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 3a6m_1_B DATA FIRST_RESID 7 DATA SEQUENCE ENTLEKDLEA VGQEAQALEE RLKAAEEELK GLKDKYLRLL ADFDNYRKRM DATA SEQUENCE EEELKARERE GVLKALRALL PVLDDLDRAL EFAEASPESI RQGVRAIRDG DATA SEQUENCE FFRILAGLGV EEVPGEGEAF DPRYHEAVGL LPGEPGKVAK VFQRGFRMGE DATA SEQUENCE ALVRPARVAV GEEK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.600 176.600 -0.001 0.000 1.382 7 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 7 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 8 N N 0.916 119.616 118.700 -0.001 0.000 2.395 8 N HA 0.069 4.809 4.740 -0.000 0.000 0.175 8 N C 2.144 177.654 175.510 -0.001 0.000 1.029 8 N CA 2.725 55.775 53.050 -0.001 0.000 0.897 8 N CB 0.077 38.564 38.487 -0.001 0.000 0.991 8 N HN 0.934 nan 8.380 nan 0.000 0.441 9 T N -3.818 110.735 114.554 -0.001 0.000 3.004 9 T HA 0.248 4.598 4.350 -0.000 0.000 0.266 9 T C 1.388 176.088 174.700 -0.001 0.000 0.986 9 T CA 0.164 62.263 62.100 -0.001 0.000 0.902 9 T CB -0.084 68.783 68.868 -0.001 0.000 1.118 9 T HN 0.137 nan 8.240 nan 0.000 0.522 10 L N 1.609 122.831 121.223 -0.001 0.000 2.552 10 L HA 0.473 4.813 4.340 -0.000 0.000 0.227 10 L C 2.041 178.911 176.870 -0.001 0.000 1.146 10 L CA 1.806 56.645 54.840 -0.001 0.000 0.858 10 L CB -0.570 41.489 42.059 -0.001 0.000 0.969 10 L HN 0.508 nan 8.230 nan 0.000 0.451 11 E N -1.474 118.726 120.200 -0.001 0.000 2.535 11 E HA 0.226 4.576 4.350 -0.000 0.000 0.216 11 E C 2.010 178.610 176.600 -0.001 0.000 0.845 11 E CA 0.639 57.039 56.400 -0.001 0.000 1.306 11 E CB -0.417 29.283 29.700 -0.001 0.000 1.291 11 E HN 0.378 nan 8.360 nan 0.000 0.635 12 K N 0.439 120.838 120.400 -0.001 0.000 2.116 12 K HA 0.112 4.432 4.320 -0.000 0.000 0.203 12 K C 2.142 178.741 176.600 -0.001 0.000 1.052 12 K CA 1.602 57.888 56.287 -0.001 0.000 0.952 12 K CB -1.441 31.058 32.500 -0.001 0.000 0.729 12 K HN 0.581 nan 8.250 nan 0.000 0.446 13 D N 0.731 121.130 120.400 -0.001 0.000 2.351 13 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 13 D C 1.831 178.131 176.300 -0.001 0.000 0.968 13 D CA 1.212 55.212 54.000 -0.001 0.000 0.899 13 D CB -0.409 40.391 40.800 -0.001 0.000 0.907 13 D HN 0.447 nan 8.370 nan 0.000 0.514 14 L N -1.171 120.051 121.223 -0.001 0.000 2.408 14 L HA 0.241 4.581 4.340 -0.000 0.000 0.215 14 L C 3.106 179.976 176.870 -0.001 0.000 1.081 14 L CA 0.923 55.762 54.840 -0.001 0.000 0.840 14 L CB -0.260 41.798 42.059 -0.001 0.000 1.002 14 L HN 0.317 nan 8.230 nan 0.000 0.468 15 E N 1.286 121.485 120.200 -0.001 0.000 2.510 15 E HA -0.037 4.313 4.350 -0.000 0.000 0.202 15 E C 2.083 178.682 176.600 -0.001 0.000 1.072 15 E CA 1.134 57.533 56.400 -0.001 0.000 0.883 15 E CB -0.526 29.173 29.700 -0.001 0.000 0.818 15 E HN 0.574 nan 8.360 nan 0.000 0.548 16 A N -0.065 122.754 122.820 -0.001 0.000 2.021 16 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 16 A C 2.566 180.150 177.584 -0.001 0.000 1.163 16 A CA 1.139 53.175 52.037 -0.001 0.000 0.676 16 A CB 0.010 19.009 19.000 -0.001 0.000 0.818 16 A HN 0.422 nan 8.150 nan 0.000 0.453 17 V N -0.064 119.849 119.914 -0.001 0.000 2.427 17 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 17 V C 2.676 178.769 176.094 -0.002 0.000 1.051 17 V CA 1.838 64.137 62.300 -0.001 0.000 1.048 17 V CB -1.154 30.668 31.823 -0.001 0.000 0.666 17 V HN 0.587 nan 8.190 nan 0.000 0.456 18 G N -1.024 107.776 108.800 -0.002 0.000 2.559 18 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 18 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 18 G C 1.579 176.478 174.900 -0.002 0.000 1.126 18 G CA 1.024 46.123 45.100 -0.002 0.000 0.778 18 G HN 0.610 nan 8.290 nan 0.000 0.543 19 Q N 0.540 120.339 119.800 -0.002 0.000 2.311 19 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 19 Q C 2.116 178.115 176.000 -0.002 0.000 0.954 19 Q CA 1.452 57.254 55.803 -0.002 0.000 0.885 19 Q CB -0.397 28.340 28.738 -0.001 0.000 0.963 19 Q HN 0.716 nan 8.270 nan 0.000 0.471 20 E N 0.090 120.289 120.200 -0.002 0.000 2.021 20 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 20 E C 2.472 179.071 176.600 -0.002 0.000 0.980 20 E CA 0.744 57.143 56.400 -0.002 0.000 0.803 20 E CB -0.155 29.544 29.700 -0.002 0.000 0.766 20 E HN 0.620 nan 8.360 nan 0.000 0.449 21 A N 1.253 124.072 122.820 -0.002 0.000 2.024 21 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 21 A C 2.323 179.905 177.584 -0.002 0.000 1.164 21 A CA 2.313 54.349 52.037 -0.002 0.000 0.643 21 A CB -1.055 17.944 19.000 -0.002 0.000 0.806 21 A HN 0.338 nan 8.150 nan 0.000 0.451 22 Q N -1.316 118.483 119.800 -0.002 0.000 2.311 22 Q HA 0.370 4.710 4.340 -0.000 0.000 0.203 22 Q C 2.173 178.171 176.000 -0.002 0.000 0.954 22 Q CA 1.775 57.576 55.803 -0.002 0.000 0.885 22 Q CB -0.892 27.845 28.738 -0.002 0.000 0.963 22 Q HN 1.055 nan 8.270 nan 0.000 0.471 23 A N -0.164 122.655 122.820 -0.002 0.000 2.044 23 A HA 0.306 4.626 4.320 -0.000 0.000 0.213 23 A C 2.143 179.726 177.584 -0.003 0.000 1.169 23 A CA 0.787 52.823 52.037 -0.003 0.000 0.724 23 A CB -0.141 18.858 19.000 -0.002 0.000 0.840 23 A HN 0.657 nan 8.150 nan 0.000 0.463 24 L N -0.235 120.986 121.223 -0.003 0.000 2.265 24 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 24 L C 1.974 178.842 176.870 -0.004 0.000 1.117 24 L CA 1.831 56.669 54.840 -0.003 0.000 0.782 24 L CB -0.225 41.832 42.059 -0.003 0.000 0.914 24 L HN 0.457 nan 8.230 nan 0.000 0.441 25 E N -0.147 120.051 120.200 -0.003 0.000 2.335 25 E HA 0.302 4.652 4.350 -0.000 0.000 0.191 25 E C 1.190 177.788 176.600 -0.003 0.000 1.077 25 E CA 0.706 57.104 56.400 -0.003 0.000 1.010 25 E CB -0.528 29.170 29.700 -0.003 0.000 1.141 25 E HN 0.772 nan 8.360 nan 0.000 0.452 26 E N -1.377 118.821 120.200 -0.003 0.000 2.505 26 E HA 0.321 4.671 4.350 -0.000 0.000 0.212 26 E C 2.027 178.625 176.600 -0.004 0.000 0.825 26 E CA 0.788 57.186 56.400 -0.003 0.000 1.333 26 E CB -0.359 29.339 29.700 -0.003 0.000 1.319 26 E HN 0.572 nan 8.360 nan 0.000 0.658 27 R N -0.042 120.455 120.500 -0.004 0.000 2.246 27 R HA 0.572 4.912 4.340 -0.000 0.000 0.199 27 R C 2.051 178.348 176.300 -0.006 0.000 0.984 27 R CA 1.296 57.394 56.100 -0.005 0.000 1.015 27 R CB -0.446 29.852 30.300 -0.005 0.000 0.930 27 R HN 0.458 nan 8.270 nan 0.000 0.475 28 L N -1.523 119.697 121.223 -0.006 0.000 2.672 28 L HA 0.379 4.719 4.340 -0.000 0.000 0.236 28 L C 2.283 179.149 176.870 -0.006 0.000 1.092 28 L CA 1.491 56.327 54.840 -0.007 0.000 0.887 28 L CB 0.700 42.755 42.059 -0.007 0.000 1.168 28 L HN 0.266 nan 8.230 nan 0.000 0.502 29 K N -0.343 120.053 120.400 -0.005 0.000 2.356 29 K HA 0.507 4.827 4.320 -0.000 0.000 0.195 29 K C 1.769 178.366 176.600 -0.005 0.000 1.037 29 K CA 0.905 57.189 56.287 -0.005 0.000 1.014 29 K CB -0.549 31.949 32.500 -0.004 0.000 0.815 29 K HN 0.451 nan 8.250 nan 0.000 0.507 30 A N 0.362 123.179 122.820 -0.005 0.000 2.044 30 A HA 0.576 4.896 4.320 -0.000 0.000 0.213 30 A C 2.630 180.211 177.584 -0.005 0.000 1.169 30 A CA 1.166 53.201 52.037 -0.004 0.000 0.724 30 A CB -0.244 18.754 19.000 -0.004 0.000 0.840 30 A HN 0.613 nan 8.150 nan 0.000 0.463 31 A N 0.176 122.992 122.820 -0.007 0.000 1.835 31 A HA 0.088 4.408 4.320 -0.000 0.000 0.215 31 A C 2.015 179.594 177.584 -0.009 0.000 1.199 31 A CA 2.131 54.163 52.037 -0.009 0.000 0.615 31 A CB -1.127 17.867 19.000 -0.010 0.000 0.838 31 A HN 0.760 nan 8.150 nan 0.000 0.444 32 E N -0.635 119.559 120.200 -0.010 0.000 2.533 32 E HA 0.196 4.546 4.350 -0.000 0.000 0.201 32 E C 1.429 178.025 176.600 -0.008 0.000 1.097 32 E CA 1.691 58.085 56.400 -0.010 0.000 0.887 32 E CB -1.439 28.255 29.700 -0.010 0.000 0.855 32 E HN 0.909 nan 8.360 nan 0.000 0.540 33 E N -0.567 119.629 120.200 -0.006 0.000 2.079 33 E HA 0.183 4.532 4.350 -0.000 0.000 0.191 33 E C 2.107 178.705 176.600 -0.003 0.000 0.961 33 E CA 1.236 57.633 56.400 -0.004 0.000 0.823 33 E CB -0.672 29.026 29.700 -0.003 0.000 0.789 33 E HN 0.766 nan 8.360 nan 0.000 0.459 34 E N -0.005 120.193 120.200 -0.004 0.000 2.276 34 E HA 0.354 4.704 4.350 -0.000 0.000 0.193 34 E C 1.871 178.469 176.600 -0.004 0.000 0.983 34 E CA 0.783 57.182 56.400 -0.002 0.000 0.861 34 E CB -0.313 29.386 29.700 -0.001 0.000 0.817 34 E HN 0.433 nan 8.360 nan 0.000 0.485 35 L N 0.387 121.605 121.223 -0.008 0.000 2.650 35 L HA 0.286 4.626 4.340 -0.000 0.000 0.235 35 L C 2.214 179.075 176.870 -0.015 0.000 1.149 35 L CA 1.758 56.590 54.840 -0.014 0.000 0.887 35 L CB -0.523 41.526 42.059 -0.018 0.000 1.021 35 L HN 0.244 nan 8.230 nan 0.000 0.441 36 K N -0.384 120.010 120.400 -0.009 0.000 2.426 36 K HA 0.441 4.761 4.320 -0.000 0.000 0.193 36 K C 1.491 178.089 176.600 -0.003 0.000 1.028 36 K CA 0.687 56.969 56.287 -0.008 0.000 1.047 36 K CB -0.398 32.099 32.500 -0.005 0.000 0.821 36 K HN 0.513 nan 8.250 nan 0.000 0.513 37 G N -0.581 108.220 108.800 0.000 0.000 3.651 37 G HA2 0.283 4.243 3.960 -0.000 0.000 0.267 37 G HA3 0.283 4.243 3.960 -0.000 0.000 0.267 37 G C 0.811 175.721 174.900 0.017 0.000 1.009 37 G CA 0.099 45.204 45.100 0.010 0.000 0.866 37 G HN 0.236 nan 8.290 nan 0.000 0.488 38 L N 0.553 121.778 121.223 0.005 0.000 2.610 38 L HA 0.377 4.717 4.340 -0.000 0.000 0.232 38 L C 2.232 179.103 176.870 0.001 0.000 1.149 38 L CA 1.731 56.576 54.840 0.008 0.000 0.872 38 L CB -0.230 41.820 42.059 -0.015 0.000 0.992 38 L HN 0.163 nan 8.230 nan 0.000 0.447 39 K N -2.035 118.362 120.400 -0.005 0.000 2.373 39 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 39 K C 1.270 177.922 176.600 0.086 0.000 1.054 39 K CA 0.883 57.158 56.287 -0.020 0.000 1.065 39 K CB -0.312 32.153 32.500 -0.059 0.000 0.886 39 K HN 0.408 nan 8.250 nan 0.000 0.546 40 D N -0.056 120.391 120.400 0.077 0.000 2.566 40 D HA 0.109 4.749 4.640 -0.000 0.000 0.253 40 D C 2.245 178.597 176.300 0.086 0.000 0.992 40 D CA 1.323 55.368 54.000 0.075 0.000 0.940 40 D CB 0.231 41.056 40.800 0.041 0.000 1.095 40 D HN 0.341 nan 8.370 nan 0.000 0.480 41 K N 0.271 120.718 120.400 0.078 0.000 2.574 41 K HA -0.083 4.237 4.320 -0.000 0.000 0.193 41 K C 1.499 178.153 176.600 0.091 0.000 1.035 41 K CA 0.913 57.237 56.287 0.062 0.000 0.982 41 K CB -1.107 31.421 32.500 0.047 0.000 0.795 41 K HN 0.438 nan 8.250 nan 0.000 0.491 42 Y N -1.082 119.209 120.300 -0.016 0.000 2.558 42 Y HA 0.319 4.869 4.550 -0.000 0.000 0.273 42 Y C 2.410 178.302 175.900 -0.013 0.000 1.100 42 Y CA 0.728 58.815 58.100 -0.021 0.000 1.276 42 Y CB 0.252 38.699 38.460 -0.022 0.000 1.196 42 Y HN 0.053 nan 8.280 nan 0.000 0.527 43 L N 1.825 123.194 121.223 0.244 0.000 2.191 43 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 43 L C 2.381 179.265 176.870 0.023 0.000 1.103 43 L CA 2.536 57.467 54.840 0.150 0.000 0.769 43 L CB -1.578 40.556 42.059 0.125 0.000 0.908 43 L HN 0.572 nan 8.230 nan 0.000 0.438 44 R N -0.569 119.932 120.500 0.001 0.000 2.112 44 R HA 0.088 4.428 4.340 -0.000 0.000 0.216 44 R C 2.228 178.485 176.300 -0.072 0.000 1.080 44 R CA 1.068 57.155 56.100 -0.023 0.000 0.996 44 R CB -0.648 29.647 30.300 -0.008 0.000 0.902 44 R HN 0.499 nan 8.270 nan 0.000 0.449 45 L N 0.970 122.118 121.223 -0.126 0.000 2.362 45 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 45 L C 1.791 178.531 176.870 -0.218 0.000 1.134 45 L CA 0.895 55.623 54.840 -0.187 0.000 0.807 45 L CB 0.119 42.030 42.059 -0.246 0.000 0.927 45 L HN 0.369 nan 8.230 nan 0.000 0.447 46 L N -1.616 119.473 121.223 -0.224 0.000 2.556 46 L HA 0.272 4.612 4.340 -0.000 0.000 0.226 46 L C 2.169 179.017 176.870 -0.036 0.000 1.089 46 L CA 0.728 55.486 54.840 -0.136 0.000 0.864 46 L CB 0.087 42.022 42.059 -0.207 0.000 1.067 46 L HN 0.172 nan 8.230 nan 0.000 0.477 47 A N -1.000 121.794 122.820 -0.044 0.000 2.178 47 A HA -0.022 4.298 4.320 -0.000 0.000 0.211 47 A C 1.455 179.020 177.584 -0.032 0.000 1.157 47 A CA 0.974 52.998 52.037 -0.021 0.000 0.780 47 A CB -0.124 18.871 19.000 -0.008 0.000 0.828 47 A HN 0.423 nan 8.150 nan 0.000 0.476 48 D N -1.899 118.463 120.400 -0.062 0.000 2.388 48 D HA 0.076 4.716 4.640 -0.000 0.000 0.208 48 D C 1.026 177.167 176.300 -0.265 0.000 1.035 48 D CA 0.326 54.251 54.000 -0.126 0.000 0.875 48 D CB -0.031 40.693 40.800 -0.127 0.000 0.984 48 D HN 0.433 nan 8.370 nan 0.000 0.508 49 F N 1.369 121.131 119.950 -0.313 0.000 2.754 49 F HA 0.070 4.597 4.527 0.000 0.000 0.297 49 F C 1.263 176.959 175.800 -0.173 0.000 1.122 49 F CA 0.506 58.317 58.000 -0.315 0.000 1.400 49 F CB 0.517 39.370 39.000 -0.246 0.000 1.117 49 F HN -0.262 nan 8.300 nan 0.000 0.587 50 D N -1.083 119.240 120.400 -0.129 0.000 2.398 50 D HA -0.022 4.618 4.640 -0.000 0.000 0.210 50 D C 1.726 177.979 176.300 -0.080 0.000 1.094 50 D CA 0.223 54.149 54.000 -0.123 0.000 0.839 50 D CB -0.205 40.574 40.800 -0.035 0.000 0.963 50 D HN 0.076 nan 8.370 nan 0.000 0.506 51 N N -0.386 118.275 118.700 -0.064 0.000 2.258 51 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 51 N C 1.524 177.123 175.510 0.148 0.000 1.029 51 N CA 0.903 53.977 53.050 0.040 0.000 0.857 51 N CB -0.160 38.369 38.487 0.071 0.000 1.008 51 N HN 0.340 nan 8.380 nan 0.000 0.433 52 Y N 1.023 121.259 120.300 -0.107 0.000 2.224 52 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 52 Y C 2.949 178.764 175.900 -0.141 0.000 1.146 52 Y CA 1.090 59.122 58.100 -0.113 0.000 1.182 52 Y CB -0.241 38.144 38.460 -0.125 0.000 0.983 52 Y HN 0.177 nan 8.280 nan 0.000 0.524 53 R N 1.071 121.545 120.500 -0.043 0.000 2.174 53 R HA -0.244 4.096 4.340 -0.000 0.000 0.253 53 R C 1.946 178.218 176.300 -0.046 0.000 1.165 53 R CA 2.372 58.411 56.100 -0.102 0.000 0.984 53 R CB -1.738 28.461 30.300 -0.168 0.000 0.873 53 R HN 0.512 nan 8.270 nan 0.000 0.456 54 K N 0.355 120.744 120.400 -0.019 0.000 2.370 54 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 54 K C 2.024 178.619 176.600 -0.010 0.000 1.070 54 K CA 0.658 56.936 56.287 -0.014 0.000 0.998 54 K CB -0.111 32.383 32.500 -0.009 0.000 0.911 54 K HN 0.513 nan 8.250 nan 0.000 0.533 55 R N -0.125 120.376 120.500 0.002 0.000 2.115 55 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 55 R C 1.808 178.077 176.300 -0.051 0.000 1.100 55 R CA 1.255 57.343 56.100 -0.021 0.000 0.980 55 R CB -0.209 30.079 30.300 -0.021 0.000 0.875 55 R HN 0.279 nan 8.270 nan 0.000 0.445 56 M N 0.771 120.341 119.600 -0.050 0.000 2.117 56 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 56 M C 1.968 178.242 176.300 -0.043 0.000 1.065 56 M CA 1.511 56.776 55.300 -0.058 0.000 1.114 56 M CB -1.083 31.490 32.600 -0.045 0.000 1.361 56 M HN 0.052 nan 8.290 nan 0.000 0.408 57 E N 0.752 120.932 120.200 -0.032 0.000 2.130 57 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 57 E C 1.825 178.410 176.600 -0.026 0.000 0.998 57 E CA 1.988 58.373 56.400 -0.025 0.000 0.806 57 E CB -0.041 29.647 29.700 -0.020 0.000 0.738 57 E HN 0.460 nan 8.360 nan 0.000 0.459 58 E N 0.228 120.411 120.200 -0.030 0.000 2.024 58 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 58 E C 1.876 178.453 176.600 -0.038 0.000 0.974 58 E CA 1.267 57.649 56.400 -0.030 0.000 0.810 58 E CB -0.418 29.265 29.700 -0.028 0.000 0.775 58 E HN 0.134 nan 8.360 nan 0.000 0.453 59 E N 0.726 120.895 120.200 -0.052 0.000 2.132 59 E HA -0.255 4.095 4.350 -0.000 0.000 0.218 59 E C 2.275 178.844 176.600 -0.052 0.000 1.058 59 E CA 1.711 58.072 56.400 -0.064 0.000 0.882 59 E CB -0.704 28.938 29.700 -0.098 0.000 0.774 59 E HN 0.359 nan 8.360 nan 0.000 0.467 60 L N 0.544 121.739 121.223 -0.046 0.000 2.012 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 60 L C 2.706 179.559 176.870 -0.027 0.000 1.073 60 L CA 1.300 56.119 54.840 -0.035 0.000 0.748 60 L CB -0.624 41.418 42.059 -0.029 0.000 0.891 60 L HN 0.082 nan 8.230 nan 0.000 0.431 61 K N 0.788 121.173 120.400 -0.025 0.000 1.977 61 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 61 K C 2.082 178.669 176.600 -0.021 0.000 1.051 61 K CA 2.039 58.314 56.287 -0.020 0.000 0.953 61 K CB -0.563 31.926 32.500 -0.018 0.000 0.727 61 K HN 0.258 nan 8.250 nan 0.000 0.445 62 A N 1.110 123.915 122.820 -0.024 0.000 2.084 62 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 62 A C 2.129 179.698 177.584 -0.025 0.000 1.161 62 A CA 1.946 53.969 52.037 -0.024 0.000 0.653 62 A CB -0.434 18.550 19.000 -0.026 0.000 0.802 62 A HN 0.368 nan 8.150 nan 0.000 0.457 63 R N 0.200 120.684 120.500 -0.028 0.000 2.148 63 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 63 R C 1.946 178.232 176.300 -0.022 0.000 1.103 63 R CA 1.854 57.938 56.100 -0.028 0.000 0.983 63 R CB -0.399 29.882 30.300 -0.032 0.000 0.874 63 R HN 0.726 nan 8.270 nan 0.000 0.451 64 E N -0.284 119.905 120.200 -0.019 0.000 2.046 64 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 64 E C 1.708 178.299 176.600 -0.016 0.000 0.982 64 E CA 0.561 56.952 56.400 -0.015 0.000 0.800 64 E CB 0.059 29.752 29.700 -0.012 0.000 0.756 64 E HN 0.194 nan 8.360 nan 0.000 0.449 65 R N 0.685 121.175 120.500 -0.017 0.000 2.117 65 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 65 R C 2.279 178.567 176.300 -0.019 0.000 1.143 65 R CA 1.507 57.596 56.100 -0.017 0.000 0.968 65 R CB -0.443 29.846 30.300 -0.017 0.000 0.863 65 R HN 0.416 nan 8.270 nan 0.000 0.444 66 E N -0.154 120.034 120.200 -0.021 0.000 2.058 66 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 66 E C 2.043 178.630 176.600 -0.022 0.000 0.997 66 E CA 1.421 57.808 56.400 -0.022 0.000 0.801 66 E CB -0.230 29.456 29.700 -0.023 0.000 0.746 66 E HN 0.427 nan 8.360 nan 0.000 0.450 67 G N 0.406 109.195 108.800 -0.020 0.000 2.433 67 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 67 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 67 G C 1.677 176.564 174.900 -0.022 0.000 1.186 67 G CA 0.942 46.031 45.100 -0.019 0.000 0.779 67 G HN 0.242 nan 8.290 nan 0.000 0.543 68 V N 0.969 120.871 119.914 -0.019 0.000 2.332 68 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 68 V C 2.939 179.017 176.094 -0.027 0.000 1.055 68 V CA 1.646 63.933 62.300 -0.021 0.000 1.038 68 V CB -0.416 31.397 31.823 -0.017 0.000 0.651 68 V HN 0.344 nan 8.190 nan 0.000 0.450 69 L N -0.326 120.881 121.223 -0.026 0.000 2.005 69 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 69 L C 2.592 179.441 176.870 -0.035 0.000 1.072 69 L CA 2.014 56.836 54.840 -0.030 0.000 0.744 69 L CB -0.747 41.296 42.059 -0.026 0.000 0.895 69 L HN 0.303 nan 8.230 nan 0.000 0.433 70 K N 0.555 120.935 120.400 -0.033 0.000 2.089 70 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 70 K C 2.004 178.577 176.600 -0.046 0.000 1.048 70 K CA 1.831 58.097 56.287 -0.036 0.000 0.926 70 K CB -0.106 32.376 32.500 -0.030 0.000 0.714 70 K HN 0.308 nan 8.250 nan 0.000 0.448 71 A N 1.337 124.129 122.820 -0.047 0.000 1.832 71 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 71 A C 2.189 179.727 177.584 -0.078 0.000 1.204 71 A CA 1.298 53.298 52.037 -0.062 0.000 0.606 71 A CB -0.760 18.209 19.000 -0.052 0.000 0.849 71 A HN 0.325 nan 8.150 nan 0.000 0.445 72 L N -0.627 120.558 121.223 -0.063 0.000 2.021 72 L HA -0.297 4.043 4.340 -0.000 0.000 0.215 72 L C 2.924 179.749 176.870 -0.075 0.000 1.074 72 L CA 1.678 56.478 54.840 -0.067 0.000 0.760 72 L CB -0.657 41.373 42.059 -0.048 0.000 0.889 72 L HN 0.387 nan 8.230 nan 0.000 0.433 73 R N -0.007 120.455 120.500 -0.063 0.000 2.094 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 73 R C 2.261 178.514 176.300 -0.078 0.000 1.137 73 R CA 1.773 57.837 56.100 -0.061 0.000 0.943 73 R CB -0.790 29.480 30.300 -0.050 0.000 0.850 73 R HN 0.418 nan 8.270 nan 0.000 0.433 74 A N 0.508 123.275 122.820 -0.089 0.000 2.067 74 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 74 A C 2.088 179.572 177.584 -0.166 0.000 1.158 74 A CA 0.917 52.887 52.037 -0.112 0.000 0.661 74 A CB -0.140 18.796 19.000 -0.107 0.000 0.801 74 A HN 0.197 nan 8.150 nan 0.000 0.452 75 L N -1.242 119.871 121.223 -0.182 0.000 2.590 75 L HA 0.189 4.529 4.340 -0.000 0.000 0.227 75 L C 1.878 178.626 176.870 -0.203 0.000 1.099 75 L CA -0.018 54.663 54.840 -0.266 0.000 0.872 75 L CB -0.055 41.823 42.059 -0.302 0.000 1.088 75 L HN 0.285 nan 8.230 nan 0.000 0.479 76 L N 0.522 121.666 121.223 -0.132 0.000 2.187 76 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 76 L C -0.444 176.369 176.870 -0.094 0.000 1.100 76 L CA 1.207 55.989 54.840 -0.096 0.000 0.765 76 L CB -1.311 40.706 42.059 -0.071 0.000 0.904 76 L HN 0.207 nan 8.230 nan 0.000 0.437 77 P HA -0.144 nan 4.420 nan 0.000 0.219 77 P C 1.905 179.152 177.300 -0.087 0.000 1.146 77 P CA 1.036 64.084 63.100 -0.087 0.000 0.808 77 P CB 0.106 31.752 31.700 -0.091 0.000 0.779 78 V N -0.277 119.561 119.914 -0.127 0.000 2.295 78 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 78 V C 2.349 178.417 176.094 -0.043 0.000 1.049 78 V CA 1.726 63.971 62.300 -0.093 0.000 1.024 78 V CB -1.240 30.491 31.823 -0.153 0.000 0.648 78 V HN 0.083 nan 8.190 nan 0.000 0.447 79 L N 0.372 121.564 121.223 -0.051 0.000 2.083 79 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 79 L C 2.033 178.880 176.870 -0.039 0.000 1.083 79 L CA 2.037 56.856 54.840 -0.034 0.000 0.752 79 L CB -0.985 41.052 42.059 -0.037 0.000 0.899 79 L HN 0.317 nan 8.230 nan 0.000 0.433 80 D N -0.112 120.259 120.400 -0.049 0.000 2.084 80 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 80 D C 1.792 178.058 176.300 -0.056 0.000 0.990 80 D CA 1.589 55.558 54.000 -0.052 0.000 0.826 80 D CB -0.266 40.503 40.800 -0.051 0.000 0.971 80 D HN 0.430 nan 8.370 nan 0.000 0.453 81 D N 0.445 120.820 120.400 -0.042 0.000 2.178 81 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 81 D C 2.382 178.663 176.300 -0.032 0.000 0.980 81 D CA 0.281 54.263 54.000 -0.030 0.000 0.842 81 D CB -0.154 40.648 40.800 0.003 0.000 0.948 81 D HN 0.234 nan 8.370 nan 0.000 0.472 82 L N 0.906 122.116 121.223 -0.021 0.000 2.083 82 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 82 L C 2.034 178.878 176.870 -0.044 0.000 1.083 82 L CA 1.022 55.853 54.840 -0.015 0.000 0.752 82 L CB -0.195 41.861 42.059 -0.004 0.000 0.899 82 L HN -0.080 nan 8.230 nan 0.000 0.433 83 D N -0.514 119.848 120.400 -0.063 0.000 2.123 83 D HA -0.161 4.479 4.640 -0.000 0.000 0.200 83 D C 2.213 178.422 176.300 -0.152 0.000 0.976 83 D CA 0.846 54.794 54.000 -0.086 0.000 0.831 83 D CB -0.109 40.644 40.800 -0.078 0.000 0.974 83 D HN 0.178 nan 8.370 nan 0.000 0.469 84 R N 0.722 121.107 120.500 -0.192 0.000 2.096 84 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 84 R C 2.161 178.159 176.300 -0.504 0.000 1.139 84 R CA 1.570 57.444 56.100 -0.378 0.000 0.952 84 R CB -0.146 29.976 30.300 -0.296 0.000 0.854 84 R HN 0.098 nan 8.270 nan 0.000 0.436 85 A N 0.662 123.355 122.820 -0.211 0.000 1.877 85 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 85 A C 1.981 179.542 177.584 -0.039 0.000 1.186 85 A CA 1.085 53.095 52.037 -0.045 0.000 0.620 85 A CB -0.515 18.508 19.000 0.039 0.000 0.822 85 A HN 0.276 nan 8.150 nan 0.000 0.443 86 L N 0.095 121.280 121.223 -0.063 0.000 2.261 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.216 86 L C 2.287 179.129 176.870 -0.046 0.000 1.114 86 L CA 1.892 56.711 54.840 -0.036 0.000 0.777 86 L CB -0.622 41.414 42.059 -0.038 0.000 0.910 86 L HN 0.521 nan 8.230 nan 0.000 0.440 87 E N -1.619 118.504 120.200 -0.128 0.000 2.086 87 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 87 E C 2.224 178.822 176.600 -0.003 0.000 0.975 87 E CA 0.776 57.106 56.400 -0.116 0.000 0.813 87 E CB -0.236 29.331 29.700 -0.222 0.000 0.768 87 E HN 0.432 nan 8.360 nan 0.000 0.457 88 F N 1.194 121.147 119.950 0.005 0.000 2.202 88 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 88 F C 2.441 178.244 175.800 0.006 0.000 1.082 88 F CA 0.408 58.412 58.000 0.005 0.000 1.313 88 F CB -0.029 38.975 39.000 0.007 0.000 1.024 88 F HN 0.081 nan 8.300 nan 0.000 0.495 89 A N -0.492 122.437 122.820 0.182 0.000 2.067 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 89 A C 1.849 179.474 177.584 0.068 0.000 1.156 89 A CA 1.231 53.331 52.037 0.105 0.000 0.683 89 A CB -0.440 18.606 19.000 0.075 0.000 0.808 89 A HN 0.285 nan 8.150 nan 0.000 0.455 90 E N 0.236 120.470 120.200 0.057 0.000 2.208 90 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 90 E C 1.748 178.375 176.600 0.044 0.000 0.988 90 E CA 1.336 57.758 56.400 0.036 0.000 0.828 90 E CB -0.216 29.495 29.700 0.019 0.000 0.763 90 E HN 0.486 nan 8.360 nan 0.000 0.478 91 A N -0.740 122.119 122.820 0.066 0.000 1.909 91 A HA 0.210 4.530 4.320 -0.000 0.000 0.209 91 A C 1.320 178.935 177.584 0.051 0.000 1.247 91 A CA 0.661 52.734 52.037 0.060 0.000 0.660 91 A CB 0.083 19.131 19.000 0.079 0.000 0.910 91 A HN 0.126 nan 8.150 nan 0.000 0.465 92 S N 0.051 115.789 115.700 0.063 0.000 2.406 92 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 92 S C -2.224 172.405 174.600 0.048 0.000 1.426 92 S CA -1.470 56.755 58.200 0.043 0.000 1.179 92 S CB 0.784 64.000 63.200 0.027 0.000 1.042 92 S HN 0.049 nan 8.310 nan 0.000 0.479 93 P HA -0.159 nan 4.420 nan 0.000 0.218 93 P C 0.917 178.238 177.300 0.034 0.000 1.150 93 P CA 1.240 64.363 63.100 0.038 0.000 0.841 93 P CB 0.205 31.922 31.700 0.027 0.000 0.784 94 E N -0.614 119.601 120.200 0.026 0.000 2.110 94 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 94 E C 2.092 178.706 176.600 0.022 0.000 0.988 94 E CA 1.721 58.133 56.400 0.020 0.000 0.804 94 E CB -0.982 28.725 29.700 0.011 0.000 0.745 94 E HN 0.361 nan 8.360 nan 0.000 0.458 95 S N 0.211 115.926 115.700 0.026 0.000 2.474 95 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 95 S C 1.962 176.597 174.600 0.057 0.000 0.997 95 S CA 0.510 58.725 58.200 0.025 0.000 0.949 95 S CB -0.308 62.897 63.200 0.008 0.000 0.766 95 S HN 0.198 nan 8.310 nan 0.000 0.517 96 I N 3.788 124.399 120.570 0.068 0.000 2.248 96 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 96 I C 2.501 178.655 176.117 0.061 0.000 1.107 96 I CA 1.724 63.069 61.300 0.074 0.000 1.373 96 I CB -0.387 37.647 38.000 0.056 0.000 1.055 96 I HN 0.492 nan 8.210 nan 0.000 0.418 97 R N -0.363 120.164 120.500 0.045 0.000 2.081 97 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 97 R C 2.197 178.523 176.300 0.044 0.000 1.131 97 R CA 1.602 57.725 56.100 0.039 0.000 0.960 97 R CB -0.981 29.337 30.300 0.029 0.000 0.856 97 R HN 0.323 nan 8.270 nan 0.000 0.436 98 Q N 0.756 120.580 119.800 0.040 0.000 2.124 98 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 98 Q C 2.132 178.168 176.000 0.059 0.000 0.977 98 Q CA 2.040 57.864 55.803 0.036 0.000 0.850 98 Q CB -0.490 28.255 28.738 0.011 0.000 0.901 98 Q HN 0.552 nan 8.270 nan 0.000 0.429 99 G N -0.893 107.960 108.800 0.088 0.000 2.404 99 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 99 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 99 G C 1.424 176.382 174.900 0.098 0.000 1.174 99 G CA 0.845 46.023 45.100 0.128 0.000 0.780 99 G HN 0.291 nan 8.290 nan 0.000 0.537 100 V N 0.701 120.661 119.914 0.078 0.000 2.332 100 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 100 V C 2.805 178.941 176.094 0.069 0.000 1.055 100 V CA 2.213 64.552 62.300 0.065 0.000 1.038 100 V CB -0.479 31.374 31.823 0.051 0.000 0.651 100 V HN 0.383 nan 8.190 nan 0.000 0.450 101 R N -0.107 120.433 120.500 0.068 0.000 2.091 101 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 101 R C 2.308 178.661 176.300 0.088 0.000 1.136 101 R CA 1.728 57.872 56.100 0.073 0.000 0.959 101 R CB -0.424 29.912 30.300 0.060 0.000 0.856 101 R HN 0.514 nan 8.270 nan 0.000 0.437 102 A N 1.005 123.875 122.820 0.083 0.000 1.877 102 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 102 A C 2.156 179.800 177.584 0.099 0.000 1.186 102 A CA 1.424 53.514 52.037 0.089 0.000 0.620 102 A CB -0.525 18.527 19.000 0.088 0.000 0.822 102 A HN 0.342 nan 8.150 nan 0.000 0.443 103 I N -1.095 119.532 120.570 0.094 0.000 2.208 103 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 103 I C 2.787 178.976 176.117 0.119 0.000 1.097 103 I CA 1.603 62.959 61.300 0.094 0.000 1.363 103 I CB -0.367 37.683 38.000 0.083 0.000 1.051 103 I HN 0.348 nan 8.210 nan 0.000 0.413 104 R N 0.868 121.431 120.500 0.104 0.000 2.073 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 104 R C 1.856 178.249 176.300 0.154 0.000 1.134 104 R CA 2.030 58.179 56.100 0.081 0.000 0.952 104 R CB -0.224 30.121 30.300 0.074 0.000 0.850 104 R HN 0.313 nan 8.270 nan 0.000 0.433 105 D N -0.770 119.761 120.400 0.218 0.000 2.144 105 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 105 D C 1.683 178.139 176.300 0.259 0.000 0.984 105 D CA 1.361 55.546 54.000 0.308 0.000 0.834 105 D CB -0.519 40.398 40.800 0.195 0.000 0.955 105 D HN 0.450 nan 8.370 nan 0.000 0.465 106 G N 0.130 109.030 108.800 0.166 0.000 2.459 106 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 106 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 106 G C 1.571 176.538 174.900 0.112 0.000 1.183 106 G CA 0.350 45.519 45.100 0.115 0.000 0.776 106 G HN 0.280 nan 8.290 nan 0.000 0.552 107 F N 0.276 120.181 119.950 -0.075 0.000 2.115 107 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 107 F C 2.386 178.060 175.800 -0.211 0.000 1.092 107 F CA 1.458 59.344 58.000 -0.189 0.000 1.245 107 F CB -0.079 38.735 39.000 -0.310 0.000 0.995 107 F HN 0.132 nan 8.300 nan 0.000 0.481 108 F N 0.300 120.410 119.950 0.267 0.000 2.075 108 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 108 F C 2.541 178.389 175.800 0.081 0.000 1.113 108 F CA 1.708 59.802 58.000 0.157 0.000 1.218 108 F CB -1.069 38.005 39.000 0.124 0.000 0.984 108 F HN -0.223 nan 8.300 nan 0.000 0.472 109 R N 0.286 120.936 120.500 0.250 0.000 2.094 109 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 109 R C 2.267 178.600 176.300 0.055 0.000 1.137 109 R CA 2.080 58.256 56.100 0.126 0.000 0.943 109 R CB -0.835 29.518 30.300 0.088 0.000 0.850 109 R HN 0.274 nan 8.270 nan 0.000 0.433 110 I N 0.875 121.442 120.570 -0.004 0.000 2.087 110 I HA -0.385 3.785 4.170 -0.000 0.000 0.240 110 I C 2.377 178.450 176.117 -0.074 0.000 1.054 110 I CA 1.598 62.845 61.300 -0.088 0.000 1.311 110 I CB -0.462 37.398 38.000 -0.234 0.000 1.024 110 I HN 0.219 nan 8.210 nan 0.000 0.402 111 L N 0.442 121.630 121.223 -0.058 0.000 2.043 111 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 111 L C 2.860 179.732 176.870 0.004 0.000 1.075 111 L CA 1.574 56.386 54.840 -0.046 0.000 0.752 111 L CB -0.747 41.280 42.059 -0.053 0.000 0.891 111 L HN 0.325 nan 8.230 nan 0.000 0.432 112 A N 0.188 123.041 122.820 0.054 0.000 1.908 112 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 112 A C 2.406 180.003 177.584 0.022 0.000 1.181 112 A CA 1.826 53.897 52.037 0.056 0.000 0.627 112 A CB -1.348 17.696 19.000 0.073 0.000 0.818 112 A HN 0.474 nan 8.150 nan 0.000 0.445 113 G N -0.289 108.514 108.800 0.005 0.000 2.469 113 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 113 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 113 G C 1.194 176.085 174.900 -0.015 0.000 1.136 113 G CA 1.249 46.344 45.100 -0.009 0.000 0.759 113 G HN 0.453 nan 8.290 nan 0.000 0.562 114 L N 0.686 121.895 121.223 -0.023 0.000 2.591 114 L HA 0.377 4.717 4.340 -0.000 0.000 0.228 114 L C 1.832 178.699 176.870 -0.006 0.000 1.133 114 L CA 0.765 55.591 54.840 -0.023 0.000 0.880 114 L CB -0.048 41.987 42.059 -0.040 0.000 1.033 114 L HN 0.304 nan 8.230 nan 0.000 0.450 115 G N 0.431 109.234 108.800 0.005 0.000 2.182 115 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 115 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 115 G C 0.121 175.039 174.900 0.030 0.000 1.042 115 G CA 0.184 45.295 45.100 0.017 0.000 0.775 115 G HN 0.362 nan 8.290 nan 0.000 0.501 116 V N -3.012 116.925 119.914 0.037 0.000 2.459 116 V HA 0.910 5.030 4.120 -0.000 0.000 0.295 116 V C -0.068 176.101 176.094 0.124 0.000 1.029 116 V CA -1.067 61.275 62.300 0.069 0.000 0.874 116 V CB 1.996 33.841 31.823 0.036 0.000 0.985 116 V HN 0.300 nan 8.190 nan 0.000 0.438 117 E N 2.350 122.642 120.200 0.153 0.000 2.281 117 E HA 0.427 4.777 4.350 -0.000 0.000 0.262 117 E C -1.005 175.755 176.600 0.267 0.000 0.933 117 E CA -0.834 55.667 56.400 0.168 0.000 0.809 117 E CB 2.466 32.195 29.700 0.048 0.000 1.242 117 E HN 0.921 nan 8.360 nan 0.000 0.418 118 E N 1.428 121.757 120.200 0.215 0.000 2.289 118 E HA 0.162 4.512 4.350 -0.000 0.000 0.278 118 E C -0.407 176.091 176.600 -0.170 0.000 1.032 118 E CA -0.628 55.771 56.400 -0.002 0.000 0.854 118 E CB 1.007 30.695 29.700 -0.020 0.000 1.046 118 E HN 0.311 nan 8.360 nan 0.000 0.409 119 V N 3.035 122.773 119.914 -0.293 0.000 2.843 119 V HA 0.254 4.374 4.120 -0.000 0.000 0.305 119 V C -2.039 173.944 176.094 -0.186 0.000 1.065 119 V CA -1.576 60.493 62.300 -0.385 0.000 1.116 119 V CB 0.172 31.760 31.823 -0.391 0.000 0.968 119 V HN 0.689 nan 8.190 nan 0.000 0.487 120 P HA 0.140 nan 4.420 nan 0.000 0.263 120 P C 0.294 177.637 177.300 0.072 0.000 1.168 120 P CA 0.842 63.948 63.100 0.010 0.000 0.759 120 P CB 0.397 32.139 31.700 0.070 0.000 0.782 121 G N 1.919 110.695 108.800 -0.040 0.000 3.175 121 G HA2 0.245 4.205 3.960 -0.000 0.000 0.153 121 G HA3 0.245 4.205 3.960 -0.000 0.000 0.153 121 G C -0.549 174.277 174.900 -0.123 0.000 1.216 121 G CA -0.544 44.489 45.100 -0.112 0.000 0.943 121 G HN 0.570 nan 8.290 nan 0.000 0.611 122 E N -0.206 119.916 120.200 -0.130 0.000 2.829 122 E HA 0.239 4.589 4.350 -0.000 0.000 0.264 122 E C 1.397 177.952 176.600 -0.075 0.000 0.922 122 E CA 1.467 57.799 56.400 -0.113 0.000 0.960 122 E CB -0.189 29.451 29.700 -0.100 0.000 0.918 122 E HN 1.253 nan 8.360 nan 0.000 0.497 123 G N 3.564 112.327 108.800 -0.062 0.000 2.363 123 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.238 123 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.238 123 G C 0.018 174.909 174.900 -0.014 0.000 1.062 123 G CA 0.301 45.381 45.100 -0.034 0.000 0.629 123 G HN 0.585 nan 8.290 nan 0.000 0.514 124 E N 1.233 121.425 120.200 -0.013 0.000 2.390 124 E HA 0.581 4.931 4.350 -0.000 0.000 0.261 124 E C 0.885 177.525 176.600 0.065 0.000 1.076 124 E CA 0.331 56.749 56.400 0.029 0.000 0.905 124 E CB 0.819 30.548 29.700 0.048 0.000 0.984 124 E HN 0.950 nan 8.360 nan 0.000 0.427 125 A N 2.458 125.336 122.820 0.097 0.000 2.498 125 A HA 0.067 4.387 4.320 -0.000 0.000 0.239 125 A C -0.057 177.665 177.584 0.229 0.000 1.068 125 A CA -0.213 51.905 52.037 0.136 0.000 0.766 125 A CB -0.276 18.787 19.000 0.106 0.000 1.003 125 A HN 0.537 nan 8.150 nan 0.000 0.497 126 F N 2.277 122.307 119.950 0.134 0.000 2.572 126 F HA 0.356 4.883 4.527 -0.000 0.000 0.370 126 F C 0.142 176.071 175.800 0.216 0.000 1.103 126 F CA 0.613 58.768 58.000 0.258 0.000 1.286 126 F CB 0.537 39.609 39.000 0.120 0.000 1.105 126 F HN 0.585 nan 8.300 nan 0.000 0.583 127 D N 7.917 127.872 120.400 -0.741 0.000 2.763 127 D HA 0.244 4.884 4.640 -0.000 0.000 0.235 127 D C -2.233 173.429 176.300 -1.064 0.000 1.334 127 D CA -2.084 51.491 54.000 -0.708 0.000 0.950 127 D CB 2.236 42.729 40.800 -0.512 0.000 1.433 127 D HN 0.231 nan 8.370 nan 0.000 0.580 128 P HA -0.100 nan 4.420 nan 0.000 0.225 128 P C 1.261 178.356 177.300 -0.341 0.000 1.148 128 P CA 0.386 63.290 63.100 -0.327 0.000 0.779 128 P CB 0.559 32.282 31.700 0.037 0.000 0.780 129 R N -0.716 119.462 120.500 -0.537 0.000 2.115 129 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 129 R C 1.672 177.629 176.300 -0.572 0.000 1.111 129 R CA 1.597 57.321 56.100 -0.628 0.000 0.976 129 R CB -0.329 29.387 30.300 -0.974 0.000 0.870 129 R HN 0.257 nan 8.270 nan 0.000 0.445 130 Y N -2.964 117.095 120.300 -0.401 0.000 2.585 130 Y HA 0.239 4.789 4.550 -0.000 0.000 0.272 130 Y C 0.265 176.000 175.900 -0.274 0.000 1.119 130 Y CA -0.750 57.128 58.100 -0.370 0.000 1.255 130 Y CB 0.487 38.644 38.460 -0.505 0.000 1.284 130 Y HN 0.034 nan 8.280 nan 0.000 0.499 131 H N 1.172 120.147 119.070 -0.158 0.000 2.483 131 H HA 0.295 4.851 4.556 -0.000 0.000 0.338 131 H C -0.564 174.764 175.328 -0.001 0.000 1.152 131 H CA -0.805 55.148 56.048 -0.159 0.000 1.264 131 H CB 1.616 31.133 29.762 -0.407 0.000 1.510 131 H HN 0.051 nan 8.280 nan 0.000 0.530 132 E N 2.027 122.383 120.200 0.260 0.000 2.346 132 E HA 0.427 4.777 4.350 -0.000 0.000 0.239 132 E C -1.158 175.608 176.600 0.276 0.000 0.943 132 E CA -0.995 55.553 56.400 0.247 0.000 0.751 132 E CB 0.527 30.322 29.700 0.159 0.000 1.241 132 E HN 0.756 nan 8.360 nan 0.000 0.423 133 A N 3.308 126.347 122.820 0.366 0.000 2.454 133 A HA 0.247 4.567 4.320 -0.000 0.000 0.260 133 A C 0.927 178.586 177.584 0.125 0.000 1.106 133 A CA -0.138 52.023 52.037 0.206 0.000 0.780 133 A CB 0.425 19.438 19.000 0.020 0.000 1.044 133 A HN 0.700 nan 8.150 nan 0.000 0.498 134 V N 0.633 120.630 119.914 0.140 0.000 3.605 134 V HA 0.643 4.763 4.120 -0.000 0.000 0.284 134 V C 0.725 176.883 176.094 0.107 0.000 1.386 134 V CA 0.712 63.089 62.300 0.128 0.000 1.053 134 V CB -0.700 31.225 31.823 0.170 0.000 0.857 134 V HN 1.555 nan 8.190 nan 0.000 0.436 135 G N -0.156 108.709 108.800 0.108 0.000 2.341 135 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 135 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 135 G C -1.873 173.062 174.900 0.057 0.000 1.274 135 G CA -0.750 44.398 45.100 0.081 0.000 0.853 135 G HN 0.201 nan 8.290 nan 0.000 0.493 136 L N -0.701 120.550 121.223 0.047 0.000 2.303 136 L HA 0.938 5.278 4.340 -0.000 0.000 0.266 136 L C -0.871 176.024 176.870 0.042 0.000 1.011 136 L CA -1.053 53.800 54.840 0.022 0.000 0.818 136 L CB 1.968 44.028 42.059 0.001 0.000 1.326 136 L HN 0.478 nan 8.230 nan 0.000 0.435 137 L N 0.957 122.190 121.223 0.017 0.000 2.731 137 L HA 0.430 4.770 4.340 -0.000 0.000 0.256 137 L C -2.601 174.269 176.870 -0.001 0.000 0.947 137 L CA -1.129 53.724 54.840 0.023 0.000 0.914 137 L CB 2.072 44.153 42.059 0.035 0.000 1.470 137 L HN 0.215 nan 8.230 nan 0.000 0.421 138 P HA 0.409 nan 4.420 nan 0.000 0.264 138 P C -0.388 176.903 177.300 -0.015 0.000 1.173 138 P CA 0.803 63.900 63.100 -0.005 0.000 0.761 138 P CB 0.378 32.078 31.700 -0.000 0.000 0.794 139 G N 1.133 109.924 108.800 -0.015 0.000 2.317 139 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.445 139 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.445 139 G C -1.313 173.577 174.900 -0.015 0.000 1.486 139 G CA -0.942 44.146 45.100 -0.019 0.000 0.991 139 G HN 0.455 nan 8.290 nan 0.000 0.660 140 E N 2.012 122.204 120.200 -0.012 0.000 2.900 140 E HA 0.034 4.384 4.350 -0.000 0.000 0.259 140 E C -1.733 174.864 176.600 -0.005 0.000 0.918 140 E CA -0.079 56.317 56.400 -0.006 0.000 0.960 140 E CB 0.578 30.277 29.700 -0.002 0.000 0.908 140 E HN 0.345 nan 8.360 nan 0.000 0.511 141 P HA -0.095 nan 4.420 nan 0.000 0.266 141 P C 0.674 177.975 177.300 0.002 0.000 1.195 141 P CA 0.592 63.688 63.100 -0.008 0.000 0.768 141 P CB 0.794 32.488 31.700 -0.009 0.000 0.838 142 G N 1.639 110.436 108.800 -0.006 0.000 2.168 142 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 142 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 142 G C 0.139 175.089 174.900 0.084 0.000 0.977 142 G CA 0.234 45.346 45.100 0.019 0.000 0.659 142 G HN 0.616 nan 8.290 nan 0.000 0.533 143 K N -0.266 120.167 120.400 0.055 0.000 2.221 143 K HA 0.610 4.930 4.320 -0.000 0.000 0.243 143 K C 0.222 176.840 176.600 0.031 0.000 0.968 143 K CA -0.981 55.344 56.287 0.064 0.000 0.846 143 K CB 2.570 35.086 32.500 0.027 0.000 1.141 143 K HN -0.001 nan 8.250 nan 0.000 0.434 144 V N 2.116 122.026 119.914 -0.007 0.000 2.529 144 V HA -0.031 4.089 4.120 -0.000 0.000 0.292 144 V C 1.064 177.092 176.094 -0.110 0.000 1.028 144 V CA 0.653 62.888 62.300 -0.108 0.000 1.074 144 V CB 0.788 32.459 31.823 -0.254 0.000 0.958 144 V HN 1.007 nan 8.190 nan 0.000 0.481 145 A N 5.368 128.109 122.820 -0.132 0.000 2.014 145 A HA 0.332 4.652 4.320 -0.000 0.000 0.210 145 A C 0.794 178.274 177.584 -0.173 0.000 1.188 145 A CA 0.586 52.549 52.037 -0.122 0.000 0.731 145 A CB 0.329 19.273 19.000 -0.093 0.000 0.858 145 A HN 0.573 nan 8.150 nan 0.000 0.464 146 K N -0.641 119.584 120.400 -0.291 0.000 2.557 146 K HA 0.473 4.793 4.320 -0.000 0.000 0.261 146 K C -1.836 174.440 176.600 -0.540 0.000 0.932 146 K CA -0.375 55.687 56.287 -0.376 0.000 0.829 146 K CB 1.929 34.169 32.500 -0.432 0.000 1.358 146 K HN -0.090 nan 8.250 nan 0.000 0.430 147 V N 4.301 123.988 119.914 -0.379 0.000 2.350 147 V HA 0.274 4.394 4.120 -0.000 0.000 0.276 147 V C 0.578 176.547 176.094 -0.209 0.000 1.028 147 V CA -0.310 61.803 62.300 -0.311 0.000 0.860 147 V CB 0.539 32.255 31.823 -0.178 0.000 0.990 147 V HN 0.615 nan 8.190 nan 0.000 0.453 148 F N 1.932 121.868 119.950 -0.023 0.000 2.569 148 F HA 0.218 4.745 4.527 0.000 0.000 0.295 148 F C 1.144 176.938 175.800 -0.010 0.000 1.115 148 F CA 0.355 58.348 58.000 -0.012 0.000 1.450 148 F CB 0.154 39.152 39.000 -0.003 0.000 1.107 148 F HN 0.475 nan 8.300 nan 0.000 0.563 149 Q N 0.164 120.047 119.800 0.138 0.000 2.281 149 Q HA 0.340 4.680 4.340 -0.000 0.000 0.263 149 Q C -0.811 175.183 176.000 -0.010 0.000 0.989 149 Q CA -0.708 55.139 55.803 0.073 0.000 0.852 149 Q CB 1.573 30.363 28.738 0.087 0.000 1.337 149 Q HN 0.085 nan 8.270 nan 0.000 0.418 150 R N 1.049 121.518 120.500 -0.052 0.000 2.679 150 R HA 0.417 4.757 4.340 -0.000 0.000 0.268 150 R C 0.183 176.262 176.300 -0.367 0.000 1.044 150 R CA 0.694 56.652 56.100 -0.238 0.000 1.105 150 R CB 0.607 30.751 30.300 -0.260 0.000 0.989 150 R HN 0.631 nan 8.270 nan 0.000 0.447 151 G N 1.971 110.454 108.800 -0.527 0.000 2.495 151 G HA2 0.625 4.585 3.960 -0.000 0.000 0.318 151 G HA3 0.625 4.585 3.960 -0.000 0.000 0.318 151 G C -1.239 173.278 174.900 -0.637 0.000 1.257 151 G CA -0.530 44.343 45.100 -0.377 0.000 0.962 151 G HN 0.340 nan 8.290 nan 0.000 0.483 152 F N 0.186 120.151 119.950 0.026 0.000 2.563 152 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 152 F C 0.533 176.329 175.800 -0.007 0.000 1.076 152 F CA -1.030 56.975 58.000 0.008 0.000 0.921 152 F CB 2.658 41.685 39.000 0.046 0.000 1.209 152 F HN 0.559 nan 8.300 nan 0.000 0.462 153 R N 1.953 122.542 120.500 0.149 0.000 2.686 153 R HA 0.727 5.067 4.340 -0.000 0.000 0.283 153 R C -1.595 174.757 176.300 0.086 0.000 0.978 153 R CA -0.963 55.185 56.100 0.080 0.000 0.897 153 R CB 2.225 32.505 30.300 -0.034 0.000 1.192 153 R HN 0.848 nan 8.270 nan 0.000 0.457 154 M N 4.187 123.833 119.600 0.077 0.000 2.208 154 M HA 0.253 4.733 4.480 -0.000 0.000 0.352 154 M C 0.536 176.864 176.300 0.048 0.000 1.137 154 M CA 0.801 56.135 55.300 0.057 0.000 1.091 154 M CB 0.729 33.358 32.600 0.048 0.000 1.309 154 M HN 1.094 nan 8.290 nan 0.000 0.408 155 G N 3.088 111.912 108.800 0.040 0.000 2.815 155 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.326 155 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.326 155 G C 0.726 175.660 174.900 0.057 0.000 1.191 155 G CA 0.581 45.704 45.100 0.038 0.000 0.965 155 G HN 0.614 nan 8.290 nan 0.000 0.564 156 E N 1.422 121.656 120.200 0.056 0.000 2.075 156 E HA 0.349 4.699 4.350 -0.000 0.000 0.190 156 E C 1.984 178.631 176.600 0.079 0.000 0.969 156 E CA 0.818 57.258 56.400 0.066 0.000 0.815 156 E CB -0.470 29.256 29.700 0.043 0.000 0.776 156 E HN 0.902 nan 8.360 nan 0.000 0.457 157 A N 1.289 124.147 122.820 0.064 0.000 2.406 157 A HA 0.266 4.586 4.320 -0.000 0.000 0.243 157 A C -0.141 177.498 177.584 0.091 0.000 1.082 157 A CA -0.193 51.883 52.037 0.066 0.000 0.786 157 A CB 0.191 19.220 19.000 0.050 0.000 1.029 157 A HN 0.185 nan 8.150 nan 0.000 0.495 158 L N 2.898 124.177 121.223 0.092 0.000 2.276 158 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 158 L C 0.722 177.654 176.870 0.103 0.000 1.024 158 L CA -0.226 54.683 54.840 0.114 0.000 0.826 158 L CB 1.501 43.632 42.059 0.118 0.000 1.211 158 L HN 0.500 nan 8.230 nan 0.000 0.422 159 V N 4.219 124.208 119.914 0.124 0.000 2.295 159 V HA -0.055 4.065 4.120 -0.000 0.000 0.246 159 V C 0.872 177.043 176.094 0.129 0.000 1.049 159 V CA 1.793 64.169 62.300 0.126 0.000 1.024 159 V CB -0.802 31.121 31.823 0.167 0.000 0.648 159 V HN 0.928 nan 8.190 nan 0.000 0.447 160 R N 0.248 120.838 120.500 0.150 0.000 2.728 160 R HA 0.310 4.650 4.340 -0.000 0.000 0.259 160 R C -3.449 172.912 176.300 0.102 0.000 1.057 160 R CA -1.215 54.959 56.100 0.123 0.000 0.908 160 R CB 1.940 32.322 30.300 0.136 0.000 1.259 160 R HN 0.015 nan 8.270 nan 0.000 0.472 161 P HA 0.240 nan 4.420 nan 0.000 0.281 161 P C -0.786 176.552 177.300 0.063 0.000 1.249 161 P CA -0.415 62.734 63.100 0.081 0.000 0.810 161 P CB 1.661 33.413 31.700 0.086 0.000 1.008 162 A N 3.483 126.345 122.820 0.069 0.000 2.362 162 A HA 0.275 4.595 4.320 -0.000 0.000 0.276 162 A C 0.484 178.111 177.584 0.072 0.000 1.153 162 A CA -0.506 51.549 52.037 0.031 0.000 0.813 162 A CB -0.282 18.719 19.000 0.001 0.000 1.081 162 A HN 0.477 nan 8.150 nan 0.000 0.507 163 R N 1.700 122.248 120.500 0.081 0.000 2.296 163 R HA 0.402 4.742 4.340 -0.000 0.000 0.323 163 R C -0.518 175.839 176.300 0.093 0.000 1.067 163 R CA 0.222 56.403 56.100 0.135 0.000 0.946 163 R CB 0.665 31.072 30.300 0.178 0.000 0.991 163 R HN 0.568 nan 8.270 nan 0.000 0.448 164 V N 2.427 122.373 119.914 0.053 0.000 3.102 164 V HA 0.827 4.947 4.120 -0.000 0.000 0.312 164 V C -1.294 174.729 176.094 -0.118 0.000 1.135 164 V CA -0.675 61.535 62.300 -0.151 0.000 1.022 164 V CB 2.262 33.976 31.823 -0.182 0.000 1.056 164 V HN 0.829 nan 8.190 nan 0.000 0.436 165 A N 3.712 126.330 122.820 -0.337 0.000 2.303 165 A HA 0.805 5.125 4.320 -0.000 0.000 0.320 165 A C -0.851 176.661 177.584 -0.120 0.000 1.192 165 A CA -0.484 51.461 52.037 -0.153 0.000 0.821 165 A CB 1.392 20.270 19.000 -0.203 0.000 1.188 165 A HN 0.932 nan 8.150 nan 0.000 0.492 166 V N 1.824 121.707 119.914 -0.052 0.000 2.644 166 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 166 V C 1.292 177.358 176.094 -0.046 0.000 1.053 166 V CA -0.080 62.191 62.300 -0.049 0.000 0.987 166 V CB 1.584 33.353 31.823 -0.089 0.000 1.006 166 V HN 1.108 nan 8.190 nan 0.000 0.472 167 G N 2.454 111.232 108.800 -0.037 0.000 2.491 167 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 167 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 167 G C -0.056 174.828 174.900 -0.027 0.000 1.266 167 G CA -0.400 44.683 45.100 -0.029 0.000 0.844 167 G HN 0.849 nan 8.290 nan 0.000 0.571 168 E N 1.698 121.887 120.200 -0.020 0.000 2.200 168 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 168 E C 0.031 176.622 176.600 -0.015 0.000 1.015 168 E CA -0.559 55.830 56.400 -0.018 0.000 0.819 168 E CB 1.949 31.642 29.700 -0.012 0.000 1.081 168 E HN 0.603 nan 8.360 nan 0.000 0.397 169 E N 1.965 122.155 120.200 -0.017 0.000 2.435 169 E HA 0.231 4.581 4.350 -0.000 0.000 0.254 169 E C -0.064 176.531 176.600 -0.010 0.000 1.289 169 E CA 0.749 57.141 56.400 -0.013 0.000 0.983 169 E CB 0.422 30.113 29.700 -0.014 0.000 1.010 169 E HN 0.765 nan 8.360 nan 0.000 0.509 170 K N 0.000 120.395 120.400 -0.008 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 170 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543