 1.118 343 D HN 0.288 nan 8.370 nan 0.000 0.513 344 N N 0.375 119.016 118.700 -0.099 0.000 2.260 344 N HA 0.281 5.026 4.740 0.009 0.000 0.293 344 N C -0.185 175.260 175.510 -0.109 0.000 1.058 344 N CA -0.588 52.396 53.050 -0.109 0.000 0.824 344 N CB 1.986 40.410 38.487 -0.105 0.000 1.551 344 N HN 0.103 nan 8.380 nan 0.000 0.475 345 A N 2.379 125.124 122.820 -0.124 0.000 2.251 345 A HA 0.070 4.395 4.320 0.009 0.000 0.209 345 A C 1.353 178.840 177.584 -0.162 0.000 1.187 345 A CA 0.840 52.806 52.037 -0.118 0.000 0.823 345 A CB 0.123 19.065 19.000 -0.097 0.000 0.846 345 A HN 0.789 nan 8.150 nan 0.000 0.486 346 Q N -1.160 118.476 119.800 -0.272 0.000 2.619 346 Q HA 0.156 4.501 4.340 0.009 0.000 0.230 346 Q C -0.233 175.538 176.000 -0.382 0.000 0.871 346 Q CA 0.224 55.772 55.803 -0.425 0.000 0.934 346 Q CB 0.370 28.635 28.738 -0.789 0.000 1.183 346 Q HN 0.758 nan 8.270 nan 0.000 0.631 347 H N 0.065 119.110 119.070 -0.043 0.000 2.670 347 H HA 0.230 4.791 4.556 0.009 0.000 0.361 347 H C -0.744 174.561 175.328 -0.039 0.000 1.169 347 H CA -0.349 55.677 56.048 -0.036 0.000 1.198 347 H CB 1.591 31.329 29.762 -0.041 0.000 1.700 347 H HN 0.259 nan 8.280 nan 0.000 0.542 348 D N -1.156 119.308 120.400 0.107 0.000 2.539 348 D HA 0.094 4.739 4.640 0.009 0.000 0.232 348 D C 0.129 176.466 176.300 0.061 0.000 1.256 348 D CA -0.164 53.868 54.000 0.053 0.000 0.810 348 D CB 1.357 42.178 40.800 0.034 0.000 1.090 348 D HN 0.524 nan 8.370 nan 0.000 0.519 349 E N 0.384 120.625 120.200 0.068 0.000 2.321 349 E HA 0.399 4.754 4.350 0.009 0.000 0.281 349 E C -1.951 174.659 176.600 0.016 0.000 0.910 349 E CA -0.954 55.478 56.400 0.053 0.000 0.770 349 E CB 2.157 31.880 29.700 0.039 0.000 1.225 349 E HN 0.033 nan 8.360 nan 0.000 0.417 350 L N 3.315 124.556 121.223 0.030 0.000 2.313 350 L HA 0.633 4.979 4.340 0.009 0.000 0.283 350 L C -0.152 176.644 176.870 -0.124 0.000 1.013 350 L CA -0.119 54.694 54.840 -0.045 0.000 0.816 350 L CB 1.624 43.706 42.059 0.039 0.000 1.236 350 L HN 0.589 nan 8.230 nan 0.000 0.419 351 G N 5.682 114.376 108.800 -0.177 0.000 2.351 351 G HA2 0.519 4.485 3.960 0.009 0.000 0.287 351 G HA3 0.519 4.485 3.960 0.009 0.000 0.287 351 G C -0.687 174.019 174.900 -0.323 0.000 1.159 351 G CA -0.157 44.818 45.100 -0.208 0.000 0.929 351 G HN 0.427 nan 8.290 nan 0.000 0.435 352 I N 1.299 121.623 120.570 -0.410 0.000 2.693 352 I HA 0.763 4.939 4.170 0.009 0.000 0.303 352 I C 0.268 176.015 176.117 -0.617 0.000 1.025 352 I CA -1.132 59.804 61.300 -0.606 0.000 1.086 352 I CB 2.234 39.752 38.000 -0.804 0.000 1.268 352 I HN 0.614 nan 8.210 nan 0.000 0.440 353 A N 3.850 126.130 122.820 -0.901 0.000 2.488 353 A HA 0.794 5.119 4.320 0.009 0.000 0.298 353 A C -1.944 174.882 177.584 -1.264 0.000 1.044 353 A CA -0.446 51.036 52.037 -0.924 0.000 0.693 353 A CB 0.732 19.074 19.000 -1.096 0.000 1.272 353 A HN 0.459 nan 8.150 nan 0.000 0.402 354 Y N 1.069 120.823 120.300 -0.909 0.000 2.409 354 Y HA 0.559 5.115 4.550 0.009 0.000 0.339 354 Y C 0.108 175.738 175.900 -0.449 0.000 1.033 354 Y CA -1.073 56.547 58.100 -0.801 0.000 1.094 354 Y CB 1.689 39.462 38.460 -1.144 0.000 1.210 354 Y HN 0.600 nan 8.280 nan 0.000 0.456 355 L N 4.119 125.384 121.223 0.069 0.000 2.433 355 L HA 0.133 4.478 4.340 0.009 0.000 0.275 355 L C -0.158 176.984 176.870 0.453 0.000 1.128 355 L CA 0.336 55.403 54.840 0.378 0.000 0.875 355 L CB -0.611 41.709 42.059 0.436 0.000 1.171 355 L HN 0.643 nan 8.230 nan 0.000 0.463 356 F N 5.183 125.335 119.950 0.337 0.000 2.329 356 F HA 0.292 4.824 4.527 0.008 0.000 0.251 356 F C 0.136 176.000 175.800 0.108 0.000 1.245 356 F CA -0.210 57.918 58.000 0.212 0.000 1.021 356 F CB -0.281 38.927 39.000 0.346 0.000 0.998 356 F HN 0.329 nan 8.300 nan 0.000 0.576 357 Y N -1.138 119.335 120.300 0.287 0.000 2.528 357 Y HA 0.463 5.018 4.550 0.008 0.000 0.335 357 Y C -1.004 174.993 175.900 0.161 0.000 1.093 357 Y CA -0.815 57.345 58.100 0.100 0.000 1.134 357 Y CB 1.567 39.982 38.460 -0.075 0.000 1.253 357 Y HN 0.262 nan 8.280 nan 0.000 0.478 358 Y N -1.051 119.415 120.300 0.278 0.000 2.713 358 Y HA 0.894 5.449 4.550 0.009 0.000 0.335 358 Y C -1.587 174.451 175.900 0.230 0.000 1.222 358 Y CA -1.783 56.307 58.100 -0.016 0.000 1.061 358 Y CB 0.980 39.502 38.460 0.103 0.000 1.314 358 Y HN 0.712 nan 8.280 nan 0.000 0.453 359 A N 0.839 123.797 122.820 0.230 0.000 2.608 359 A HA 0.801 5.126 4.320 0.009 0.000 0.292 359 A C -1.517 176.015 177.584 -0.087 0.000 1.066 359 A CA -0.276 51.745 52.037 -0.026 0.000 0.676 359 A CB 1.588 20.776 19.000 0.313 0.000 1.277 359 A HN 1.252 nan 8.150 nan 0.000 0.413 360 S N 0.289 115.769 115.700 -0.367 0.000 2.649 360 S HA 0.437 4.913 4.470 0.009 0.000 0.274 360 S C -0.901 173.735 174.600 0.060 0.000 1.176 360 S CA -0.082 58.083 58.200 -0.059 0.000 0.988 360 S CB 0.988 64.209 63.200 0.035 0.000 1.071 360 S HN 0.959 nan 8.310 nan 0.000 0.478 361 D N 2.810 123.299 120.400 0.148 0.000 2.490 361 D HA 0.038 4.683 4.640 0.009 0.000 0.255 361 D C 1.028 177.397 176.300 0.116 0.000 1.248 361 D CA 0.204 54.342 54.000 0.230 0.000 0.887 361 D CB -0.290 40.595 40.800 0.142 0.000 0.978 361 D HN 0.309 nan 8.370 nan 0.000 0.491 362 S N -0.937 114.828 115.700 0.109 0.000 2.701 362 S HA 0.080 4.556 4.470 0.009 0.000 0.242 362 S C 1.352 175.863 174.600 -0.149 0.000 1.025 362 S CA -0.762 57.428 58.200 -0.016 0.000 1.016 362 S CB -1.378 61.874 63.200 0.087 0.000 0.977 362 S HN 0.301 nan 8.310 nan 0.000 0.546 363 F N 1.820 121.545 119.950 -0.374 0.000 2.287 363 F HA 0.035 4.568 4.527 0.009 0.000 0.301 363 F C 1.724 177.356 175.800 -0.280 0.000 1.069 363 F CA 1.125 58.740 58.000 -0.641 0.000 1.372 363 F CB -0.751 38.014 39.000 -0.391 0.000 1.056 363 F HN 0.239 nan 8.300 nan 0.000 0.523 364 E N 1.501 121.335 120.200 -0.611 0.000 2.024 364 E HA -0.048 4.307 4.350 0.009 0.000 0.190 364 E C 0.985 177.487 176.600 -0.163 0.000 0.974 364 E CA 0.340 56.493 56.400 -0.412 0.000 0.810 364 E CB -0.098 29.269 29.700 -0.555 0.000 0.775 364 E HN 0.232 nan 8.360 nan 0.000 0.453 365 K N 1.774 122.095 120.400 -0.132 0.000 2.393 365 K HA -0.054 4.271 4.320 0.009 0.000 0.264 365 K C -1.896 174.733 176.600 0.048 0.000 0.979 365 K CA -0.359 55.910 56.287 -0.030 0.000 0.893 365 K CB -0.554 31.940 32.500 -0.010 0.000 0.967 365 K HN 0.052 nan 8.250 nan 0.000 0.521 366 P HA -0.032 nan 4.420 nan 0.000 0.255 366 P C 0.044 177.422 177.300 0.131 0.000 1.248 366 P CA 0.463 63.625 63.100 0.103 0.000 0.807 366 P CB 0.041 31.782 31.700 0.068 0.000 1.150 367 N N -0.778 118.000 118.700 0.130 0.000 2.276 367 N HA -0.080 4.665 4.740 0.009 0.000 0.212 367 N C 1.248 176.888 175.510 0.215 0.000 1.127 367 N CA -0.704 52.428 53.050 0.136 0.000 0.834 367 N CB -0.893 37.650 38.487 0.095 0.000 1.014 367 N HN 0.220 nan 8.380 nan 0.000 0.491 368 Y N 1.995 122.358 120.300 0.106 0.000 2.044 368 Y HA -0.330 4.225 4.550 0.009 0.000 0.264 368 Y C 2.492 178.492 175.900 0.167 0.000 1.111 368 Y CA 1.753 59.938 58.100 0.141 0.000 1.088 368 Y CB -0.123 38.444 38.460 0.179 0.000 0.981 368 Y HN 0.072 nan 8.280 nan 0.000 0.478 369 K N 0.928 121.369 120.400 0.069 0.000 2.148 369 K HA -0.341 3.984 4.320 0.009 0.000 0.213 369 K C 2.138 178.754 176.600 0.026 0.000 1.050 369 K CA 2.460 58.744 56.287 -0.005 0.000 0.932 369 K CB -0.347 32.197 32.500 0.073 0.000 0.717 369 K HN 0.335 nan 8.250 nan 0.000 0.462 370 K N -0.338 120.103 120.400 0.070 0.000 2.025 370 K HA -0.195 4.130 4.320 0.009 0.000 0.207 370 K C 2.277 178.910 176.600 0.054 0.000 1.049 370 K CA 1.529 57.849 56.287 0.055 0.000 0.933 370 K CB -0.136 32.400 32.500 0.061 0.000 0.714 370 K HN -0.001 nan 8.250 nan 0.000 0.438 371 R N 1.000 121.559 120.500 0.098 0.000 2.070 371 R HA -0.109 4.236 4.340 0.009 0.000 0.233 371 R C 2.245 178.588 176.300 0.072 0.000 1.137 371 R CA 1.312 57.476 56.100 0.106 0.000 0.945 371 R CB -0.960 29.445 30.300 0.176 0.000 0.845 371 R HN 0.243 nan 8.270 nan 0.000 0.430 372 L N 1.280 122.546 121.223 0.071 0.000 2.043 372 L HA -0.195 4.151 4.340 0.009 0.000 0.212 372 L C 1.631 178.441 176.870 -0.099 0.000 1.075 372 L CA 1.960 56.798 54.840 -0.004 0.000 0.752 372 L CB -0.788 41.196 42.059 -0.124 0.000 0.891 372 L HN 0.346 nan 8.230 nan 0.000 0.432 373 N N -0.634 118.039 118.700 -0.046 0.000 2.309 373 N HA -0.161 4.584 4.740 0.009 0.000 0.182 373 N C 1.480 176.931 175.510 -0.100 0.000 1.018 373 N CA 1.405 54.415 53.050 -0.066 0.000 0.876 373 N CB 0.103 38.594 38.487 0.007 0.000 0.972 373 N HN 0.623 nan 8.380 nan 0.000 0.434 374 E N 0.465 120.629 120.200 -0.060 0.000 2.086 374 E HA -0.069 4.287 4.350 0.009 0.000 0.190 374 E C 1.898 178.455 176.600 -0.072 0.000 0.975 374 E CA 0.131 56.501 56.400 -0.050 0.000 0.813 374 E CB -0.058 29.639 29.700 -0.006 0.000 0.768 374 E HN 0.064 nan 8.360 nan 0.000 0.457 375 L N 1.637 122.828 121.223 -0.053 0.000 1.990 375 L HA -0.215 4.130 4.340 0.009 0.000 0.213 375 L C 2.085 178.854 176.870 -0.169 0.000 1.072 375 L CA 1.638 56.478 54.840 -0.000 0.000 0.755 375 L CB -0.347 41.734 42.059 0.037 0.000 0.889 375 L HN 0.132 nan 8.230 nan 0.000 0.432 376 I N -0.900 119.413 120.570 -0.428 0.000 2.286 376 I HA -0.241 3.934 4.170 0.009 0.000 0.248 376 I C 2.374 178.148 176.117 -0.571 0.000 1.115 376 I CA 1.566 62.430 61.300 -0.726 0.000 1.392 376 I CB -1.888 35.395 38.000 -1.195 0.000 1.065 376 I HN 0.303 nan 8.210 nan 0.000 0.418 377 T N 0.705 115.044 114.554 -0.358 0.000 2.759 377 T HA -0.174 4.181 4.350 0.009 0.000 0.269 377 T C 1.485 176.034 174.700 -0.252 0.000 1.042 377 T CA 1.539 63.487 62.100 -0.255 0.000 1.140 377 T CB -0.215 68.567 68.868 -0.143 0.000 0.864 377 T HN 0.246 nan 8.240 nan 0.000 0.455 378 D N 0.937 121.215 120.400 -0.203 0.000 2.224 378 D HA 0.100 4.745 4.640 0.009 0.000 0.205 378 D C 2.250 178.397 176.300 -0.254 0.000 0.965 378 D CA 0.818 54.733 54.000 -0.141 0.000 0.852 378 D CB -0.386 40.417 40.800 0.004 0.000 0.947 378 D HN 0.382 nan 8.370 nan 0.000 0.494 379 A N 0.480 122.963 122.820 -0.561 0.000 1.908 379 A HA -0.142 4.183 4.320 0.009 0.000 0.218 379 A C 2.246 179.519 177.584 -0.519 0.000 1.181 379 A CA 0.962 52.488 52.037 -0.851 0.000 0.627 379 A CB -0.756 17.418 19.000 -1.377 0.000 0.818 379 A HN 0.251 nan 8.150 nan 0.000 0.445 380 L N -0.669 120.185 121.223 -0.616 0.000 2.201 380 L HA -0.119 4.226 4.340 0.009 0.000 0.212 380 L C 2.224 178.963 176.870 -0.219 0.000 1.105 380 L CA 0.925 55.471 54.840 -0.489 0.000 0.775 380 L CB -0.443 41.357 42.059 -0.432 0.000 0.913 380 L HN 0.374 nan 8.230 nan 0.000 0.440 381 I N -0.501 119.957 120.570 -0.187 0.000 2.716 381 I HA -0.161 4.015 4.170 0.009 0.000 0.259 381 I C 2.622 178.677 176.117 -0.103 0.000 1.172 381 I CA 1.268 62.495 61.300 -0.121 0.000 1.478 381 I CB -0.472 37.465 38.000 -0.105 0.000 1.104 381 I HN 0.383 nan 8.210 nan 0.000 0.439 382 T N -1.137 113.365 114.554 -0.087 0.000 2.777 382 T HA -0.151 4.205 4.350 0.009 0.000 0.266 382 T C 2.092 176.781 174.700 -0.018 0.000 1.040 382 T CA 1.362 63.434 62.100 -0.046 0.000 1.141 382 T CB -0.757 68.119 68.868 0.013 0.000 0.868 382 T HN 0.423 nan 8.240 nan 0.000 0.444 383 S N 2.865 118.647 115.700 0.137 0.000 2.387 383 S HA -0.199 4.277 4.470 0.009 0.000 0.230 383 S C 1.982 176.575 174.600 -0.011 0.000 1.035 383 S CA 1.069 59.373 58.200 0.174 0.000 1.014 383 S CB -0.683 62.556 63.200 0.066 0.000 0.836 383 S HN 0.655 nan 8.310 nan 0.000 0.466 384 K N 1.541 121.895 120.400 -0.076 0.000 2.218 384 K HA -0.158 4.168 4.320 0.009 0.000 0.205 384 K C 2.054 178.569 176.600 -0.142 0.000 1.046 384 K CA 1.641 57.873 56.287 -0.090 0.000 0.933 384 K CB -0.323 32.127 32.500 -0.083 0.000 0.728 384 K HN 0.478 nan 8.250 nan 0.000 0.454 385 K N 1.176 121.393 120.400 -0.305 0.000 2.365 385 K HA -0.058 4.267 4.320 0.009 0.000 0.199 385 K C 0.692 177.050 176.600 -0.403 0.000 1.045 385 K CA 1.034 57.061 56.287 -0.434 0.000 0.962 385 K CB -0.003 32.101 32.500 -0.660 0.000 0.759 385 K HN 0.168 nan 8.250 nan 0.000 0.469 386 F N -0.075 119.914 119.950 0.065 0.000 2.708 386 F HA 0.355 4.888 4.527 0.009 0.000 0.300 386 F C 0.812 176.612 175.800 -0.001 0.000 1.118 386 F CA -0.437 57.593 58.000 0.050 0.000 1.307 386 F CB 0.825 39.884 39.000 0.098 0.000 0.986 386 F HN 0.100 nan 8.300 nan 0.000 0.522 387 G N 1.800 110.655 108.800 0.092 0.000 2.333 387 G HA2 -0.232 3.733 3.960 0.009 0.000 0.296 387 G HA3 -0.232 3.733 3.960 0.009 0.000 0.296 387 G C -0.471 174.415 174.900 -0.024 0.000 1.059 387 G CA -0.205 44.908 45.100 0.021 0.000 1.050 387 G HN 0.196 nan 8.290 nan 0.000 0.508 388 V N 0.571 120.459 119.914 -0.043 0.000 2.427 388 V HA 0.373 4.498 4.120 0.009 0.000 0.286 388 V C 0.758 176.763 176.094 -0.149 0.000 1.034 388 V CA -0.212 62.013 62.300 -0.125 0.000 0.893 388 V CB 1.727 33.466 31.823 -0.140 0.000 0.982 388 V HN 0.390 nan 8.190 nan 0.000 0.452 389 D N 2.424 122.698 120.400 -0.210 0.000 2.380 389 D HA 0.140 4.785 4.640 0.009 0.000 0.212 389 D C 0.104 176.247 176.300 -0.263 0.000 1.021 389 D CA 0.943 54.809 54.000 -0.223 0.000 0.884 389 D CB 1.635 42.279 40.800 -0.260 0.000 1.001 389 D HN 0.319 nan 8.370 nan 0.000 0.506 390 V N 0.797 120.517 119.914 -0.322 0.000 2.752 390 V HA 0.338 4.463 4.120 0.009 0.000 0.302 390 V C -1.817 174.067 176.094 -0.351 0.000 1.133 390 V CA -0.886 61.214 62.300 -0.333 0.000 0.919 390 V CB 1.960 33.515 31.823 -0.446 0.000 1.026 390 V HN -0.111 nan 8.190 nan 0.000 0.429 391 F N 6.870 126.567 119.950 -0.420 0.000 2.404 391 F HA 0.612 5.144 4.527 0.009 0.000 0.345 391 F C 0.503 176.093 175.800 -0.351 0.000 1.110 391 F CA 0.128 57.878 58.000 -0.417 0.000 1.130 391 F CB 1.079 39.851 39.000 -0.380 0.000 1.129 391 F HN 0.608 nan 8.300 nan 0.000 0.500 392 N N 3.788 122.287 118.700 -0.334 0.000 2.457 392 N HA 0.692 5.437 4.740 0.009 0.000 0.290 392 N C -1.389 174.170 175.510 0.081 0.000 1.232 392 N CA -0.309 52.634 53.050 -0.179 0.000 0.852 392 N CB 1.802 39.970 38.487 -0.531 0.000 1.313 392 N HN 0.783 nan 8.380 nan 0.000 0.522 393 C N -1.244 118.130 119.300 0.124 0.000 3.068 393 C HA 0.484 4.949 4.460 0.009 0.000 0.344 393 C C -1.444 173.620 174.990 0.123 0.000 1.223 393 C CA -1.072 58.056 59.018 0.182 0.000 1.153 393 C CB -0.185 27.720 27.740 0.276 0.000 1.396 393 C HN 0.636 nan 8.230 nan 0.000 0.485 394 L N 1.847 123.152 121.223 0.137 0.000 2.397 394 L HA 0.639 4.985 4.340 0.009 0.000 0.266 394 L C 1.904 178.816 176.870 0.070 0.000 1.040 394 L CA 0.147 55.063 54.840 0.127 0.000 0.800 394 L CB 1.530 43.703 42.059 0.190 0.000 1.324 394 L HN 0.983 nan 8.230 nan 0.000 0.469 395 T N -3.950 110.637 114.554 0.054 0.000 3.148 395 T HA -0.006 4.349 4.350 0.009 0.000 0.253 395 T C 0.878 175.586 174.700 0.014 0.000 1.134 395 T CA -0.135 61.968 62.100 0.004 0.000 1.051 395 T CB -0.758 68.119 68.868 0.014 0.000 0.959 395 T HN 0.683 nan 8.240 nan 0.000 0.525 396 C N 1.235 120.559 119.300 0.039 0.000 2.877 396 C HA 0.398 4.863 4.460 0.009 0.000 0.302 396 C C 1.232 176.211 174.990 -0.017 0.000 1.416 396 C CA -0.975 58.035 59.018 -0.013 0.000 2.113 396 C CB -0.780 26.944 27.740 -0.026 0.000 2.271 396 C HN 0.847 nan 8.230 nan 0.000 0.729 397 Q N -0.737 118.975 119.800 -0.146 0.000 1.134 397 Q HA -0.294 4.051 4.340 0.009 0.000 0.391 397 Q C -0.278 175.809 176.000 0.145 0.000 1.017 397 Q CA 1.854 57.514 55.803 -0.239 0.000 0.532 397 Q CB -0.933 27.761 28.738 -0.073 0.000 5.001 397 Q HN 0.948 nan 8.270 nan 0.000 0.513 398 D N -0.391 120.240 120.400 0.384 0.000 2.706 398 D HA 0.199 4.844 4.640 0.009 0.000 0.236 398 D C 0.383 176.763 176.300 0.133 0.000 1.231 398 D CA 0.048 54.256 54.000 0.347 0.000 0.828 398 D CB -0.156 40.932 40.800 0.480 0.000 1.015 398 D HN 0.278 nan 8.370 nan 0.000 0.484 399 N N -1.110 117.557 118.700 -0.055 0.000 2.270 399 N HA -0.126 4.620 4.740 0.009 0.000 0.181 399 N C 1.858 176.765 175.510 -1.005 0.000 1.016 399 N CA 1.236 53.811 53.050 -0.792 0.000 0.870 399 N CB -0.225 38.020 38.487 -0.404 0.000 0.979 399 N HN 0.266 nan 8.380 nan 0.000 0.431 400 T N -2.283 112.065 114.554 -0.343 0.000 2.996 400 T HA -0.156 4.199 4.350 0.009 0.000 0.271 400 T C 1.378 175.974 174.700 -0.173 0.000 1.126 400 T CA 0.862 62.831 62.100 -0.218 0.000 1.103 400 T CB -0.501 68.339 68.868 -0.046 0.000 0.870 400 T HN 0.157 nan 8.240 nan 0.000 0.528 401 Y N 1.338 121.423 120.300 -0.360 0.000 2.516 401 Y HA 0.207 4.763 4.550 0.009 0.000 0.291 401 Y C 1.495 177.301 175.900 -0.156 0.000 1.131 401 Y CA -0.255 57.718 58.100 -0.213 0.000 1.281 401 Y CB -0.214 38.139 38.460 -0.179 0.000 1.013 401 Y HN 0.613 nan 8.280 nan 0.000 0.554 402 F N -4.827 115.108 119.950 -0.025 0.000 2.798 402 F HA 0.326 4.858 4.527 0.009 0.000 0.328 402 F C 0.987 176.699 175.800 -0.147 0.000 1.098 402 F CA -0.628 57.304 58.000 -0.113 0.000 1.172 402 F CB -1.002 37.884 39.000 -0.190 0.000 1.072 402 F HN -0.211 nan 8.300 nan 0.000 0.555 403 L N 0.564 121.682 121.223 -0.175 0.000 1.989 403 L HA -0.172 4.173 4.340 0.009 0.000 0.211 403 L C 2.623 179.584 176.870 0.153 0.000 1.071 403 L CA 1.697 56.511 54.840 -0.043 0.000 0.749 403 L CB -0.754 41.241 42.059 -0.106 0.000 0.890 403 L HN 0.161 nan 8.230 nan 0.000 0.431 404 K N 0.283 120.729 120.400 0.078 0.000 1.963 404 K HA -0.178 4.147 4.320 0.009 0.000 0.216 404 K C 1.638 178.302 176.600 0.107 0.000 1.045 404 K CA 1.700 58.039 56.287 0.086 0.000 0.954 404 K CB -0.403 32.116 32.500 0.030 0.000 0.732 404 K HN 0.346 nan 8.250 nan 0.000 0.442 405 D N 0.061 120.510 120.400 0.082 0.000 2.389 405 D HA -0.130 4.515 4.640 0.009 0.000 0.221 405 D C 0.901 177.265 176.300 0.106 0.000 0.974 405 D CA 0.730 54.774 54.000 0.073 0.000 0.923 405 D CB 0.022 40.851 40.800 0.048 0.000 0.892 405 D HN 0.193 nan 8.370 nan 0.000 0.518 406 C N 1.026 120.443 119.300 0.195 0.000 2.760 406 C HA 0.098 4.563 4.460 0.009 0.000 0.293 406 C C 0.349 175.559 174.990 0.366 0.000 1.383 406 C CA -0.610 58.569 59.018 0.268 0.000 1.771 406 C CB -0.560 27.369 27.740 0.316 0.000 2.353 406 C HN 0.158 nan 8.230 nan 0.000 0.578 407 K N 0.132 120.691 120.400 0.266 0.000 3.148 407 K HA -0.197 4.128 4.320 0.009 0.000 0.267 407 K C -0.731 176.008 176.600 0.232 0.000 0.996 407 K CA 0.813 57.245 56.287 0.242 0.000 0.737 407 K CB -1.984 30.659 32.500 0.238 0.000 1.308 407 K HN 0.520 nan 8.250 nan 0.000 0.470 408 F N 0.787 120.810 119.950 0.122 0.000 2.334 408 F HA 0.396 4.928 4.527 0.009 0.000 0.367 408 F C 1.495 177.361 175.800 0.110 0.000 1.115 408 F CA -0.467 57.600 58.000 0.112 0.000 1.116 408 F CB 1.414 40.476 39.000 0.104 0.000 1.230 408 F HN 0.124 nan 8.300 nan 0.000 0.484 409 G N 1.821 110.756 108.800 0.224 0.000 2.420 409 G HA2 0.334 4.299 3.960 0.009 0.000 0.284 409 G HA3 0.334 4.299 3.960 0.009 0.000 0.284 409 G C 0.020 175.037 174.900 0.196 0.000 1.177 409 G CA -0.470 44.748 45.100 0.195 0.000 0.841 409 G HN 0.596 nan 8.290 nan 0.000 0.527 410 S N 0.210 116.000 115.700 0.149 0.000 2.572 410 S HA 0.471 4.946 4.470 0.009 0.000 0.262 410 S C 1.069 175.778 174.600 0.181 0.000 1.375 410 S CA 0.644 58.916 58.200 0.120 0.000 0.996 410 S CB 0.307 63.554 63.200 0.078 0.000 0.892 410 S HN 1.057 nan 8.310 nan 0.000 0.562 411 G N 0.256 109.140 108.800 0.140 0.000 3.217 411 G HA2 0.448 4.413 3.960 0.009 0.000 0.213 411 G HA3 0.448 4.413 3.960 0.009 0.000 0.213 411 G C -0.359 174.625 174.900 0.140 0.000 1.294 411 G CA 0.137 45.419 45.100 0.302 0.000 0.987 411 G HN 0.725 nan 8.290 nan 0.000 0.584 412 D N -1.630 118.893 120.400 0.205 0.000 2.379 412 D HA 0.247 4.892 4.640 0.009 0.000 0.218 412 D C 1.333 177.598 176.300 -0.058 0.000 1.006 412 D CA 0.498 54.561 54.000 0.105 0.000 0.893 412 D CB 0.002 40.895 40.800 0.154 0.000 1.019 412 D HN 0.619 nan 8.370 nan 0.000 0.503 413 G N -0.689 107.911 108.800 -0.334 0.000 2.504 413 G HA2 0.482 4.447 3.960 0.009 0.000 0.288 413 G HA3 0.482 4.447 3.960 0.009 0.000 0.288 413 G C -1.147 173.006 174.900 -1.244 0.000 1.182 413 G CA -0.661 43.876 45.100 -0.937 0.000 0.894 413 G HN 0.105 nan 8.290 nan 0.000 0.521 414 F N -0.056 119.536 119.950 -0.597 0.000 2.659 414 F HA 0.339 4.871 4.527 0.008 0.000 0.342 414 F C -0.113 175.587 175.800 -0.167 0.000 1.168 414 F CA -0.643 57.191 58.000 -0.278 0.000 1.003 414 F CB 1.829 40.753 39.000 -0.128 0.000 1.267 414 F HN 0.230 nan 8.300 nan 0.000 0.463 415 L N 3.746 124.996 121.223 0.045 0.000 2.395 415 L HA 0.437 4.783 4.340 0.009 0.000 0.269 415 L C -0.299 176.647 176.870 0.127 0.000 1.133 415 L CA 0.095 55.003 54.840 0.113 0.000 0.812 415 L CB 0.812 42.973 42.059 0.169 0.000 1.125 415 L HN 0.546 nan 8.230 nan 0.000 0.452 416 N N 2.560 121.315 118.700 0.091 0.000 2.399 416 N HA 0.276 5.021 4.740 0.009 0.000 0.284 416 N C -1.620 173.882 175.510 -0.012 0.000 1.025 416 N CA -0.633 52.469 53.050 0.086 0.000 0.885 416 N CB 1.373 39.988 38.487 0.213 0.000 1.339 416 N HN 0.361 nan 8.380 nan 0.000 0.487 417 Y N 1.504 121.692 120.300 -0.187 0.000 2.307 417 Y HA 0.316 4.871 4.550 0.008 0.000 0.324 417 Y C -0.495 175.098 175.900 -0.513 0.000 1.238 417 Y CA 0.155 58.137 58.100 -0.196 0.000 1.280 417 Y CB 0.638 38.992 38.460 -0.178 0.000 1.248 417 Y HN 0.402 nan 8.280 nan 0.000 0.508 418 Y N 1.841 121.934 120.300 -0.345 0.000 2.396 418 Y HA 0.410 4.965 4.550 0.009 0.000 0.332 418 Y C -0.846 174.693 175.900 -0.602 0.000 1.034 418 Y CA -0.894 56.855 58.100 -0.586 0.000 1.057 418 Y CB 1.517 39.363 38.460 -1.023 0.000 1.220 418 Y HN 0.395 nan 8.280 nan 0.000 0.440 419 L N 4.609 125.711 121.223 -0.201 0.000 2.265 419 L HA 0.442 4.787 4.340 0.009 0.000 0.289 419 L C -1.018 175.917 176.870 0.109 0.000 1.033 419 L CA -0.484 54.317 54.840 -0.065 0.000 0.814 419 L CB 0.637 42.677 42.059 -0.032 0.000 1.203 419 L HN 0.664 nan 8.230 nan 0.000 0.423 420 F N 4.841 124.865 119.950 0.123 0.000 2.411 420 F HA 0.177 4.710 4.527 0.011 0.000 0.350 420 F C 0.830 176.770 175.800 0.234 0.000 1.114 420 F CA -0.525 57.619 58.000 0.239 0.000 1.135 420 F CB 0.663 39.897 39.000 0.391 0.000 1.120 420 F HN 0.669 nan 8.300 nan 0.000 0.495 421 N N 4.548 123.637 118.700 0.648 0.000 2.648 421 N HA -0.294 4.451 4.740 0.009 0.000 0.265 421 N C -2.037 173.719 175.510 0.411 0.000 1.100 421 N CA 1.037 54.326 53.050 0.397 0.000 0.715 421 N CB -1.137 37.516 38.487 0.277 0.000 0.881 421 N HN 0.646 nan 8.380 nan 0.000 0.548 422 Y N -0.647 119.756 120.300 0.172 0.000 2.365 422 Y HA 0.192 4.747 4.550 0.008 0.000 0.324 422 Y C -1.035 174.902 175.900 0.062 0.000 1.330 422 Y CA -0.949 57.224 58.100 0.121 0.000 1.271 422 Y CB 0.647 39.204 38.460 0.161 0.000 1.306 422 Y HN 0.307 nan 8.280 nan 0.000 0.451 423 R N 3.225 123.591 120.500 -0.223 0.000 2.474 423 R HA 0.905 5.250 4.340 0.009 0.000 0.295 423 R C -1.229 174.993 176.300 -0.131 0.000 0.980 423 R CA -0.489 55.521 56.100 -0.151 0.000 0.934 423 R CB 2.244 32.416 30.300 -0.213 0.000 1.101 423 R HN 0.657 nan 8.270 nan 0.000 0.469 424 T N 2.340 116.833 114.554 -0.100 0.000 2.977 424 T HA 0.308 4.664 4.350 0.009 0.000 0.345 424 T C -1.125 173.486 174.700 -0.149 0.000 1.562 424 T CA -0.761 61.295 62.100 -0.073 0.000 1.090 424 T CB 0.466 69.436 68.868 0.169 0.000 1.383 424 T HN 0.382 nan 8.240 nan 0.000 0.484 425 F N 3.260 123.224 119.950 0.025 0.000 2.628 425 F HA 0.307 4.840 4.527 0.010 0.000 0.362 425 F C -1.417 174.379 175.800 -0.007 0.000 1.148 425 F CA -0.711 57.293 58.000 0.007 0.000 1.352 425 F CB -0.211 38.794 39.000 0.008 0.000 1.081 425 F HN 0.421 nan 8.300 nan 0.000 0.605 426 P HA 0.163 nan 4.420 nan 0.000 0.271 426 P C -0.712 176.631 177.300 0.072 0.000 1.233 426 P CA 0.043 63.179 63.100 0.060 0.000 0.789 426 P CB 0.529 32.257 31.700 0.047 0.000 0.951 427 M N -0.655 118.957 119.600 0.019 0.000 2.667 427 M HA 0.363 4.848 4.480 0.009 0.000 0.286 427 M C -0.419 175.883 176.300 0.004 0.000 1.270 427 M CA -0.944 54.364 55.300 0.015 0.000 0.826 427 M CB 1.717 34.309 32.600 -0.014 0.000 1.743 427 M HN 0.221 nan 8.290 nan 0.000 0.460 428 D N 0.667 121.075 120.400 0.014 0.000 2.312 428 D HA 0.195 4.840 4.640 0.009 0.000 0.252 428 D C 0.435 176.739 176.300 0.007 0.000 1.150 428 D CA 0.125 54.137 54.000 0.020 0.000 0.870 428 D CB 1.655 42.479 40.800 0.039 0.000 1.153 428 D HN 0.843 nan 8.370 nan 0.000 0.457 429 G N 1.920 110.728 108.800 0.013 0.000 3.042 429 G HA2 0.264 4.229 3.960 0.009 0.000 0.212 429 G HA3 0.264 4.229 3.960 0.009 0.000 0.212 429 G C 1.060 175.980 174.900 0.033 0.000 1.166 429 G CA 0.330 45.438 45.100 0.012 0.000 0.767 429 G HN 0.845 nan 8.290 nan 0.000 0.546 430 G N -0.280 108.544 108.800 0.040 0.000 2.179 430 G HA2 -0.204 3.762 3.960 0.009 0.000 0.220 430 G HA3 -0.204 3.762 3.960 0.009 0.000 0.220 430 G C 0.302 175.227 174.900 0.041 0.000 0.990 430 G CA 0.169 45.294 45.100 0.042 0.000 0.646 430 G HN 1.038 nan 8.290 nan 0.000 0.517 431 I N -1.889 118.713 120.570 0.053 0.000 3.002 431 I HA 0.740 4.916 4.170 0.009 0.000 0.310 431 I C -0.415 175.736 176.117 0.056 0.000 1.087 431 I CA -1.449 59.888 61.300 0.062 0.000 1.017 431 I CB 1.710 39.769 38.000 0.099 0.000 1.226 431 I HN -0.059 nan 8.210 nan 0.000 0.443 432 D N 2.682 123.114 120.400 0.053 0.000 2.401 432 D HA 0.004 4.650 4.640 0.009 0.000 0.254 432 D C 0.560 176.886 176.300 0.042 0.000 1.192 432 D CA 0.282 54.307 54.000 0.041 0.000 0.885 432 D CB 1.167 41.988 40.800 0.035 0.000 1.147 432 D HN 0.614 nan 8.370 nan 0.000 0.478 433 K N 3.045 123.464 120.400 0.032 0.000 2.574 433 K HA -0.088 4.237 4.320 0.009 0.000 0.193 433 K C 1.158 177.766 176.600 0.014 0.000 1.035 433 K CA 0.439 56.741 56.287 0.024 0.000 0.982 433 K CB 0.297 32.808 32.500 0.019 0.000 0.795 433 K HN 0.283 nan 8.250 nan 0.000 0.491 434 K N -0.417 119.993 120.400 0.016 0.000 2.353 434 K HA -0.007 4.318 4.320 0.009 0.000 0.206 434 K C 1.697 178.302 176.600 0.007 0.000 1.191 434 K CA 1.386 57.677 56.287 0.007 0.000 0.897 434 K CB 0.066 32.571 32.500 0.008 0.000 1.283 434 K HN 0.117 nan 8.250 nan 0.000 0.477 435 T N -0.911 113.654 114.554 0.019 0.000 3.057 435 T HA 0.157 4.513 4.350 0.009 0.000 0.254 435 T C 0.177 174.904 174.700 0.046 0.000 1.094 435 T CA 0.236 62.350 62.100 0.025 0.000 1.088 435 T CB 0.076 68.961 68.868 0.028 0.000 0.934 435 T HN 0.142 nan 8.240 nan 0.000 0.497 436 K N 0.591 121.030 120.400 0.064 0.000 3.125 436 K HA -0.099 4.227 4.320 0.009 0.000 0.268 436 K C -0.573 176.126 176.600 0.165 0.000 1.078 436 K CA 0.549 56.916 56.287 0.133 0.000 0.775 436 K CB -1.798 30.774 32.500 0.120 0.000 1.253 436 K HN 0.556 nan 8.250 nan 0.000 0.486 437 E N -1.295 118.967 120.200 0.104 0.000 2.281 437 E HA 0.556 4.911 4.350 0.009 0.000 0.262 437 E C -0.379 176.260 176.600 0.064 0.000 0.933 437 E CA -0.948 55.503 56.400 0.084 0.000 0.809 437 E CB 1.493 31.229 29.700 0.060 0.000 1.242 437 E HN -0.001 nan 8.360 nan 0.000 0.418 438 V N 1.279 121.222 119.914 0.048 0.000 2.775 438 V HA 0.283 4.408 4.120 0.009 0.000 0.299 438 V C -0.252 175.851 176.094 0.015 0.000 1.062 438 V CA -0.462 61.856 62.300 0.029 0.000 1.063 438 V CB 1.131 32.966 31.823 0.021 0.000 0.994 438 V HN 0.497 nan 8.190 nan 0.000 0.483 439 V N 1.469 121.385 119.914 0.004 0.000 2.376 439 V HA 0.578 4.703 4.120 0.009 0.000 0.287 439 V C -0.057 176.015 176.094 -0.037 0.000 1.015 439 V CA -0.773 61.522 62.300 -0.009 0.000 0.834 439 V CB 0.879 32.704 31.823 0.003 0.000 1.001 439 V HN 0.900 nan 8.190 nan 0.000 0.428 440 E N 2.357 122.518 120.200 -0.064 0.000 2.478 440 E HA 0.005 4.361 4.350 0.009 0.000 0.262 440 E C 0.114 176.591 176.600 -0.205 0.000 1.243 440 E CA 0.618 56.944 56.400 -0.124 0.000 1.039 440 E CB 0.085 29.713 29.700 -0.120 0.000 0.983 440 E HN 0.903 nan 8.360 nan 0.000 0.479 441 D N 0.680 120.826 120.400 -0.424 0.000 2.764 441 D HA -0.208 4.437 4.640 0.009 0.000 0.225 441 D C -0.327 175.691 176.300 -0.470 0.000 1.190 441 D CA 1.130 54.543 54.000 -0.978 0.000 0.612 441 D CB -0.951 39.412 40.800 -0.728 0.000 1.024 441 D HN 0.238 nan 8.370 nan 0.000 0.411 442 Q N -0.517 119.265 119.800 -0.030 0.000 2.205 442 Q HA 0.614 4.960 4.340 0.009 0.000 0.249 442 Q C -0.691 175.571 176.000 0.437 0.000 0.948 442 Q CA -0.272 55.646 55.803 0.192 0.000 0.895 442 Q CB 1.439 30.232 28.738 0.091 0.000 1.249 442 Q HN -0.006 nan 8.270 nan 0.000 0.458 443 T N 2.049 116.788 114.554 0.310 0.000 2.963 443 T HA 0.307 4.662 4.350 0.009 0.000 0.328 443 T C -0.894 173.932 174.700 0.210 0.000 1.048 443 T CA -0.481 61.783 62.100 0.275 0.000 1.033 443 T CB 0.766 69.757 68.868 0.206 0.000 1.010 443 T HN 0.623 nan 8.240 nan 0.000 0.469 444 S N 2.185 118.006 115.700 0.201 0.000 2.572 444 S HA 0.345 4.820 4.470 0.009 0.000 0.279 444 S C 1.755 176.455 174.600 0.167 0.000 1.341 444 S CA 0.090 58.364 58.200 0.123 0.000 1.043 444 S CB 0.661 63.884 63.200 0.038 0.000 0.887 444 S HN 0.817 nan 8.310 nan 0.000 0.516 445 G N 3.768 112.614 108.800 0.077 0.000 2.422 445 G HA2 0.025 3.990 3.960 0.009 0.000 0.218 445 G HA3 0.025 3.990 3.960 0.009 0.000 0.218 445 G C 0.639 175.545 174.900 0.009 0.000 1.140 445 G CA 0.023 45.171 45.100 0.079 0.000 0.775 445 G HN 0.723 nan 8.290 nan 0.000 0.545 446 I N 2.690 123.177 120.570 -0.139 0.000 2.574 446 I HA 0.073 4.248 4.170 0.009 0.000 0.291 446 I C 1.583 177.467 176.117 -0.388 0.000 1.131 446 I CA 0.305 61.416 61.300 -0.315 0.000 1.352 446 I CB 0.297 37.982 38.000 -0.524 0.000 1.431 446 I HN 0.076 nan 8.210 nan 0.000 0.543 447 G N 6.074 114.662 108.800 -0.354 0.000 3.020 447 G HA2 0.206 4.172 3.960 0.009 0.000 0.217 447 G HA3 0.206 4.172 3.960 0.009 0.000 0.217 447 G C 0.553 175.341 174.900 -0.186 0.000 1.144 447 G CA 0.053 44.799 45.100 -0.590 0.000 0.760 447 G HN 0.370 nan 8.290 nan 0.000 0.548 448 V N 0.808 120.670 119.914 -0.087 0.000 2.785 448 V HA 0.508 4.633 4.120 0.009 0.000 0.300 448 V C -0.212 175.979 176.094 0.161 0.000 1.062 448 V CA -0.486 61.883 62.300 0.114 0.000 1.029 448 V CB 1.852 33.699 31.823 0.040 0.000 1.024 448 V HN -0.061 nan 8.190 nan 0.000 0.477 449 V N 4.601 124.672 119.914 0.262 0.000 2.524 449 V HA 0.392 4.517 4.120 0.009 0.000 0.297 449 V C -0.699 175.532 176.094 0.227 0.000 1.035 449 V CA -0.556 61.867 62.300 0.204 0.000 0.867 449 V CB 1.462 33.274 31.823 -0.018 0.000 1.004 449 V HN 0.525 nan 8.190 nan 0.000 0.426 450 L N 4.686 126.025 121.223 0.194 0.000 2.357 450 L HA 0.541 4.887 4.340 0.009 0.000 0.273 450 L C 0.342 177.182 176.870 -0.049 0.000 1.080 450 L CA 0.116 54.977 54.840 0.035 0.000 0.803 450 L CB 1.112 43.158 42.059 -0.022 0.000 1.174 450 L HN 0.446 nan 8.230 nan 0.000 0.443 451 L N 0.000 121.102 121.223 -0.202 0.000 2.949 451 L HA 0.000 4.345 4.340 0.009 0.000 0.249 451 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 451 L CB 0.000 41.770 42.059 -0.481 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502