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 3d9w_1_C DATA FIRST_RESID 5 DATA SEQUENCE DDPAYHWNGA ELDLDAYLAR IGFAGERAPT LATLRELVYR HTTAIPFENL DATA SEQUENCE EAVLGRPVRL DLATLQDKLV HSRRGGYCYE NAGLFAAALE RLGFGVTGHT DATA SEQUENCE GRVTMGAGGL RPATHALLRV TTADDDRVWM CDVGFGRGPL RPYELRPQPD DATA SEQUENCE EFTLGDWRFR LERRTGELGT DLWVLHQFGR DGWVDRYTFT TAPQYRIDFE DATA SEQUENCE VGNHFVSTSP RSPFTTRPFL QRFHSDRHHV LDGLTLITER PDGSADIRAL DATA SEQUENCE TPGELPEVIN ELFDIELPGP DLDALTTGSW LE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.335 176.300 0.059 0.000 2.045 5 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 5 D CB 0.000 40.864 40.800 0.107 0.000 0.688 6 D N 1.105 121.552 120.400 0.077 0.000 2.387 6 D HA 0.306 4.945 4.640 -0.001 0.000 0.251 6 D C -1.779 174.638 176.300 0.194 0.000 1.141 6 D CA -1.337 52.723 54.000 0.100 0.000 0.987 6 D CB 0.906 41.746 40.800 0.067 0.000 1.116 6 D HN -0.039 nan 8.370 nan 0.000 0.491 7 P HA -0.207 nan 4.420 nan 0.000 0.218 7 P C 1.306 178.600 177.300 -0.009 0.000 1.154 7 P CA 2.913 66.043 63.100 0.051 0.000 0.872 7 P CB -0.123 31.572 31.700 -0.008 0.000 0.790 8 A N -1.525 121.249 122.820 -0.076 0.000 1.927 8 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 8 A C 1.589 178.866 177.584 -0.513 0.000 1.185 8 A CA 1.688 53.551 52.037 -0.291 0.000 0.639 8 A CB -1.961 16.824 19.000 -0.359 0.000 0.820 8 A HN 0.245 nan 8.150 nan 0.000 0.451 9 Y N -0.374 119.666 120.300 -0.433 0.000 2.465 9 Y HA 0.149 4.698 4.550 -0.001 0.000 0.311 9 Y C 1.231 176.611 175.900 -0.865 0.000 1.204 9 Y CA 0.092 57.805 58.100 -0.645 0.000 1.272 9 Y CB -0.248 37.851 38.460 -0.602 0.000 1.083 9 Y HN 0.406 nan 8.280 nan 0.000 0.508 10 H N -3.377 115.446 119.070 -0.411 0.000 3.747 10 H HA 0.171 4.726 4.556 -0.001 0.000 0.343 10 H C -0.638 174.062 175.328 -1.047 0.000 1.692 10 H CA -1.016 54.663 56.048 -0.616 0.000 1.262 10 H CB 0.359 30.016 29.762 -0.175 0.000 1.557 10 H HN 0.173 nan 8.280 nan 0.000 0.722 11 W N 0.062 121.464 121.300 0.171 0.000 2.599 11 W HA 0.310 4.970 4.660 -0.000 0.000 0.396 11 W C -0.120 176.421 176.519 0.037 0.000 0.944 11 W CA -0.331 57.055 57.345 0.068 0.000 2.042 11 W CB -0.125 29.358 29.460 0.038 0.000 1.184 11 W HN 0.572 nan 8.180 nan 0.000 0.604 12 N N -0.087 118.690 118.700 0.129 0.000 2.725 12 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 12 N C 1.520 177.078 175.510 0.080 0.000 1.103 12 N CA 0.126 53.225 53.050 0.081 0.000 0.707 12 N CB -0.993 37.536 38.487 0.070 0.000 1.043 12 N HN 0.451 nan 8.380 nan 0.000 0.553 13 G N 1.189 110.046 108.800 0.095 0.000 2.631 13 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.219 13 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.219 13 G C 1.595 176.514 174.900 0.031 0.000 1.214 13 G CA 1.585 46.720 45.100 0.059 0.000 0.785 13 G HN 0.614 nan 8.290 nan 0.000 0.596 14 A N 0.575 123.408 122.820 0.022 0.000 2.054 14 A HA -0.139 4.181 4.320 -0.001 0.000 0.223 14 A C 2.053 179.650 177.584 0.022 0.000 1.169 14 A CA 2.059 54.106 52.037 0.016 0.000 0.655 14 A CB -0.394 18.610 19.000 0.007 0.000 0.812 14 A HN 0.585 nan 8.150 nan 0.000 0.462 15 E N -1.535 118.680 120.200 0.025 0.000 2.476 15 E HA 0.161 4.511 4.350 -0.001 0.000 0.191 15 E C -0.435 176.182 176.600 0.029 0.000 1.064 15 E CA -0.356 56.061 56.400 0.028 0.000 0.866 15 E CB -0.006 29.711 29.700 0.028 0.000 0.952 15 E HN 0.479 nan 8.360 nan 0.000 0.492 16 L N 1.443 122.681 121.223 0.024 0.000 2.307 16 L HA 0.212 4.552 4.340 -0.001 0.000 0.284 16 L C -0.396 176.503 176.870 0.049 0.000 1.023 16 L CA -0.522 54.329 54.840 0.019 0.000 0.810 16 L CB 1.496 43.541 42.059 -0.024 0.000 1.231 16 L HN -0.248 nan 8.230 nan 0.000 0.423 17 D N 4.279 124.726 120.400 0.078 0.000 2.608 17 D HA -0.022 4.617 4.640 -0.001 0.000 0.224 17 D C 1.336 177.716 176.300 0.133 0.000 1.123 17 D CA -0.158 53.908 54.000 0.110 0.000 1.030 17 D CB 0.147 41.042 40.800 0.158 0.000 1.093 17 D HN 0.616 nan 8.370 nan 0.000 0.497 18 L N 2.889 124.179 121.223 0.112 0.000 2.085 18 L HA -0.270 4.069 4.340 -0.001 0.000 0.218 18 L C 1.254 178.230 176.870 0.176 0.000 1.080 18 L CA 2.036 56.962 54.840 0.144 0.000 0.776 18 L CB -0.343 41.776 42.059 0.100 0.000 0.891 18 L HN 0.207 nan 8.230 nan 0.000 0.437 19 D N -0.492 119.992 120.400 0.140 0.000 2.097 19 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 19 D C 2.223 178.606 176.300 0.139 0.000 0.989 19 D CA 1.597 55.675 54.000 0.130 0.000 0.827 19 D CB -0.361 40.499 40.800 0.101 0.000 0.966 19 D HN 0.511 nan 8.370 nan 0.000 0.456 20 A N -0.221 122.698 122.820 0.165 0.000 1.972 20 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 20 A C 2.122 179.810 177.584 0.174 0.000 1.169 20 A CA 1.184 53.333 52.037 0.187 0.000 0.635 20 A CB -0.842 18.335 19.000 0.295 0.000 0.810 20 A HN 0.340 nan 8.150 nan 0.000 0.446 21 Y N 0.604 120.949 120.300 0.074 0.000 2.130 21 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 21 Y C 1.997 177.954 175.900 0.095 0.000 1.124 21 Y CA 1.603 59.739 58.100 0.060 0.000 1.118 21 Y CB -0.592 37.887 38.460 0.032 0.000 0.994 21 Y HN 0.189 nan 8.280 nan 0.000 0.497 22 L N 0.031 121.201 121.223 -0.088 0.000 2.013 22 L HA -0.309 4.030 4.340 -0.001 0.000 0.212 22 L C 2.761 179.621 176.870 -0.016 0.000 1.073 22 L CA 1.558 56.354 54.840 -0.072 0.000 0.753 22 L CB -1.395 40.784 42.059 0.201 0.000 0.890 22 L HN 0.393 nan 8.230 nan 0.000 0.432 23 A N 0.536 123.375 122.820 0.032 0.000 1.865 23 A HA -0.289 4.030 4.320 -0.001 0.000 0.217 23 A C 2.323 179.911 177.584 0.007 0.000 1.191 23 A CA 2.117 54.177 52.037 0.038 0.000 0.623 23 A CB -0.608 18.427 19.000 0.059 0.000 0.826 23 A HN 0.380 nan 8.150 nan 0.000 0.444 24 R N 1.121 121.616 120.500 -0.008 0.000 2.119 24 R HA -0.169 4.171 4.340 -0.001 0.000 0.246 24 R C 1.730 177.997 176.300 -0.056 0.000 1.146 24 R CA 2.419 58.511 56.100 -0.014 0.000 0.962 24 R CB -1.016 29.289 30.300 0.008 0.000 0.863 24 R HN 0.758 nan 8.270 nan 0.000 0.442 25 I N -3.763 116.722 120.570 -0.141 0.000 3.578 25 I HA 0.409 4.579 4.170 -0.001 0.000 0.295 25 I C 1.099 177.212 176.117 -0.006 0.000 1.280 25 I CA 0.649 61.887 61.300 -0.103 0.000 1.347 25 I CB 0.152 38.046 38.000 -0.176 0.000 1.051 25 I HN 0.315 nan 8.210 nan 0.000 0.460 26 G N 1.502 110.314 108.800 0.020 0.000 2.157 26 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.239 26 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.239 26 G C 0.075 175.048 174.900 0.122 0.000 0.982 26 G CA 0.066 45.205 45.100 0.065 0.000 0.650 26 G HN 0.485 nan 8.290 nan 0.000 0.527 27 F N 1.361 121.305 119.950 -0.010 0.000 2.538 27 F HA 0.491 5.018 4.527 -0.000 0.000 0.371 27 F C 0.948 176.764 175.800 0.025 0.000 1.087 27 F CA 0.570 58.585 58.000 0.024 0.000 1.250 27 F CB 1.153 40.157 39.000 0.006 0.000 1.110 27 F HN 0.339 nan 8.300 nan 0.000 0.570 28 A N 4.811 127.206 122.820 -0.708 0.000 2.628 28 A HA 0.440 4.759 4.320 -0.001 0.000 0.267 28 A C 0.887 177.991 177.584 -0.801 0.000 1.159 28 A CA 0.246 51.945 52.037 -0.563 0.000 0.972 28 A CB -0.833 18.019 19.000 -0.247 0.000 1.211 28 A HN 0.949 nan 8.150 nan 0.000 0.576 29 G N -0.187 107.650 108.800 -1.605 0.000 2.683 29 G HA2 0.330 4.290 3.960 -0.001 0.000 0.260 29 G HA3 0.330 4.290 3.960 -0.001 0.000 0.260 29 G C -0.001 174.668 174.900 -0.385 0.000 1.238 29 G CA -0.280 44.292 45.100 -0.880 0.000 0.934 29 G HN 0.413 nan 8.290 nan 0.000 0.534 30 E N -0.112 120.078 120.200 -0.016 0.000 2.417 30 E HA 0.003 4.352 4.350 -0.001 0.000 0.261 30 E C 0.194 176.941 176.600 0.244 0.000 1.000 30 E CA -0.161 56.289 56.400 0.084 0.000 0.919 30 E CB 0.294 30.035 29.700 0.067 0.000 0.955 30 E HN 0.290 nan 8.360 nan 0.000 0.455 31 R N 3.131 123.752 120.500 0.201 0.000 4.154 31 R HA 0.217 4.556 4.340 -0.001 0.000 0.186 31 R C -0.501 175.839 176.300 0.066 0.000 1.750 31 R CA -0.007 56.217 56.100 0.206 0.000 1.431 31 R CB 0.018 30.416 30.300 0.163 0.000 1.383 31 R HN 0.350 nan 8.270 nan 0.000 0.788 32 A N 1.929 124.768 122.820 0.032 0.000 2.587 32 A HA 0.495 4.814 4.320 -0.001 0.000 0.293 32 A C -2.521 174.877 177.584 -0.309 0.000 1.087 32 A CA -1.551 50.421 52.037 -0.109 0.000 0.692 32 A CB 1.603 20.571 19.000 -0.053 0.000 1.291 32 A HN 0.163 nan 8.150 nan 0.000 0.407 33 P HA 0.099 nan 4.420 nan 0.000 0.232 33 P C 0.156 177.270 177.300 -0.311 0.000 1.738 33 P CA 0.504 62.948 63.100 -1.094 0.000 0.948 33 P CB -0.821 30.380 31.700 -0.832 0.000 1.943 34 T N -2.727 111.815 114.554 -0.020 0.000 2.944 34 T HA 0.291 4.641 4.350 -0.001 0.000 0.284 34 T C 1.163 176.010 174.700 0.245 0.000 1.010 34 T CA -0.924 61.251 62.100 0.124 0.000 1.025 34 T CB 1.381 70.299 68.868 0.084 0.000 1.079 34 T HN -0.013 nan 8.240 nan 0.000 0.516 35 L N 1.365 122.668 121.223 0.133 0.000 1.994 35 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 35 L C 2.979 179.834 176.870 -0.025 0.000 1.071 35 L CA 1.875 56.714 54.840 -0.000 0.000 0.745 35 L CB -1.028 40.992 42.059 -0.065 0.000 0.892 35 L HN 0.992 nan 8.230 nan 0.000 0.431 36 A N -1.016 121.818 122.820 0.024 0.000 2.032 36 A HA -0.233 4.086 4.320 -0.001 0.000 0.221 36 A C 2.156 179.810 177.584 0.116 0.000 1.165 36 A CA 2.375 54.434 52.037 0.038 0.000 0.645 36 A CB -0.866 18.162 19.000 0.047 0.000 0.807 36 A HN 0.527 nan 8.150 nan 0.000 0.453 37 T N -0.368 114.302 114.554 0.194 0.000 2.851 37 T HA -0.054 4.295 4.350 -0.001 0.000 0.262 37 T C 1.818 176.632 174.700 0.190 0.000 1.043 37 T CA 1.243 63.536 62.100 0.322 0.000 1.140 37 T CB -0.305 68.798 68.868 0.392 0.000 0.872 37 T HN 0.336 nan 8.240 nan 0.000 0.446 38 L N 1.431 122.699 121.223 0.075 0.000 2.012 38 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 38 L C 2.476 179.300 176.870 -0.077 0.000 1.073 38 L CA 1.764 56.483 54.840 -0.202 0.000 0.748 38 L CB -0.380 41.441 42.059 -0.395 0.000 0.891 38 L HN 0.060 nan 8.230 nan 0.000 0.431 39 R N -0.722 119.734 120.500 -0.073 0.000 2.096 39 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 39 R C 2.306 178.681 176.300 0.125 0.000 1.127 39 R CA 1.637 57.724 56.100 -0.021 0.000 0.968 39 R CB -0.352 29.905 30.300 -0.073 0.000 0.861 39 R HN 0.537 nan 8.270 nan 0.000 0.440 40 E N 0.746 121.058 120.200 0.188 0.000 2.107 40 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 40 E C 1.990 178.822 176.600 0.387 0.000 0.982 40 E CA 0.614 57.208 56.400 0.324 0.000 0.809 40 E CB 0.103 30.052 29.700 0.413 0.000 0.756 40 E HN 0.268 nan 8.360 nan 0.000 0.459 41 L N 0.361 121.732 121.223 0.247 0.000 2.042 41 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 41 L C 2.460 179.583 176.870 0.422 0.000 1.076 41 L CA 0.858 55.809 54.840 0.186 0.000 0.749 41 L CB -0.309 41.708 42.059 -0.070 0.000 0.893 41 L HN 0.107 nan 8.230 nan 0.000 0.432 42 V N -1.306 118.810 119.914 0.336 0.000 2.379 42 V HA -0.304 3.815 4.120 -0.001 0.000 0.245 42 V C 2.156 178.388 176.094 0.230 0.000 1.044 42 V CA 1.609 64.019 62.300 0.184 0.000 1.036 42 V CB -0.728 31.126 31.823 0.053 0.000 0.664 42 V HN 0.396 nan 8.190 nan 0.000 0.453 43 Y N 1.576 121.976 120.300 0.167 0.000 2.114 43 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 43 Y C 2.654 178.671 175.900 0.193 0.000 1.143 43 Y CA 1.932 60.141 58.100 0.181 0.000 1.135 43 Y CB -0.235 38.321 38.460 0.160 0.000 0.980 43 Y HN 0.055 nan 8.280 nan 0.000 0.499 44 R N -0.511 120.087 120.500 0.162 0.000 2.075 44 R HA -0.154 4.186 4.340 -0.001 0.000 0.230 44 R C 2.277 178.603 176.300 0.045 0.000 1.140 44 R CA 2.048 58.179 56.100 0.052 0.000 0.928 44 R CB -1.426 28.996 30.300 0.205 0.000 0.834 44 R HN 0.565 nan 8.270 nan 0.000 0.429 45 H N -0.088 119.039 119.070 0.095 0.000 2.265 45 H HA -0.160 4.396 4.556 -0.001 0.000 0.293 45 H C 1.877 177.239 175.328 0.056 0.000 1.089 45 H CA 3.016 59.136 56.048 0.120 0.000 1.244 45 H CB -0.408 29.515 29.762 0.270 0.000 1.355 45 H HN 0.420 nan 8.280 nan 0.000 0.485 46 T N -2.781 111.850 114.554 0.129 0.000 2.759 46 T HA -0.196 4.154 4.350 -0.001 0.000 0.269 46 T C 1.854 176.634 174.700 0.134 0.000 1.042 46 T CA 1.837 64.001 62.100 0.107 0.000 1.140 46 T CB -0.951 67.997 68.868 0.133 0.000 0.864 46 T HN 0.573 nan 8.240 nan 0.000 0.455 47 T N -1.954 112.600 114.554 -0.000 0.000 3.206 47 T HA 0.762 5.111 4.350 -0.001 0.000 0.253 47 T C 1.351 175.998 174.700 -0.088 0.000 1.042 47 T CA 0.039 62.088 62.100 -0.085 0.000 0.931 47 T CB 0.176 68.872 68.868 -0.288 0.000 1.029 47 T HN 0.524 nan 8.240 nan 0.000 0.564 48 A N 0.967 123.736 122.820 -0.084 0.000 1.933 48 A HA 0.528 4.847 4.320 -0.001 0.000 0.198 48 A C 0.440 177.975 177.584 -0.082 0.000 1.617 48 A CA -0.194 51.800 52.037 -0.071 0.000 1.039 48 A CB 0.515 19.471 19.000 -0.074 0.000 1.066 48 A HN 0.440 nan 8.150 nan 0.000 0.484 49 I N 2.081 122.557 120.570 -0.157 0.000 2.371 49 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 49 I C -2.510 173.578 176.117 -0.050 0.000 1.028 49 I CA -2.593 58.618 61.300 -0.148 0.000 1.345 49 I CB 0.325 38.126 38.000 -0.333 0.000 1.407 49 I HN 0.022 nan 8.210 nan 0.000 0.501 50 P HA 0.194 nan 4.420 nan 0.000 0.274 50 P C -0.941 176.424 177.300 0.109 0.000 1.260 50 P CA -0.199 62.949 63.100 0.079 0.000 0.793 50 P CB 0.551 32.303 31.700 0.086 0.000 1.048 51 F N 0.492 120.441 119.950 -0.001 0.000 2.493 51 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 51 F C -0.515 175.235 175.800 -0.084 0.000 1.126 51 F CA -0.464 57.520 58.000 -0.026 0.000 0.937 51 F CB 1.261 40.235 39.000 -0.043 0.000 1.146 51 F HN 0.431 nan 8.300 nan 0.000 0.442 52 E N 3.221 123.148 120.200 -0.454 0.000 2.423 52 E HA 0.314 4.664 4.350 -0.001 0.000 0.280 52 E C -1.528 174.900 176.600 -0.286 0.000 1.030 52 E CA -0.906 55.333 56.400 -0.268 0.000 0.812 52 E CB 1.443 31.039 29.700 -0.174 0.000 1.313 52 E HN 0.450 nan 8.360 nan 0.000 0.456 53 N N 1.584 120.219 118.700 -0.107 0.000 2.184 53 N HA 0.085 4.825 4.740 -0.001 0.000 0.234 53 N C 0.832 176.334 175.510 -0.013 0.000 1.282 53 N CA -0.211 52.879 53.050 0.066 0.000 0.877 53 N CB -0.063 38.506 38.487 0.136 0.000 1.184 53 N HN 0.588 nan 8.380 nan 0.000 0.510 54 L N 0.643 121.809 121.223 -0.095 0.000 2.064 54 L HA -0.220 4.119 4.340 -0.001 0.000 0.216 54 L C 2.350 179.179 176.870 -0.067 0.000 1.077 54 L CA 1.615 56.391 54.840 -0.106 0.000 0.766 54 L CB -0.345 41.644 42.059 -0.115 0.000 0.890 54 L HN 0.146 nan 8.230 nan 0.000 0.435 55 E N 0.176 120.341 120.200 -0.057 0.000 2.012 55 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 55 E C 2.312 178.911 176.600 -0.002 0.000 1.007 55 E CA 1.605 57.985 56.400 -0.033 0.000 0.816 55 E CB -0.458 29.214 29.700 -0.047 0.000 0.762 55 E HN 0.487 nan 8.360 nan 0.000 0.451 56 A N 1.014 123.858 122.820 0.040 0.000 1.997 56 A HA -0.185 4.134 4.320 -0.001 0.000 0.221 56 A C 2.580 180.177 177.584 0.021 0.000 1.172 56 A CA 1.736 53.812 52.037 0.065 0.000 0.645 56 A CB -0.650 18.447 19.000 0.162 0.000 0.813 56 A HN 0.154 nan 8.150 nan 0.000 0.454 57 V N -0.557 119.349 119.914 -0.014 0.000 2.548 57 V HA -0.101 4.019 4.120 -0.001 0.000 0.249 57 V C 1.868 177.943 176.094 -0.031 0.000 1.055 57 V CA 1.371 63.636 62.300 -0.059 0.000 1.065 57 V CB -0.462 31.264 31.823 -0.162 0.000 0.681 57 V HN 0.566 nan 8.190 nan 0.000 0.462 58 L N 0.676 121.886 121.223 -0.020 0.000 2.688 58 L HA 0.323 4.663 4.340 -0.001 0.000 0.234 58 L C 1.731 178.607 176.870 0.011 0.000 1.192 58 L CA 0.630 55.470 54.840 0.000 0.000 0.984 58 L CB -0.637 41.419 42.059 -0.005 0.000 1.232 58 L HN 0.501 nan 8.230 nan 0.000 0.465 59 G N 0.502 109.309 108.800 0.011 0.000 2.186 59 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.266 59 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.266 59 G C 0.592 175.500 174.900 0.014 0.000 0.982 59 G CA 0.310 45.419 45.100 0.014 0.000 0.670 59 G HN 0.429 nan 8.290 nan 0.000 0.533 60 R N 0.936 121.444 120.500 0.012 0.000 2.560 60 R HA 0.453 4.792 4.340 -0.001 0.000 0.270 60 R C -1.899 174.413 176.300 0.020 0.000 1.074 60 R CA -1.300 54.808 56.100 0.013 0.000 1.140 60 R CB 0.648 30.952 30.300 0.006 0.000 1.073 60 R HN 0.171 nan 8.270 nan 0.000 0.527 61 P HA 0.069 nan 4.420 nan 0.000 0.274 61 P C -0.837 176.482 177.300 0.032 0.000 1.231 61 P CA -0.190 62.933 63.100 0.038 0.000 0.790 61 P CB 0.924 32.650 31.700 0.044 0.000 0.951 62 V N 4.011 123.958 119.914 0.055 0.000 2.284 62 V HA 0.303 4.423 4.120 -0.001 0.000 0.274 62 V C 0.795 176.918 176.094 0.050 0.000 1.023 62 V CA -0.476 61.842 62.300 0.030 0.000 0.808 62 V CB 0.312 32.186 31.823 0.085 0.000 1.035 62 V HN 0.478 nan 8.190 nan 0.000 0.445 63 R N 3.500 124.014 120.500 0.023 0.000 2.404 63 R HA 0.554 4.894 4.340 -0.001 0.000 0.291 63 R C 0.312 176.631 176.300 0.031 0.000 1.025 63 R CA -0.543 55.579 56.100 0.037 0.000 0.991 63 R CB 1.485 31.803 30.300 0.029 0.000 1.053 63 R HN 0.606 nan 8.270 nan 0.000 0.479 64 L N 2.156 123.411 121.223 0.053 0.000 2.791 64 L HA 0.131 4.471 4.340 -0.001 0.000 0.239 64 L C -0.311 176.600 176.870 0.068 0.000 1.203 64 L CA -0.255 54.627 54.840 0.071 0.000 1.002 64 L CB -0.387 41.735 42.059 0.106 0.000 1.295 64 L HN 0.667 nan 8.230 nan 0.000 0.504 65 D N -0.874 119.554 120.400 0.046 0.000 2.350 65 D HA 0.104 4.743 4.640 -0.001 0.000 0.249 65 D C 1.240 177.562 176.300 0.037 0.000 1.119 65 D CA -0.452 53.573 54.000 0.041 0.000 0.886 65 D CB 1.091 41.908 40.800 0.029 0.000 1.195 65 D HN -0.046 nan 8.370 nan 0.000 0.437 66 L N 1.623 122.870 121.223 0.039 0.000 2.263 66 L HA -0.257 4.083 4.340 -0.001 0.000 0.216 66 L C 2.392 179.274 176.870 0.020 0.000 1.111 66 L CA 1.395 56.251 54.840 0.026 0.000 0.773 66 L CB -0.533 41.542 42.059 0.027 0.000 0.906 66 L HN 0.710 nan 8.230 nan 0.000 0.439 67 A N -0.236 122.600 122.820 0.028 0.000 1.855 67 A HA -0.180 4.140 4.320 -0.001 0.000 0.215 67 A C 2.386 179.988 177.584 0.030 0.000 1.191 67 A CA 2.251 54.309 52.037 0.035 0.000 0.613 67 A CB -0.866 18.155 19.000 0.035 0.000 0.829 67 A HN 0.351 nan 8.150 nan 0.000 0.442 68 T N 0.803 115.370 114.554 0.021 0.000 2.708 68 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 68 T C 1.853 176.550 174.700 -0.004 0.000 1.037 68 T CA 1.509 63.617 62.100 0.012 0.000 1.146 68 T CB -0.482 68.391 68.868 0.008 0.000 0.865 68 T HN 0.342 nan 8.240 nan 0.000 0.435 69 L N 0.839 122.057 121.223 -0.007 0.000 2.042 69 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 69 L C 2.932 179.780 176.870 -0.037 0.000 1.076 69 L CA 1.465 56.294 54.840 -0.018 0.000 0.749 69 L CB -0.693 41.365 42.059 -0.002 0.000 0.893 69 L HN 0.348 nan 8.230 nan 0.000 0.432 70 Q N -0.346 119.421 119.800 -0.055 0.000 2.123 70 Q HA -0.173 4.167 4.340 -0.001 0.000 0.199 70 Q C 1.766 177.620 176.000 -0.243 0.000 0.966 70 Q CA 1.260 56.969 55.803 -0.157 0.000 0.845 70 Q CB -0.063 28.595 28.738 -0.133 0.000 0.907 70 Q HN 0.532 nan 8.270 nan 0.000 0.439 71 D N 0.634 121.006 120.400 -0.046 0.000 2.144 71 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 71 D C 1.637 177.956 176.300 0.032 0.000 0.978 71 D CA 1.030 55.074 54.000 0.073 0.000 0.833 71 D CB 0.068 40.929 40.800 0.102 0.000 0.961 71 D HN 0.159 nan 8.370 nan 0.000 0.470 72 K N 0.286 120.682 120.400 -0.007 0.000 1.992 72 K HA -0.070 4.250 4.320 -0.001 0.000 0.210 72 K C 2.119 178.706 176.600 -0.020 0.000 1.036 72 K CA 0.459 56.737 56.287 -0.015 0.000 0.946 72 K CB -0.069 32.408 32.500 -0.039 0.000 0.742 72 K HN -0.108 nan 8.250 nan 0.000 0.442 73 L N 0.756 121.961 121.223 -0.029 0.000 2.141 73 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 73 L C 2.190 179.061 176.870 0.002 0.000 1.094 73 L CA 1.043 55.879 54.840 -0.008 0.000 0.763 73 L CB -0.441 41.634 42.059 0.026 0.000 0.908 73 L HN 0.092 nan 8.230 nan 0.000 0.437 74 V N -1.739 118.141 119.914 -0.057 0.000 2.521 74 V HA -0.097 4.023 4.120 -0.001 0.000 0.239 74 V C 1.202 177.263 176.094 -0.055 0.000 1.053 74 V CA 0.812 63.058 62.300 -0.090 0.000 1.073 74 V CB -0.407 31.281 31.823 -0.225 0.000 0.746 74 V HN 0.470 nan 8.190 nan 0.000 0.476 75 H N -0.583 118.522 119.070 0.058 0.000 2.660 75 H HA 0.523 5.079 4.556 -0.001 0.000 0.310 75 H C 0.282 175.628 175.328 0.030 0.000 1.080 75 H CA 0.332 56.406 56.048 0.042 0.000 1.145 75 H CB 0.338 30.123 29.762 0.039 0.000 1.432 75 H HN 0.305 nan 8.280 nan 0.000 0.542 76 S N 0.555 116.315 115.700 0.101 0.000 2.552 76 S HA 0.213 4.683 4.470 -0.001 0.000 0.272 76 S C -0.721 173.902 174.600 0.038 0.000 1.150 76 S CA -1.033 57.205 58.200 0.064 0.000 0.849 76 S CB 1.103 64.332 63.200 0.049 0.000 1.113 76 S HN 0.293 nan 8.310 nan 0.000 0.458 77 R N 2.997 123.517 120.500 0.033 0.000 4.576 77 R HA 0.317 4.657 4.340 -0.001 0.000 0.185 77 R C -0.121 176.189 176.300 0.016 0.000 1.837 77 R CA -0.004 56.112 56.100 0.027 0.000 1.520 77 R CB -0.887 29.430 30.300 0.028 0.000 1.403 77 R HN 0.376 nan 8.270 nan 0.000 0.831 78 R N -1.197 119.306 120.500 0.006 0.000 2.781 78 R HA 0.608 4.948 4.340 -0.001 0.000 0.269 78 R C 0.047 176.330 176.300 -0.029 0.000 1.025 78 R CA -0.798 55.292 56.100 -0.016 0.000 0.914 78 R CB 1.874 32.158 30.300 -0.027 0.000 1.236 78 R HN 0.413 nan 8.270 nan 0.000 0.465 79 G N -1.206 107.557 108.800 -0.061 0.000 3.135 79 G HA2 0.730 4.690 3.960 -0.001 0.000 0.278 79 G HA3 0.730 4.690 3.960 -0.001 0.000 0.278 79 G C -1.058 173.745 174.900 -0.162 0.000 1.302 79 G CA -0.230 44.820 45.100 -0.084 0.000 0.880 79 G HN 0.635 nan 8.290 nan 0.000 0.574 80 G N -1.977 106.694 108.800 -0.216 0.000 2.682 80 G HA2 0.645 4.604 3.960 -0.001 0.000 0.290 80 G HA3 0.645 4.604 3.960 -0.001 0.000 0.290 80 G C -0.895 173.725 174.900 -0.466 0.000 1.425 80 G CA -0.384 44.498 45.100 -0.363 0.000 0.807 80 G HN 0.889 nan 8.290 nan 0.000 0.482 81 Y N -1.049 119.015 120.300 -0.393 0.000 2.540 81 Y HA 0.463 5.013 4.550 -0.001 0.000 0.371 81 Y C 2.373 178.188 175.900 -0.142 0.000 1.337 81 Y CA -0.768 56.985 58.100 -0.579 0.000 1.590 81 Y CB -1.033 37.263 38.460 -0.274 0.000 1.676 81 Y HN 0.745 nan 8.280 nan 0.000 0.614 82 C N -0.804 118.718 119.300 0.370 0.000 2.303 82 C HA -0.335 4.124 4.460 -0.001 0.000 0.273 82 C C 2.344 177.268 174.990 -0.109 0.000 1.154 82 C CA 1.359 60.410 59.018 0.055 0.000 1.784 82 C CB -2.104 25.509 27.740 -0.211 0.000 1.993 82 C HN 0.821 nan 8.230 nan 0.000 0.430 83 Y N 2.142 122.495 120.300 0.089 0.000 2.165 83 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 83 Y C 2.659 178.563 175.900 0.007 0.000 1.155 83 Y CA 2.042 60.112 58.100 -0.051 0.000 1.164 83 Y CB -0.933 37.556 38.460 0.047 0.000 0.978 83 Y HN 0.524 nan 8.280 nan 0.000 0.513 84 E N -0.269 120.030 120.200 0.166 0.000 2.051 84 E HA -0.196 4.154 4.350 -0.001 0.000 0.192 84 E C 2.036 178.677 176.600 0.068 0.000 0.991 84 E CA 1.084 57.510 56.400 0.043 0.000 0.799 84 E CB -0.231 29.390 29.700 -0.130 0.000 0.748 84 E HN 0.486 nan 8.360 nan 0.000 0.449 85 N N 0.508 119.259 118.700 0.084 0.000 2.120 85 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 85 N C 1.806 177.353 175.510 0.062 0.000 1.024 85 N CA 1.312 54.476 53.050 0.190 0.000 0.852 85 N CB -0.103 38.526 38.487 0.237 0.000 1.003 85 N HN 0.098 nan 8.380 nan 0.000 0.424 86 A N 0.701 123.509 122.820 -0.019 0.000 1.968 86 A HA 0.080 4.400 4.320 -0.001 0.000 0.217 86 A C 2.334 179.929 177.584 0.019 0.000 1.169 86 A CA 1.564 53.560 52.037 -0.068 0.000 0.638 86 A CB -0.827 18.076 19.000 -0.160 0.000 0.812 86 A HN 0.360 nan 8.150 nan 0.000 0.446 87 G N -0.088 108.778 108.800 0.110 0.000 2.404 87 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.215 87 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.215 87 G C 1.456 176.382 174.900 0.043 0.000 1.174 87 G CA 1.146 46.349 45.100 0.172 0.000 0.780 87 G HN 0.394 nan 8.290 nan 0.000 0.537 88 L N -0.180 121.035 121.223 -0.013 0.000 1.994 88 L HA 0.109 4.449 4.340 -0.001 0.000 0.208 88 L C 2.479 179.146 176.870 -0.337 0.000 1.071 88 L CA 1.624 56.370 54.840 -0.157 0.000 0.745 88 L CB -0.927 41.085 42.059 -0.080 0.000 0.892 88 L HN 0.225 nan 8.230 nan 0.000 0.431 89 F N -0.073 119.608 119.950 -0.449 0.000 2.202 89 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 89 F C 2.222 177.786 175.800 -0.393 0.000 1.082 89 F CA 1.405 59.108 58.000 -0.494 0.000 1.313 89 F CB -0.298 38.368 39.000 -0.556 0.000 1.024 89 F HN 0.178 nan 8.300 nan 0.000 0.495 90 A N -0.272 122.397 122.820 -0.250 0.000 1.970 90 A HA 0.090 4.409 4.320 -0.001 0.000 0.216 90 A C 2.355 179.778 177.584 -0.267 0.000 1.170 90 A CA 1.181 52.950 52.037 -0.447 0.000 0.645 90 A CB -1.286 17.178 19.000 -0.894 0.000 0.816 90 A HN 0.408 nan 8.150 nan 0.000 0.447 91 A N 0.290 123.023 122.820 -0.144 0.000 1.845 91 A HA 0.136 4.456 4.320 -0.001 0.000 0.215 91 A C 2.538 180.035 177.584 -0.146 0.000 1.195 91 A CA 2.203 54.209 52.037 -0.050 0.000 0.616 91 A CB -1.232 17.726 19.000 -0.071 0.000 0.832 91 A HN 1.086 nan 8.150 nan 0.000 0.443 92 A N -0.386 122.237 122.820 -0.328 0.000 1.917 92 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 92 A C 2.198 179.654 177.584 -0.213 0.000 1.182 92 A CA 1.668 53.530 52.037 -0.292 0.000 0.633 92 A CB -0.656 18.080 19.000 -0.440 0.000 0.819 92 A HN 0.495 nan 8.150 nan 0.000 0.448 93 L N -1.070 119.965 121.223 -0.313 0.000 2.056 93 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 93 L C 2.688 179.614 176.870 0.094 0.000 1.078 93 L CA 1.864 56.630 54.840 -0.124 0.000 0.749 93 L CB -0.529 41.338 42.059 -0.319 0.000 0.901 93 L HN 0.668 nan 8.230 nan 0.000 0.433 94 E N 0.000 120.225 120.200 0.041 0.000 2.077 94 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 94 E C 2.406 179.045 176.600 0.065 0.000 0.989 94 E CA 0.814 57.290 56.400 0.126 0.000 0.800 94 E CB 0.170 30.006 29.700 0.227 0.000 0.746 94 E HN 0.223 nan 8.360 nan 0.000 0.452 95 R N 0.413 120.930 120.500 0.027 0.000 2.070 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.233 95 R C 2.386 178.674 176.300 -0.020 0.000 1.137 95 R CA 0.984 57.087 56.100 0.005 0.000 0.945 95 R CB -0.729 29.571 30.300 0.000 0.000 0.845 95 R HN 0.350 nan 8.270 nan 0.000 0.430 96 L N 0.275 121.484 121.223 -0.023 0.000 2.633 96 L HA 0.035 4.375 4.340 -0.001 0.000 0.235 96 L C 0.894 177.604 176.870 -0.267 0.000 1.163 96 L CA 0.755 55.538 54.840 -0.096 0.000 0.859 96 L CB -0.547 41.491 42.059 -0.036 0.000 0.973 96 L HN 0.455 nan 8.230 nan 0.000 0.451 97 G N -0.413 108.286 108.800 -0.169 0.000 2.149 97 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.235 97 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.235 97 G C -0.090 174.661 174.900 -0.249 0.000 1.018 97 G CA -0.485 44.496 45.100 -0.197 0.000 0.728 97 G HN 0.163 nan 8.290 nan 0.000 0.508 98 F N 0.572 120.513 119.950 -0.016 0.000 2.377 98 F HA 0.611 5.138 4.527 -0.001 0.000 0.328 98 F C 1.269 177.084 175.800 0.024 0.000 1.094 98 F CA -0.026 57.969 58.000 -0.008 0.000 1.093 98 F CB 1.415 40.385 39.000 -0.050 0.000 1.214 98 F HN 0.174 nan 8.300 nan 0.000 0.518 99 G N 1.564 110.517 108.800 0.256 0.000 2.349 99 G HA2 0.498 4.458 3.960 -0.001 0.000 0.281 99 G HA3 0.498 4.458 3.960 -0.001 0.000 0.281 99 G C -1.306 173.676 174.900 0.138 0.000 1.182 99 G CA -0.317 44.887 45.100 0.174 0.000 0.899 99 G HN 0.452 nan 8.290 nan 0.000 0.455 100 V N 2.292 122.292 119.914 0.144 0.000 2.604 100 V HA 0.659 4.779 4.120 -0.001 0.000 0.305 100 V C -0.025 176.128 176.094 0.098 0.000 1.043 100 V CA -0.624 61.700 62.300 0.040 0.000 0.888 100 V CB 2.140 33.904 31.823 -0.099 0.000 0.995 100 V HN 0.774 nan 8.190 nan 0.000 0.429 101 T N 2.770 117.270 114.554 -0.091 0.000 2.879 101 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 101 T C 0.262 174.771 174.700 -0.318 0.000 0.993 101 T CA -0.449 61.559 62.100 -0.153 0.000 0.975 101 T CB 1.713 70.421 68.868 -0.265 0.000 0.981 101 T HN 0.978 nan 8.240 nan 0.000 0.439 102 G N 1.819 110.498 108.800 -0.202 0.000 2.467 102 G HA2 0.516 4.476 3.960 -0.001 0.000 0.257 102 G HA3 0.516 4.476 3.960 -0.001 0.000 0.257 102 G C -0.931 173.865 174.900 -0.173 0.000 1.227 102 G CA -0.093 44.881 45.100 -0.209 0.000 0.835 102 G HN 0.642 nan 8.290 nan 0.000 0.556 103 H N -0.995 118.050 119.070 -0.041 0.000 2.895 103 H HA 0.688 5.243 4.556 -0.001 0.000 0.373 103 H C -0.459 174.884 175.328 0.025 0.000 1.174 103 H CA -0.543 55.464 56.048 -0.068 0.000 1.144 103 H CB 2.371 31.978 29.762 -0.259 0.000 1.793 103 H HN 0.583 nan 8.280 nan 0.000 0.551 104 T N 0.526 115.182 114.554 0.171 0.000 2.893 104 T HA 0.729 5.079 4.350 -0.001 0.000 0.291 104 T C -0.275 174.469 174.700 0.075 0.000 1.028 104 T CA -0.373 61.799 62.100 0.120 0.000 0.995 104 T CB 1.243 70.233 68.868 0.204 0.000 1.051 104 T HN 0.769 nan 8.240 nan 0.000 0.470 105 G N 2.201 111.013 108.800 0.020 0.000 2.694 105 G HA2 0.660 4.620 3.960 -0.001 0.000 0.290 105 G HA3 0.660 4.620 3.960 -0.001 0.000 0.290 105 G C -1.582 173.348 174.900 0.049 0.000 1.386 105 G CA -0.916 44.225 45.100 0.070 0.000 0.872 105 G HN 0.767 nan 8.290 nan 0.000 0.475 106 R N 0.045 120.594 120.500 0.082 0.000 2.338 106 R HA 0.514 4.854 4.340 -0.001 0.000 0.317 106 R C -0.476 175.883 176.300 0.099 0.000 0.968 106 R CA -0.627 55.511 56.100 0.063 0.000 0.849 106 R CB 2.233 32.565 30.300 0.052 0.000 1.128 106 R HN 0.271 nan 8.270 nan 0.000 0.448 107 V N 2.601 122.560 119.914 0.075 0.000 2.686 107 V HA 0.043 4.163 4.120 -0.001 0.000 0.295 107 V C 1.318 177.469 176.094 0.095 0.000 1.055 107 V CA 0.594 62.965 62.300 0.118 0.000 1.050 107 V CB 1.411 33.323 31.823 0.148 0.000 0.984 107 V HN 1.069 nan 8.190 nan 0.000 0.482 108 T N 0.658 115.265 114.554 0.088 0.000 3.232 108 T HA 0.129 4.479 4.350 -0.001 0.000 0.259 108 T C 0.683 175.420 174.700 0.062 0.000 0.987 108 T CA 0.069 62.204 62.100 0.059 0.000 1.096 108 T CB 0.145 69.035 68.868 0.037 0.000 1.131 108 T HN 0.374 nan 8.240 nan 0.000 0.445 109 M N 1.798 121.433 119.600 0.058 0.000 2.399 109 M HA -0.151 4.329 4.480 -0.001 0.000 0.191 109 M C 1.419 177.752 176.300 0.056 0.000 0.732 109 M CA 0.963 56.304 55.300 0.069 0.000 0.512 109 M CB -2.405 30.258 32.600 0.106 0.000 1.191 109 M HN 1.185 nan 8.290 nan 0.000 0.894 110 G N -1.050 107.782 108.800 0.053 0.000 2.674 110 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 110 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 110 G C 0.517 175.443 174.900 0.043 0.000 1.178 110 G CA 0.856 45.988 45.100 0.053 0.000 0.721 110 G HN 1.754 nan 8.290 nan 0.000 0.515 111 A N 0.913 123.757 122.820 0.041 0.000 2.507 111 A HA 0.591 4.910 4.320 -0.001 0.000 0.235 111 A C 1.372 178.975 177.584 0.032 0.000 1.070 111 A CA 1.522 53.580 52.037 0.034 0.000 0.768 111 A CB 0.062 19.083 19.000 0.035 0.000 1.011 111 A HN 1.854 nan 8.150 nan 0.000 0.502 112 G N -0.340 108.476 108.800 0.027 0.000 2.714 112 G HA2 0.650 4.610 3.960 -0.001 0.000 0.197 112 G HA3 0.650 4.610 3.960 -0.001 0.000 0.197 112 G C 0.869 175.782 174.900 0.021 0.000 1.449 112 G CA 0.113 45.227 45.100 0.023 0.000 1.065 112 G HN 2.331 nan 8.290 nan 0.000 0.575 113 G N -1.426 107.384 108.800 0.017 0.000 2.562 113 G HA2 0.160 4.119 3.960 -0.001 0.000 0.250 113 G HA3 0.160 4.119 3.960 -0.001 0.000 0.250 113 G C -0.712 174.197 174.900 0.014 0.000 1.269 113 G CA 0.349 45.459 45.100 0.016 0.000 0.919 113 G HN 1.641 nan 8.290 nan 0.000 0.574 114 L N 0.537 121.768 121.223 0.013 0.000 2.491 114 L HA 0.681 5.021 4.340 -0.001 0.000 0.267 114 L C 0.418 177.292 176.870 0.007 0.000 0.971 114 L CA -0.454 54.392 54.840 0.009 0.000 0.857 114 L CB 1.467 43.528 42.059 0.004 0.000 1.226 114 L HN 0.792 nan 8.230 nan 0.000 0.408 115 R N 3.749 124.254 120.500 0.008 0.000 2.553 115 R HA 0.629 4.969 4.340 -0.001 0.000 0.263 115 R C -2.295 173.988 176.300 -0.028 0.000 1.066 115 R CA -1.799 54.303 56.100 0.003 0.000 1.135 115 R CB 0.082 30.392 30.300 0.017 0.000 1.148 115 R HN 0.392 nan 8.270 nan 0.000 0.558 116 P HA -0.036 nan 4.420 nan 0.000 0.267 116 P C -0.979 176.265 177.300 -0.094 0.000 1.200 116 P CA 0.228 63.234 63.100 -0.156 0.000 0.772 116 P CB 0.533 32.083 31.700 -0.250 0.000 0.855 117 A N 1.921 124.686 122.820 -0.092 0.000 3.078 117 A HA 0.335 4.654 4.320 -0.001 0.000 0.279 117 A C 0.745 178.329 177.584 0.000 0.000 1.594 117 A CA 0.003 52.029 52.037 -0.019 0.000 1.301 117 A CB -0.948 18.056 19.000 0.006 0.000 1.162 117 A HN 0.530 nan 8.150 nan 0.000 0.585 118 T N -2.389 112.154 114.554 -0.017 0.000 3.293 118 T HA 0.280 4.630 4.350 -0.001 0.000 0.276 118 T C -0.221 174.373 174.700 -0.177 0.000 1.003 118 T CA -0.227 61.884 62.100 0.018 0.000 0.916 118 T CB -0.645 68.226 68.868 0.005 0.000 1.134 118 T HN 0.511 nan 8.240 nan 0.000 0.530 119 H N 1.634 120.540 119.070 -0.272 0.000 2.587 119 H HA 0.701 5.257 4.556 -0.000 0.000 0.325 119 H C -0.231 174.828 175.328 -0.448 0.000 1.012 119 H CA -0.588 55.217 56.048 -0.405 0.000 1.213 119 H CB 1.022 30.616 29.762 -0.281 0.000 1.431 119 H HN 0.435 nan 8.280 nan 0.000 0.492 120 A N 6.292 128.438 122.820 -1.123 0.000 2.454 120 A HA 0.460 4.780 4.320 -0.001 0.000 0.260 120 A C -0.705 176.436 177.584 -0.738 0.000 1.106 120 A CA -0.248 51.217 52.037 -0.954 0.000 0.780 120 A CB -0.122 18.115 19.000 -1.271 0.000 1.044 120 A HN 0.721 nan 8.150 nan 0.000 0.498 121 L N 2.349 123.356 121.223 -0.359 0.000 2.371 121 L HA 0.593 4.932 4.340 -0.001 0.000 0.262 121 L C -0.838 175.896 176.870 -0.227 0.000 1.006 121 L CA -0.647 53.979 54.840 -0.357 0.000 0.818 121 L CB 2.091 43.869 42.059 -0.468 0.000 1.354 121 L HN 0.594 nan 8.230 nan 0.000 0.415 122 L N 2.210 123.252 121.223 -0.301 0.000 2.381 122 L HA 0.539 4.878 4.340 -0.001 0.000 0.274 122 L C -0.414 176.253 176.870 -0.339 0.000 0.988 122 L CA -0.490 54.161 54.840 -0.315 0.000 0.824 122 L CB 2.220 44.102 42.059 -0.295 0.000 1.263 122 L HN 0.533 nan 8.230 nan 0.000 0.410 123 R N 2.965 123.226 120.500 -0.398 0.000 2.221 123 R HA 0.671 5.011 4.340 -0.001 0.000 0.327 123 R C -1.456 174.714 176.300 -0.217 0.000 1.033 123 R CA -0.369 55.523 56.100 -0.347 0.000 0.887 123 R CB 1.138 31.132 30.300 -0.511 0.000 1.057 123 R HN 0.451 nan 8.270 nan 0.000 0.455 124 V N 3.321 123.160 119.914 -0.125 0.000 2.735 124 V HA 0.470 4.590 4.120 -0.001 0.000 0.310 124 V C -0.184 175.963 176.094 0.087 0.000 1.061 124 V CA -0.856 61.422 62.300 -0.037 0.000 0.913 124 V CB 2.062 33.821 31.823 -0.106 0.000 1.005 124 V HN 0.959 nan 8.190 nan 0.000 0.428 125 T N -0.369 114.272 114.554 0.145 0.000 2.863 125 T HA 0.786 5.136 4.350 -0.001 0.000 0.285 125 T C -0.150 174.744 174.700 0.324 0.000 1.009 125 T CA -0.390 61.832 62.100 0.203 0.000 0.989 125 T CB 1.908 70.845 68.868 0.115 0.000 1.004 125 T HN 0.889 nan 8.240 nan 0.000 0.455 126 T N -0.814 113.944 114.554 0.340 0.000 2.870 126 T HA 0.725 5.074 4.350 -0.001 0.000 0.277 126 T C 1.508 176.309 174.700 0.168 0.000 1.000 126 T CA -0.427 61.874 62.100 0.336 0.000 0.982 126 T CB 0.950 70.038 68.868 0.368 0.000 1.249 126 T HN 0.835 nan 8.240 nan 0.000 0.589 127 A N -0.119 122.756 122.820 0.092 0.000 2.072 127 A HA 0.118 4.438 4.320 -0.001 0.000 0.216 127 A C 1.639 179.262 177.584 0.065 0.000 1.156 127 A CA 0.693 52.756 52.037 0.042 0.000 0.701 127 A CB -0.729 18.260 19.000 -0.017 0.000 0.816 127 A HN 0.828 nan 8.150 nan 0.000 0.458 128 D N 1.234 121.692 120.400 0.098 0.000 2.129 128 D HA -0.005 4.635 4.640 -0.001 0.000 0.220 128 D C 0.181 176.547 176.300 0.109 0.000 0.988 128 D CA 1.184 55.243 54.000 0.098 0.000 0.904 128 D CB -0.837 40.030 40.800 0.112 0.000 1.018 128 D HN 0.583 nan 8.370 nan 0.000 0.444 129 D N -0.350 120.144 120.400 0.157 0.000 2.388 129 D HA 0.113 4.753 4.640 -0.001 0.000 0.254 129 D C 0.322 176.692 176.300 0.117 0.000 1.111 129 D CA -0.526 53.559 54.000 0.141 0.000 0.993 129 D CB 1.089 42.000 40.800 0.186 0.000 1.118 129 D HN -0.145 nan 8.370 nan 0.000 0.502 130 D N -1.356 119.082 120.400 0.064 0.000 2.349 130 D HA -0.012 4.627 4.640 -0.001 0.000 0.214 130 D C 0.021 176.302 176.300 -0.032 0.000 1.063 130 D CA -0.125 53.892 54.000 0.027 0.000 0.847 130 D CB 0.383 41.193 40.800 0.017 0.000 0.933 130 D HN 0.401 nan 8.370 nan 0.000 0.513 131 R N -0.186 120.268 120.500 -0.077 0.000 2.738 131 R HA 0.296 4.636 4.340 -0.001 0.000 0.268 131 R C 0.066 176.106 176.300 -0.433 0.000 1.062 131 R CA -0.390 55.541 56.100 -0.283 0.000 1.158 131 R CB 0.593 30.649 30.300 -0.407 0.000 1.046 131 R HN -0.291 nan 8.270 nan 0.000 0.493 132 V N 1.294 120.885 119.914 -0.538 0.000 2.481 132 V HA 0.250 4.370 4.120 -0.001 0.000 0.286 132 V C -0.693 174.943 176.094 -0.764 0.000 1.042 132 V CA -0.610 61.410 62.300 -0.466 0.000 0.928 132 V CB 0.810 32.464 31.823 -0.281 0.000 0.986 132 V HN 0.666 nan 8.190 nan 0.000 0.462 133 W N 4.194 125.400 121.300 -0.157 0.000 2.471 133 W HA 0.627 5.287 4.660 -0.001 0.000 0.318 133 W C -0.196 176.115 176.519 -0.345 0.000 1.034 133 W CA -0.798 56.412 57.345 -0.224 0.000 1.224 133 W CB 1.556 30.914 29.460 -0.170 0.000 1.335 133 W HN 0.248 nan 8.180 nan 0.000 0.452 134 M N 3.625 123.031 119.600 -0.324 0.000 2.146 134 M HA 0.247 4.727 4.480 -0.001 0.000 0.357 134 M C -0.646 175.338 176.300 -0.527 0.000 1.261 134 M CA -0.521 54.417 55.300 -0.604 0.000 1.106 134 M CB 0.481 32.377 32.600 -1.173 0.000 1.612 134 M HN 0.349 nan 8.290 nan 0.000 0.470 135 C N 2.792 121.872 119.300 -0.368 0.000 2.293 135 C HA 0.363 4.823 4.460 -0.001 0.000 0.323 135 C C 0.341 175.148 174.990 -0.304 0.000 1.240 135 C CA -0.895 57.940 59.018 -0.306 0.000 1.497 135 C CB 0.569 28.148 27.740 -0.268 0.000 2.171 135 C HN 0.730 nan 8.230 nan 0.000 0.465 136 D N 2.184 122.465 120.400 -0.198 0.000 2.483 136 D HA 0.211 4.851 4.640 -0.001 0.000 0.281 136 D C 0.785 177.007 176.300 -0.131 0.000 1.174 136 D CA -0.221 53.719 54.000 -0.099 0.000 0.938 136 D CB 0.843 41.728 40.800 0.142 0.000 1.002 136 D HN 0.434 nan 8.370 nan 0.000 0.501 137 V N 1.226 120.973 119.914 -0.277 0.000 3.596 137 V HA 0.479 4.599 4.120 -0.001 0.000 0.289 137 V C 1.233 177.333 176.094 0.011 0.000 1.336 137 V CA 0.855 63.025 62.300 -0.216 0.000 1.137 137 V CB 0.583 32.059 31.823 -0.577 0.000 0.966 137 V HN 0.339 nan 8.190 nan 0.000 0.428 138 G N -1.117 107.711 108.800 0.047 0.000 3.062 138 G HA2 0.049 4.008 3.960 -0.001 0.000 0.228 138 G HA3 0.049 4.008 3.960 -0.001 0.000 0.228 138 G C 0.898 176.057 174.900 0.430 0.000 1.094 138 G CA 0.258 45.471 45.100 0.188 0.000 0.782 138 G HN 0.433 nan 8.290 nan 0.000 0.541 139 F N 2.114 122.224 119.950 0.265 0.000 2.451 139 F HA 0.190 4.717 4.527 -0.001 0.000 0.299 139 F C 2.092 177.882 175.800 -0.015 0.000 1.101 139 F CA 1.054 59.197 58.000 0.237 0.000 1.436 139 F CB 0.243 39.316 39.000 0.122 0.000 1.074 139 F HN 0.243 nan 8.300 nan 0.000 0.553 140 G N 0.840 109.634 108.800 -0.010 0.000 2.179 140 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 140 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 140 G C 1.024 175.740 174.900 -0.307 0.000 0.977 140 G CA 0.320 45.319 45.100 -0.168 0.000 0.641 140 G HN 0.485 nan 8.290 nan 0.000 0.533 141 R N -0.237 119.924 120.500 -0.565 0.000 2.648 141 R HA 0.492 4.832 4.340 -0.001 0.000 0.341 141 R C 1.249 176.603 176.300 -1.578 0.000 1.154 141 R CA 0.658 56.038 56.100 -1.200 0.000 1.228 141 R CB -0.478 29.287 30.300 -0.891 0.000 1.311 141 R HN 1.663 nan 8.270 nan 0.000 0.659 142 G N 1.861 109.535 108.800 -1.876 0.000 2.601 142 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.261 142 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.261 142 G C -2.418 172.222 174.900 -0.434 0.000 1.289 142 G CA -0.699 43.714 45.100 -1.145 0.000 0.920 142 G HN 0.306 nan 8.290 nan 0.000 0.571 143 P HA 0.288 nan 4.420 nan 0.000 0.266 143 P C 0.924 178.231 177.300 0.012 0.000 1.195 143 P CA 0.107 63.143 63.100 -0.107 0.000 0.768 143 P CB 0.177 31.776 31.700 -0.168 0.000 0.838 144 L N 1.478 122.855 121.223 0.255 0.000 2.693 144 L HA 0.290 4.629 4.340 -0.001 0.000 0.242 144 L C 0.485 177.544 176.870 0.315 0.000 1.157 144 L CA 0.826 55.885 54.840 0.364 0.000 0.929 144 L CB -1.033 41.386 42.059 0.599 0.000 1.103 144 L HN 0.217 nan 8.230 nan 0.000 0.430 145 R N 0.224 120.854 120.500 0.216 0.000 2.663 145 R HA 0.469 4.808 4.340 -0.001 0.000 0.267 145 R C -2.927 173.439 176.300 0.110 0.000 1.038 145 R CA -1.435 54.763 56.100 0.163 0.000 0.886 145 R CB 2.093 32.509 30.300 0.194 0.000 1.249 145 R HN -0.153 nan 8.270 nan 0.000 0.463 146 P HA 0.128 nan 4.420 nan 0.000 0.274 146 P C -1.382 176.051 177.300 0.222 0.000 1.231 146 P CA -0.059 63.052 63.100 0.018 0.000 0.790 146 P CB 0.420 32.060 31.700 -0.100 0.000 0.951 147 Y N -1.768 118.679 120.300 0.244 0.000 2.446 147 Y HA 0.546 5.096 4.550 -0.001 0.000 0.345 147 Y C 0.174 176.255 175.900 0.302 0.000 0.984 147 Y CA -1.768 56.518 58.100 0.310 0.000 1.058 147 Y CB 0.948 39.546 38.460 0.230 0.000 1.220 147 Y HN 0.369 nan 8.280 nan 0.000 0.455 148 E N 3.640 124.023 120.200 0.305 0.000 2.392 148 E HA 0.055 4.405 4.350 -0.001 0.000 0.264 148 E C -0.562 175.923 176.600 -0.192 0.000 1.024 148 E CA -0.498 55.730 56.400 -0.286 0.000 0.903 148 E CB 0.711 30.116 29.700 -0.493 0.000 0.963 148 E HN 0.870 nan 8.360 nan 0.000 0.432 149 L N 7.005 127.997 121.223 -0.386 0.000 2.437 149 L HA 0.172 4.512 4.340 -0.001 0.000 0.243 149 L C -0.612 176.066 176.870 -0.320 0.000 1.346 149 L CA 0.571 55.150 54.840 -0.434 0.000 1.233 149 L CB -1.428 40.349 42.059 -0.470 0.000 1.436 149 L HN 0.612 nan 8.230 nan 0.000 0.416 150 R N 2.277 122.721 120.500 -0.092 0.000 2.663 150 R HA 0.596 4.936 4.340 -0.001 0.000 0.267 150 R C -3.037 173.447 176.300 0.306 0.000 1.038 150 R CA -1.730 54.468 56.100 0.163 0.000 0.886 150 R CB 0.729 31.042 30.300 0.021 0.000 1.249 150 R HN 0.005 nan 8.270 nan 0.000 0.463 151 P HA -0.055 nan 4.420 nan 0.000 0.260 151 P C -1.117 176.276 177.300 0.156 0.000 1.172 151 P CA 0.293 63.545 63.100 0.254 0.000 0.760 151 P CB 0.425 32.195 31.700 0.117 0.000 0.773 152 Q N 4.564 124.477 119.800 0.188 0.000 3.557 152 Q HA 0.133 4.472 4.340 -0.001 0.000 0.264 152 Q C -1.758 174.391 176.000 0.248 0.000 0.850 152 Q CA -1.294 54.605 55.803 0.161 0.000 0.833 152 Q CB 1.347 30.090 28.738 0.007 0.000 1.505 152 Q HN 0.403 nan 8.270 nan 0.000 0.402 153 P HA -0.147 nan 4.420 nan 0.000 0.218 153 P C -0.180 177.129 177.300 0.015 0.000 1.149 153 P CA 0.960 64.093 63.100 0.055 0.000 0.817 153 P CB 0.434 32.139 31.700 0.010 0.000 0.785 154 D N 1.252 121.696 120.400 0.074 0.000 2.308 154 D HA 0.061 4.701 4.640 -0.001 0.000 0.251 154 D C 0.355 176.752 176.300 0.161 0.000 1.127 154 D CA -0.176 53.859 54.000 0.058 0.000 0.876 154 D CB 0.848 41.688 40.800 0.066 0.000 1.176 154 D HN 0.154 nan 8.370 nan 0.000 0.446 155 E N 2.437 122.659 120.200 0.036 0.000 2.708 155 E HA -0.037 4.313 4.350 -0.001 0.000 0.260 155 E C -0.887 175.873 176.600 0.266 0.000 0.937 155 E CA 0.456 56.911 56.400 0.091 0.000 0.953 155 E CB 0.161 29.926 29.700 0.109 0.000 0.915 155 E HN 0.310 nan 8.360 nan 0.000 0.487 156 F N 0.574 120.647 119.950 0.204 0.000 2.675 156 F HA 0.632 5.159 4.527 -0.001 0.000 0.324 156 F C -0.839 175.111 175.800 0.251 0.000 1.106 156 F CA -0.906 57.214 58.000 0.199 0.000 0.970 156 F CB 1.372 40.493 39.000 0.202 0.000 1.385 156 F HN 0.197 nan 8.300 nan 0.000 0.489 157 T N 0.123 114.922 114.554 0.408 0.000 2.881 157 T HA 0.642 4.992 4.350 -0.001 0.000 0.291 157 T C -1.172 173.802 174.700 0.457 0.000 0.990 157 T CA -0.619 61.663 62.100 0.304 0.000 0.976 157 T CB 1.087 70.056 68.868 0.168 0.000 0.970 157 T HN 0.818 nan 8.240 nan 0.000 0.438 158 L N 4.353 125.920 121.223 0.573 0.000 2.270 158 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 158 L C 1.398 178.568 176.870 0.500 0.000 1.059 158 L CA 0.129 55.297 54.840 0.546 0.000 0.839 158 L CB -0.062 42.346 42.059 0.581 0.000 1.221 158 L HN 1.283 nan 8.230 nan 0.000 0.431 159 G N 2.951 111.967 108.800 0.360 0.000 2.514 159 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.265 159 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.265 159 G C 0.367 175.403 174.900 0.227 0.000 1.150 159 G CA 0.228 45.519 45.100 0.318 0.000 0.959 159 G HN 0.557 nan 8.290 nan 0.000 0.556 160 D N 0.176 120.672 120.400 0.160 0.000 2.366 160 D HA 0.145 4.785 4.640 -0.001 0.000 0.205 160 D C 0.697 176.886 176.300 -0.186 0.000 1.022 160 D CA 0.189 54.137 54.000 -0.086 0.000 0.868 160 D CB 0.049 40.696 40.800 -0.256 0.000 0.953 160 D HN 0.343 nan 8.370 nan 0.000 0.514 161 W N 2.023 123.329 121.300 0.010 0.000 2.238 161 W HA 0.288 4.948 4.660 -0.000 0.000 0.321 161 W C 0.706 176.987 176.519 -0.396 0.000 1.293 161 W CA -0.569 56.675 57.345 -0.169 0.000 1.204 161 W CB 0.440 29.855 29.460 -0.075 0.000 1.167 161 W HN -0.403 nan 8.180 nan 0.000 0.553 162 R N 2.303 122.560 120.500 -0.406 0.000 2.349 162 R HA 0.680 5.020 4.340 -0.001 0.000 0.299 162 R C -0.984 174.839 176.300 -0.795 0.000 1.027 162 R CA -0.489 55.338 56.100 -0.455 0.000 0.958 162 R CB 0.737 30.822 30.300 -0.358 0.000 1.047 162 R HN 0.274 nan 8.270 nan 0.000 0.468 163 F N 0.107 119.979 119.950 -0.130 0.000 2.675 163 F HA 0.615 5.142 4.527 -0.000 0.000 0.324 163 F C 0.004 175.576 175.800 -0.381 0.000 1.106 163 F CA -0.985 56.869 58.000 -0.243 0.000 0.970 163 F CB 1.946 40.554 39.000 -0.652 0.000 1.385 163 F HN 0.161 nan 8.300 nan 0.000 0.489 164 R N 1.100 121.652 120.500 0.086 0.000 2.566 164 R HA 0.549 4.889 4.340 -0.001 0.000 0.271 164 R C -2.205 174.283 176.300 0.313 0.000 1.071 164 R CA -0.727 55.457 56.100 0.140 0.000 0.915 164 R CB 2.510 32.739 30.300 -0.118 0.000 1.228 164 R HN 0.561 nan 8.270 nan 0.000 0.449 165 L N 3.250 124.737 121.223 0.439 0.000 2.372 165 L HA 0.512 4.852 4.340 -0.001 0.000 0.274 165 L C -1.026 176.039 176.870 0.325 0.000 0.988 165 L CA -0.312 54.749 54.840 0.369 0.000 0.833 165 L CB 1.774 44.091 42.059 0.430 0.000 1.236 165 L HN 0.769 nan 8.230 nan 0.000 0.410 166 E N 4.580 124.934 120.200 0.257 0.000 2.195 166 E HA 0.388 4.738 4.350 -0.001 0.000 0.271 166 E C -0.747 175.831 176.600 -0.036 0.000 0.923 166 E CA -0.873 55.599 56.400 0.121 0.000 0.790 166 E CB 2.580 32.343 29.700 0.104 0.000 1.155 166 E HN 0.290 nan 8.360 nan 0.000 0.402 167 R N 4.084 124.415 120.500 -0.281 0.000 2.247 167 R HA 0.260 4.600 4.340 -0.001 0.000 0.329 167 R C -0.461 175.536 176.300 -0.504 0.000 1.014 167 R CA -0.113 55.489 56.100 -0.829 0.000 0.907 167 R CB 0.118 29.659 30.300 -1.266 0.000 1.146 167 R HN 0.618 nan 8.270 nan 0.000 0.499 168 R N 0.445 120.695 120.500 -0.417 0.000 2.527 168 R HA 0.300 4.640 4.340 -0.001 0.000 0.236 168 R C -0.214 175.921 176.300 -0.274 0.000 1.257 168 R CA -0.405 55.538 56.100 -0.262 0.000 1.088 168 R CB 0.643 30.841 30.300 -0.170 0.000 1.396 168 R HN 0.341 nan 8.270 nan 0.000 0.571 169 T N 0.163 114.609 114.554 -0.180 0.000 3.103 169 T HA 0.318 4.668 4.350 -0.001 0.000 0.352 169 T C -0.016 174.621 174.700 -0.105 0.000 1.048 169 T CA -0.451 61.558 62.100 -0.151 0.000 1.175 169 T CB 0.451 69.244 68.868 -0.125 0.000 1.029 169 T HN 0.701 nan 8.240 nan 0.000 0.498 170 G N 1.885 110.624 108.800 -0.101 0.000 2.527 170 G HA2 0.267 4.227 3.960 -0.001 0.000 0.279 170 G HA3 0.267 4.227 3.960 -0.001 0.000 0.279 170 G C 0.051 174.922 174.900 -0.048 0.000 1.374 170 G CA -0.421 44.639 45.100 -0.066 0.000 1.053 170 G HN 0.739 nan 8.290 nan 0.000 0.539 171 E N -0.934 119.246 120.200 -0.033 0.000 2.436 171 E HA 0.094 4.444 4.350 -0.001 0.000 0.262 171 E C 0.725 177.311 176.600 -0.023 0.000 1.063 171 E CA 0.128 56.514 56.400 -0.024 0.000 0.944 171 E CB 0.124 29.815 29.700 -0.016 0.000 0.950 171 E HN 0.398 nan 8.360 nan 0.000 0.444 172 L N 1.776 122.987 121.223 -0.019 0.000 4.884 172 L HA -0.330 4.009 4.340 -0.001 0.000 0.430 172 L C 1.028 177.884 176.870 -0.024 0.000 1.087 172 L CA 0.437 55.267 54.840 -0.017 0.000 1.033 172 L CB -2.136 39.917 42.059 -0.010 0.000 2.030 172 L HN 0.989 nan 8.230 nan 0.000 0.762 173 G N 0.238 109.018 108.800 -0.034 0.000 2.225 173 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.267 173 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.267 173 G C 0.412 175.279 174.900 -0.054 0.000 1.024 173 G CA 0.891 45.964 45.100 -0.046 0.000 0.784 173 G HN 0.729 nan 8.290 nan 0.000 0.507 174 T N -2.158 112.364 114.554 -0.052 0.000 2.816 174 T HA 0.496 4.845 4.350 -0.001 0.000 0.282 174 T C 0.108 174.748 174.700 -0.100 0.000 0.993 174 T CA -0.289 61.779 62.100 -0.053 0.000 0.994 174 T CB 1.496 70.348 68.868 -0.026 0.000 1.025 174 T HN 0.068 nan 8.240 nan 0.000 0.529 175 D N 0.380 120.721 120.400 -0.099 0.000 2.458 175 D HA 0.361 5.000 4.640 -0.001 0.000 0.243 175 D C -0.741 175.427 176.300 -0.221 0.000 1.146 175 D CA 0.249 54.125 54.000 -0.207 0.000 0.877 175 D CB 0.272 41.037 40.800 -0.059 0.000 1.176 175 D HN 0.469 nan 8.370 nan 0.000 0.461 176 L N 5.149 126.135 121.223 -0.395 0.000 2.518 176 L HA 0.388 4.727 4.340 -0.001 0.000 0.262 176 L C -1.858 174.743 176.870 -0.449 0.000 0.982 176 L CA -0.591 54.074 54.840 -0.291 0.000 0.873 176 L CB 0.610 42.559 42.059 -0.183 0.000 1.198 176 L HN 0.364 nan 8.230 nan 0.000 0.427 177 W N 4.491 125.485 121.300 -0.510 0.000 2.261 177 W HA 0.635 5.295 4.660 -0.001 0.000 0.323 177 W C -0.259 175.971 176.519 -0.481 0.000 1.243 177 W CA -0.370 56.601 57.345 -0.623 0.000 1.210 177 W CB 1.366 30.081 29.460 -1.243 0.000 1.149 177 W HN 0.238 nan 8.180 nan 0.000 0.562 178 V N 5.099 124.978 119.914 -0.059 0.000 2.447 178 V HA 0.245 4.365 4.120 -0.001 0.000 0.292 178 V C -0.777 175.217 176.094 -0.167 0.000 1.021 178 V CA -1.036 61.181 62.300 -0.139 0.000 0.850 178 V CB 1.092 32.790 31.823 -0.209 0.000 1.005 178 V HN 0.358 nan 8.190 nan 0.000 0.426 179 L N 5.264 126.341 121.223 -0.244 0.000 2.276 179 L HA 0.564 4.904 4.340 -0.001 0.000 0.286 179 L C -0.269 176.375 176.870 -0.378 0.000 1.061 179 L CA 0.407 55.056 54.840 -0.319 0.000 0.807 179 L CB 0.460 42.148 42.059 -0.619 0.000 1.177 179 L HN 0.587 nan 8.230 nan 0.000 0.429 180 H N 4.710 123.784 119.070 0.006 0.000 2.466 180 H HA 0.378 4.934 4.556 -0.000 0.000 0.338 180 H C -0.858 174.680 175.328 0.350 0.000 1.091 180 H CA -0.491 55.649 56.048 0.152 0.000 1.207 180 H CB 1.718 31.583 29.762 0.172 0.000 1.466 180 H HN 0.710 nan 8.280 nan 0.000 0.493 181 Q N 2.242 122.264 119.800 0.371 0.000 2.351 181 Q HA 0.465 4.805 4.340 -0.001 0.000 0.273 181 Q C -1.471 174.460 176.000 -0.115 0.000 1.077 181 Q CA -0.993 54.900 55.803 0.150 0.000 0.843 181 Q CB 2.472 31.266 28.738 0.094 0.000 1.367 181 Q HN 0.396 nan 8.270 nan 0.000 0.449 182 F N 0.670 120.192 119.950 -0.713 0.000 2.444 182 F HA 0.774 5.301 4.527 -0.001 0.000 0.342 182 F C -0.228 175.307 175.800 -0.442 0.000 1.121 182 F CA 0.066 57.486 58.000 -0.967 0.000 0.997 182 F CB 1.620 39.664 39.000 -1.593 0.000 1.130 182 F HN 0.826 nan 8.300 nan 0.000 0.454 183 G N 4.671 113.048 108.800 -0.705 0.000 2.871 183 G HA2 0.237 4.196 3.960 -0.001 0.000 0.282 183 G HA3 0.237 4.196 3.960 -0.001 0.000 0.282 183 G C -0.815 173.866 174.900 -0.365 0.000 1.212 183 G CA -0.986 43.936 45.100 -0.297 0.000 0.812 183 G HN 0.645 nan 8.290 nan 0.000 0.547 184 R N 0.087 120.506 120.500 -0.135 0.000 3.457 184 R HA 0.250 4.590 4.340 -0.001 0.000 0.218 184 R C -0.327 175.888 176.300 -0.142 0.000 1.833 184 R CA 0.716 56.753 56.100 -0.106 0.000 1.554 184 R CB -0.026 30.267 30.300 -0.012 0.000 1.143 184 R HN 0.281 nan 8.270 nan 0.000 0.557 185 D N -0.533 119.711 120.400 -0.260 0.000 2.912 185 D HA 0.086 4.726 4.640 -0.001 0.000 0.297 185 D C 0.322 176.439 176.300 -0.304 0.000 1.636 185 D CA 0.790 54.669 54.000 -0.203 0.000 0.868 185 D CB 0.503 41.234 40.800 -0.114 0.000 1.484 185 D HN 0.375 nan 8.370 nan 0.000 0.423 186 G N 0.699 109.126 108.800 -0.622 0.000 2.698 186 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.233 186 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.233 186 G C -0.261 174.205 174.900 -0.724 0.000 1.352 186 G CA -0.278 44.332 45.100 -0.818 0.000 0.879 186 G HN 0.154 nan 8.290 nan 0.000 0.567 187 W N -0.828 120.311 121.300 -0.268 0.000 2.295 187 W HA 0.456 5.115 4.660 -0.001 0.000 0.335 187 W C 0.764 177.256 176.519 -0.046 0.000 1.351 187 W CA 0.873 58.178 57.345 -0.067 0.000 1.273 187 W CB 0.690 30.166 29.460 0.027 0.000 1.214 187 W HN 0.669 nan 8.180 nan 0.000 0.563 188 V N 5.002 125.071 119.914 0.259 0.000 3.012 188 V HA 0.271 4.391 4.120 -0.001 0.000 0.307 188 V C -1.011 175.249 176.094 0.276 0.000 1.166 188 V CA -1.058 61.364 62.300 0.204 0.000 0.974 188 V CB 1.942 33.807 31.823 0.069 0.000 1.040 188 V HN 0.523 nan 8.190 nan 0.000 0.428 189 D N 5.482 126.016 120.400 0.223 0.000 2.317 189 D HA 0.175 4.814 4.640 -0.001 0.000 0.252 189 D C 0.646 176.893 176.300 -0.088 0.000 1.174 189 D CA -0.390 53.601 54.000 -0.014 0.000 0.866 189 D CB 1.579 42.299 40.800 -0.134 0.000 1.127 189 D HN 0.695 nan 8.370 nan 0.000 0.467 190 R N 2.241 122.606 120.500 -0.226 0.000 2.055 190 R HA -0.097 4.243 4.340 -0.001 0.000 0.228 190 R C -0.142 176.016 176.300 -0.236 0.000 1.143 190 R CA 1.122 57.038 56.100 -0.307 0.000 0.945 190 R CB 0.023 29.931 30.300 -0.653 0.000 0.841 190 R HN 0.669 nan 8.270 nan 0.000 0.429 191 Y N -2.293 117.895 120.300 -0.188 0.000 2.764 191 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 191 Y C -1.271 174.601 175.900 -0.046 0.000 1.280 191 Y CA -1.260 56.773 58.100 -0.113 0.000 1.065 191 Y CB 0.723 39.091 38.460 -0.153 0.000 1.319 191 Y HN 0.066 nan 8.280 nan 0.000 0.453 192 T N -0.317 114.471 114.554 0.391 0.000 2.896 192 T HA 0.842 5.192 4.350 -0.001 0.000 0.297 192 T C -1.292 173.594 174.700 0.311 0.000 1.108 192 T CA -0.592 61.651 62.100 0.237 0.000 1.004 192 T CB 2.261 71.166 68.868 0.061 0.000 1.159 192 T HN 1.312 nan 8.240 nan 0.000 0.499 193 F N -1.512 118.550 119.950 0.187 0.000 2.693 193 F HA 0.782 5.309 4.527 -0.001 0.000 0.309 193 F C -0.598 175.275 175.800 0.121 0.000 1.129 193 F CA -1.018 57.042 58.000 0.099 0.000 0.948 193 F CB 1.035 40.055 39.000 0.033 0.000 1.315 193 F HN 0.894 nan 8.300 nan 0.000 0.447 194 T N -2.189 112.541 114.554 0.294 0.000 2.945 194 T HA 0.485 4.834 4.350 -0.001 0.000 0.286 194 T C 0.402 175.155 174.700 0.088 0.000 1.025 194 T CA -0.043 62.159 62.100 0.170 0.000 1.039 194 T CB 1.354 70.271 68.868 0.082 0.000 1.068 194 T HN 1.072 nan 8.240 nan 0.000 0.497 195 T N -0.839 113.737 114.554 0.037 0.000 3.393 195 T HA 0.504 4.854 4.350 -0.001 0.000 0.248 195 T C 0.627 175.310 174.700 -0.028 0.000 0.992 195 T CA -0.499 61.472 62.100 -0.215 0.000 0.929 195 T CB -0.930 68.011 68.868 0.121 0.000 1.065 195 T HN 0.954 nan 8.240 nan 0.000 0.597 196 A N 2.348 125.168 122.820 -0.000 0.000 2.366 196 A HA 0.625 4.944 4.320 -0.001 0.000 0.272 196 A C -2.406 175.283 177.584 0.175 0.000 1.135 196 A CA -1.809 50.288 52.037 0.100 0.000 0.804 196 A CB 0.105 19.154 19.000 0.080 0.000 1.064 196 A HN 0.296 nan 8.150 nan 0.000 0.499 197 P HA 0.140 nan 4.420 nan 0.000 0.266 197 P C -0.563 176.650 177.300 -0.145 0.000 1.195 197 P CA 0.343 63.446 63.100 0.005 0.000 0.768 197 P CB 0.487 32.215 31.700 0.047 0.000 0.838 198 Q N 1.749 121.284 119.800 -0.441 0.000 2.421 198 Q HA 0.487 4.827 4.340 -0.001 0.000 0.280 198 Q C -0.981 174.438 176.000 -0.968 0.000 1.085 198 Q CA -0.508 55.027 55.803 -0.446 0.000 0.807 198 Q CB 2.219 30.888 28.738 -0.114 0.000 1.405 198 Q HN 0.430 nan 8.270 nan 0.000 0.419 199 Y N -0.977 119.102 120.300 -0.369 0.000 2.669 199 Y HA 0.387 4.936 4.550 -0.000 0.000 0.335 199 Y C 1.417 176.956 175.900 -0.601 0.000 1.116 199 Y CA -1.009 56.746 58.100 -0.575 0.000 1.081 199 Y CB 1.001 39.107 38.460 -0.590 0.000 1.297 199 Y HN 0.416 nan 8.280 nan 0.000 0.484 200 R N -0.032 120.209 120.500 -0.432 0.000 2.154 200 R HA -0.191 4.148 4.340 -0.001 0.000 0.248 200 R C 1.328 177.586 176.300 -0.069 0.000 1.155 200 R CA 2.065 58.079 56.100 -0.142 0.000 0.979 200 R CB -0.484 29.737 30.300 -0.133 0.000 0.869 200 R HN 0.588 nan 8.270 nan 0.000 0.452 201 I N 1.195 121.687 120.570 -0.130 0.000 2.179 201 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 201 I C 1.841 177.937 176.117 -0.036 0.000 1.088 201 I CA 1.592 62.835 61.300 -0.095 0.000 1.357 201 I CB -0.578 37.331 38.000 -0.150 0.000 1.051 201 I HN 0.077 nan 8.210 nan 0.000 0.409 202 D N 0.059 120.449 120.400 -0.017 0.000 2.117 202 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 202 D C 2.220 178.611 176.300 0.152 0.000 0.982 202 D CA 1.219 55.253 54.000 0.057 0.000 0.828 202 D CB -0.270 40.572 40.800 0.070 0.000 0.967 202 D HN 0.199 nan 8.370 nan 0.000 0.464 203 F N 1.564 121.477 119.950 -0.061 0.000 2.202 203 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 203 F C 2.441 177.922 175.800 -0.532 0.000 1.082 203 F CA 0.430 58.256 58.000 -0.290 0.000 1.313 203 F CB -0.848 38.134 39.000 -0.030 0.000 1.024 203 F HN 0.054 nan 8.300 nan 0.000 0.495 204 E N 0.132 120.313 120.200 -0.032 0.000 2.110 204 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 204 E C 2.232 178.801 176.600 -0.052 0.000 0.988 204 E CA 1.283 57.649 56.400 -0.058 0.000 0.804 204 E CB 0.066 29.754 29.700 -0.019 0.000 0.745 204 E HN 0.162 nan 8.360 nan 0.000 0.458 205 V N 0.238 120.135 119.914 -0.028 0.000 2.283 205 V HA -0.144 3.975 4.120 -0.001 0.000 0.243 205 V C 2.389 178.517 176.094 0.056 0.000 1.039 205 V CA 1.799 64.121 62.300 0.038 0.000 1.016 205 V CB -1.038 30.805 31.823 0.034 0.000 0.650 205 V HN 0.487 nan 8.190 nan 0.000 0.449 206 G N 0.291 109.067 108.800 -0.040 0.000 2.476 206 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.218 206 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.218 206 G C 1.435 176.370 174.900 0.058 0.000 1.164 206 G CA 1.484 46.609 45.100 0.042 0.000 0.768 206 G HN 0.564 nan 8.290 nan 0.000 0.560 207 N N 0.054 118.534 118.700 -0.367 0.000 2.104 207 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 207 N C 1.973 177.558 175.510 0.125 0.000 1.024 207 N CA 1.899 54.923 53.050 -0.042 0.000 0.853 207 N CB -0.462 37.963 38.487 -0.104 0.000 1.008 207 N HN 0.491 nan 8.380 nan 0.000 0.424 208 H N -1.033 118.063 119.070 0.044 0.000 2.352 208 H HA -0.115 4.440 4.556 -0.000 0.000 0.299 208 H C 1.784 177.173 175.328 0.102 0.000 1.097 208 H CA 2.053 58.144 56.048 0.072 0.000 1.311 208 H CB -0.692 29.103 29.762 0.056 0.000 1.377 208 H HN 0.351 nan 8.280 nan 0.000 0.504 209 F N 0.144 120.075 119.950 -0.033 0.000 2.069 209 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 209 F C 2.345 178.071 175.800 -0.122 0.000 1.113 209 F CA 1.671 59.626 58.000 -0.075 0.000 1.214 209 F CB -0.646 38.348 39.000 -0.009 0.000 0.978 209 F HN 0.045 nan 8.300 nan 0.000 0.474 210 V N 0.154 120.125 119.914 0.095 0.000 2.469 210 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 210 V C 2.373 178.372 176.094 -0.159 0.000 1.064 210 V CA 2.077 64.302 62.300 -0.125 0.000 1.066 210 V CB -1.110 30.545 31.823 -0.281 0.000 0.667 210 V HN 0.597 nan 8.190 nan 0.000 0.461 211 S N -0.738 114.915 115.700 -0.079 0.000 2.492 211 S HA -0.058 4.411 4.470 -0.001 0.000 0.218 211 S C 1.799 176.327 174.600 -0.120 0.000 1.016 211 S CA 0.829 59.024 58.200 -0.008 0.000 0.916 211 S CB 0.187 63.466 63.200 0.132 0.000 0.791 211 S HN 0.696 nan 8.310 nan 0.000 0.513 212 T N -1.099 113.285 114.554 -0.284 0.000 3.019 212 T HA 0.254 4.603 4.350 -0.001 0.000 0.247 212 T C 0.862 175.383 174.700 -0.298 0.000 0.992 212 T CA 0.488 62.408 62.100 -0.300 0.000 1.036 212 T CB -0.609 67.976 68.868 -0.472 0.000 1.063 212 T HN 0.258 nan 8.240 nan 0.000 0.476 213 S N 3.286 118.724 115.700 -0.437 0.000 2.596 213 S HA 0.131 4.601 4.470 -0.001 0.000 0.298 213 S C -1.498 172.885 174.600 -0.362 0.000 1.255 213 S CA -0.904 57.001 58.200 -0.492 0.000 1.083 213 S CB 0.650 63.185 63.200 -1.109 0.000 0.837 213 S HN 0.185 nan 8.310 nan 0.000 0.499 214 P HA -0.047 nan 4.420 nan 0.000 0.218 214 P C 0.310 177.525 177.300 -0.142 0.000 1.149 214 P CA 0.974 63.991 63.100 -0.138 0.000 0.817 214 P CB 0.083 31.735 31.700 -0.080 0.000 0.785 215 R N -0.172 120.221 120.500 -0.178 0.000 4.160 215 R HA 0.208 4.547 4.340 -0.001 0.000 0.216 215 R C 0.445 176.644 176.300 -0.168 0.000 2.009 215 R CA 0.180 56.210 56.100 -0.116 0.000 1.664 215 R CB -0.732 29.545 30.300 -0.037 0.000 1.216 215 R HN 0.111 nan 8.270 nan 0.000 0.648 216 S N 0.150 115.736 115.700 -0.190 0.000 2.536 216 S HA 0.451 4.921 4.470 -0.001 0.000 0.298 216 S C -2.076 172.498 174.600 -0.044 0.000 1.083 216 S CA -1.792 56.308 58.200 -0.166 0.000 0.995 216 S CB 1.903 64.927 63.200 -0.293 0.000 1.058 216 S HN -0.088 nan 8.310 nan 0.000 0.488 217 P HA 0.178 nan 4.420 nan 0.000 0.216 217 P C 0.635 178.034 177.300 0.165 0.000 1.154 217 P CA 0.567 63.718 63.100 0.085 0.000 0.857 217 P CB 0.000 31.772 31.700 0.120 0.000 0.787 218 F N 0.274 120.136 119.950 -0.147 0.000 2.773 218 F HA -0.004 4.522 4.527 -0.000 0.000 0.299 218 F C 1.558 177.316 175.800 -0.070 0.000 1.204 218 F CA 0.977 58.912 58.000 -0.108 0.000 1.454 218 F CB -1.654 37.264 39.000 -0.136 0.000 1.117 218 F HN 0.034 nan 8.300 nan 0.000 0.590 219 T N -5.778 108.828 114.554 0.086 0.000 3.010 219 T HA 0.074 4.424 4.350 -0.001 0.000 0.257 219 T C 1.521 176.227 174.700 0.008 0.000 1.020 219 T CA 0.651 62.768 62.100 0.027 0.000 0.938 219 T CB -0.350 68.505 68.868 -0.023 0.000 1.049 219 T HN 0.204 nan 8.240 nan 0.000 0.522 220 T N 1.622 116.182 114.554 0.009 0.000 3.311 220 T HA 0.260 4.609 4.350 -0.001 0.000 0.202 220 T C 0.996 175.698 174.700 0.003 0.000 0.880 220 T CA -0.496 61.623 62.100 0.031 0.000 2.029 220 T CB -0.301 68.595 68.868 0.046 0.000 1.693 220 T HN 0.545 nan 8.240 nan 0.000 0.438 221 R N 2.079 122.569 120.500 -0.016 0.000 2.543 221 R HA 0.553 4.892 4.340 -0.001 0.000 0.268 221 R C -2.957 173.111 176.300 -0.388 0.000 1.067 221 R CA -1.996 53.999 56.100 -0.175 0.000 1.142 221 R CB -0.715 29.640 30.300 0.092 0.000 1.110 221 R HN 0.191 nan 8.270 nan 0.000 0.549 222 P HA 0.009 nan 4.420 nan 0.000 0.269 222 P C -1.291 175.883 177.300 -0.210 0.000 1.215 222 P CA 0.165 62.954 63.100 -0.517 0.000 0.780 222 P CB 0.261 31.534 31.700 -0.711 0.000 0.898 223 F N 3.025 122.755 119.950 -0.368 0.000 3.361 223 F HA 0.370 4.897 4.527 -0.001 0.000 0.390 223 F C -1.661 174.007 175.800 -0.220 0.000 1.251 223 F CA -0.460 57.345 58.000 -0.324 0.000 1.260 223 F CB 0.422 39.179 39.000 -0.406 0.000 1.847 223 F HN 0.004 nan 8.300 nan 0.000 0.673 224 L N 4.516 125.345 121.223 -0.655 0.000 2.334 224 L HA 0.691 5.030 4.340 -0.001 0.000 0.273 224 L C -0.709 175.809 176.870 -0.586 0.000 1.013 224 L CA -0.835 53.665 54.840 -0.567 0.000 0.816 224 L CB 2.139 43.661 42.059 -0.894 0.000 1.278 224 L HN 0.456 nan 8.230 nan 0.000 0.431 225 Q N 1.378 121.116 119.800 -0.104 0.000 2.421 225 Q HA 0.663 5.002 4.340 -0.001 0.000 0.280 225 Q C -1.318 174.883 176.000 0.335 0.000 1.085 225 Q CA -1.093 54.725 55.803 0.024 0.000 0.807 225 Q CB 3.459 32.014 28.738 -0.304 0.000 1.405 225 Q HN 0.317 nan 8.270 nan 0.000 0.419 226 R N 1.425 122.066 120.500 0.235 0.000 2.510 226 R HA 0.405 4.745 4.340 -0.001 0.000 0.294 226 R C -2.320 173.946 176.300 -0.058 0.000 1.056 226 R CA -0.379 55.747 56.100 0.043 0.000 0.918 226 R CB 0.785 31.001 30.300 -0.139 0.000 1.187 226 R HN 0.563 nan 8.270 nan 0.000 0.437 227 F N 5.489 125.287 119.950 -0.253 0.000 2.388 227 F HA 0.489 5.016 4.527 -0.000 0.000 0.358 227 F C -0.523 175.069 175.800 -0.348 0.000 1.122 227 F CA -0.298 57.561 58.000 -0.235 0.000 1.056 227 F CB 0.527 39.428 39.000 -0.165 0.000 1.155 227 F HN 0.558 nan 8.300 nan 0.000 0.461 228 H N 2.232 120.956 119.070 -0.576 0.000 2.693 228 H HA 0.235 4.791 4.556 -0.000 0.000 0.348 228 H C 0.733 175.709 175.328 -0.586 0.000 1.222 228 H CA -0.518 55.267 56.048 -0.437 0.000 1.270 228 H CB 1.771 31.387 29.762 -0.243 0.000 1.798 228 H HN 0.514 nan 8.280 nan 0.000 0.592 229 S N -0.301 115.345 115.700 -0.089 0.000 2.423 229 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 229 S C 1.146 175.836 174.600 0.150 0.000 1.014 229 S CA 1.580 59.820 58.200 0.066 0.000 0.965 229 S CB -0.045 63.281 63.200 0.210 0.000 0.785 229 S HN 0.737 nan 8.310 nan 0.000 0.495 230 D N 0.164 120.604 120.400 0.066 0.000 2.433 230 D HA 0.070 4.710 4.640 -0.001 0.000 0.211 230 D C 0.383 176.697 176.300 0.023 0.000 1.114 230 D CA -0.281 53.719 54.000 -0.001 0.000 0.837 230 D CB 0.201 40.975 40.800 -0.043 0.000 0.984 230 D HN 0.541 nan 8.370 nan 0.000 0.505 231 R N -1.190 119.392 120.500 0.136 0.000 2.663 231 R HA 0.425 4.765 4.340 -0.001 0.000 0.267 231 R C -1.528 174.845 176.300 0.122 0.000 1.038 231 R CA -0.888 55.299 56.100 0.144 0.000 0.886 231 R CB 0.928 31.192 30.300 -0.059 0.000 1.249 231 R HN 0.006 nan 8.270 nan 0.000 0.463 232 H N 2.226 121.332 119.070 0.060 0.000 2.708 232 H HA 0.300 4.856 4.556 -0.001 0.000 0.320 232 H C -0.945 174.331 175.328 -0.087 0.000 0.991 232 H CA -0.847 55.186 56.048 -0.026 0.000 1.243 232 H CB 0.907 30.733 29.762 0.106 0.000 1.446 232 H HN 0.570 nan 8.280 nan 0.000 0.502 233 H N 3.924 122.892 119.070 -0.169 0.000 2.502 233 H HA 0.295 4.851 4.556 -0.001 0.000 0.327 233 H C -0.404 174.789 175.328 -0.226 0.000 1.099 233 H CA -0.495 55.413 56.048 -0.234 0.000 1.323 233 H CB 1.902 31.390 29.762 -0.458 0.000 1.450 233 H HN 0.287 nan 8.280 nan 0.000 0.502 234 V N 4.237 124.175 119.914 0.039 0.000 2.760 234 V HA 0.138 4.258 4.120 -0.001 0.000 0.309 234 V C -0.705 175.373 176.094 -0.026 0.000 1.077 234 V CA -0.791 61.434 62.300 -0.124 0.000 0.910 234 V CB 2.699 34.340 31.823 -0.303 0.000 1.008 234 V HN 0.440 nan 8.190 nan 0.000 0.424 235 L N 3.880 124.907 121.223 -0.327 0.000 2.401 235 L HA 0.628 4.968 4.340 -0.001 0.000 0.263 235 L C -0.700 175.987 176.870 -0.306 0.000 1.004 235 L CA 0.064 54.707 54.840 -0.327 0.000 0.881 235 L CB 1.159 42.831 42.059 -0.645 0.000 1.219 235 L HN 0.656 nan 8.230 nan 0.000 0.441 236 D N 4.151 124.499 120.400 -0.088 0.000 2.456 236 D HA 0.527 5.167 4.640 -0.001 0.000 0.219 236 D C 0.985 177.338 176.300 0.089 0.000 1.126 236 D CA 1.111 55.183 54.000 0.120 0.000 0.890 236 D CB 0.920 41.842 40.800 0.203 0.000 1.025 236 D HN 0.838 nan 8.370 nan 0.000 0.511 237 G N 3.727 112.550 108.800 0.039 0.000 2.574 237 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.301 237 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.301 237 G C 0.868 175.874 174.900 0.178 0.000 1.166 237 G CA 0.468 45.641 45.100 0.121 0.000 0.971 237 G HN 0.528 nan 8.290 nan 0.000 0.542 238 L N 1.731 123.107 121.223 0.254 0.000 2.640 238 L HA 0.256 4.596 4.340 -0.001 0.000 0.230 238 L C 0.875 177.804 176.870 0.098 0.000 1.123 238 L CA 0.483 55.433 54.840 0.183 0.000 0.900 238 L CB 0.276 42.441 42.059 0.178 0.000 1.146 238 L HN 0.396 nan 8.230 nan 0.000 0.484 239 T N 2.308 116.912 114.554 0.084 0.000 2.761 239 T HA 0.321 4.671 4.350 -0.001 0.000 0.296 239 T C -0.409 174.317 174.700 0.042 0.000 0.934 239 T CA -0.040 62.096 62.100 0.060 0.000 1.091 239 T CB 1.562 70.467 68.868 0.061 0.000 0.896 239 T HN -0.089 nan 8.240 nan 0.000 0.515 240 L N 5.654 126.907 121.223 0.050 0.000 2.298 240 L HA 0.675 5.015 4.340 -0.001 0.000 0.284 240 L C -1.400 175.508 176.870 0.063 0.000 1.013 240 L CA -0.561 54.319 54.840 0.066 0.000 0.824 240 L CB 0.555 42.664 42.059 0.084 0.000 1.221 240 L HN 0.492 nan 8.230 nan 0.000 0.418 241 I N 3.807 124.415 120.570 0.062 0.000 2.509 241 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 241 I C -0.167 176.001 176.117 0.085 0.000 1.020 241 I CA -0.154 61.181 61.300 0.057 0.000 1.088 241 I CB 2.271 40.291 38.000 0.032 0.000 1.267 241 I HN 0.489 nan 8.210 nan 0.000 0.430 242 T N 4.970 119.592 114.554 0.114 0.000 2.864 242 T HA 0.468 4.817 4.350 -0.001 0.000 0.299 242 T C -0.554 174.217 174.700 0.119 0.000 1.011 242 T CA -0.735 61.467 62.100 0.171 0.000 0.975 242 T CB 0.839 69.873 68.868 0.277 0.000 0.962 242 T HN 0.752 nan 8.240 nan 0.000 0.448 243 E N 3.063 123.351 120.200 0.146 0.000 2.299 243 E HA 0.744 5.094 4.350 -0.001 0.000 0.260 243 E C -0.740 175.991 176.600 0.218 0.000 0.944 243 E CA -1.226 55.278 56.400 0.174 0.000 0.815 243 E CB 2.007 31.834 29.700 0.212 0.000 1.252 243 E HN 0.332 nan 8.360 nan 0.000 0.418 244 R N 0.371 120.925 120.500 0.090 0.000 2.892 244 R HA 0.292 4.632 4.340 -0.001 0.000 0.265 244 R C -2.076 173.954 176.300 -0.450 0.000 1.025 244 R CA -2.225 53.793 56.100 -0.138 0.000 0.982 244 R CB 1.280 31.494 30.300 -0.143 0.000 1.185 244 R HN 0.375 nan 8.270 nan 0.000 0.484 245 P HA -0.193 nan 4.420 nan 0.000 0.220 245 P C 0.175 177.203 177.300 -0.453 0.000 1.144 245 P CA 1.358 63.765 63.100 -1.156 0.000 0.800 245 P CB 0.109 31.068 31.700 -1.235 0.000 0.772 246 D N -2.490 117.734 120.400 -0.292 0.000 2.340 246 D HA 0.088 4.728 4.640 -0.001 0.000 0.220 246 D C 1.531 177.865 176.300 0.056 0.000 1.039 246 D CA 0.645 54.556 54.000 -0.149 0.000 0.866 246 D CB -0.800 39.919 40.800 -0.134 0.000 0.913 246 D HN 0.226 nan 8.370 nan 0.000 0.523 247 G N 0.408 109.250 108.800 0.070 0.000 2.268 247 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.240 247 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.240 247 G C 0.514 175.437 174.900 0.037 0.000 1.010 247 G CA 0.375 45.538 45.100 0.105 0.000 0.618 247 G HN 0.890 nan 8.290 nan 0.000 0.516 248 S N 0.273 115.984 115.700 0.018 0.000 2.559 248 S HA 0.630 5.100 4.470 -0.001 0.000 0.282 248 S C 0.221 174.836 174.600 0.024 0.000 1.336 248 S CA 1.083 59.289 58.200 0.010 0.000 1.037 248 S CB 1.788 64.984 63.200 -0.007 0.000 0.853 248 S HN 2.196 nan 8.310 nan 0.000 0.523 249 A N 1.663 124.499 122.820 0.026 0.000 2.589 249 A HA 0.641 4.961 4.320 -0.001 0.000 0.296 249 A C -1.588 176.017 177.584 0.035 0.000 1.062 249 A CA -0.982 51.081 52.037 0.042 0.000 0.686 249 A CB 1.345 20.375 19.000 0.050 0.000 1.282 249 A HN 0.792 nan 8.150 nan 0.000 0.404 250 D N 0.830 121.257 120.400 0.046 0.000 2.256 250 D HA 0.661 5.301 4.640 -0.001 0.000 0.246 250 D C -0.900 175.425 176.300 0.043 0.000 1.042 250 D CA 0.112 54.136 54.000 0.039 0.000 0.841 250 D CB 1.968 42.793 40.800 0.040 0.000 1.223 250 D HN 0.310 nan 8.370 nan 0.000 0.470 251 I N 1.050 121.641 120.570 0.034 0.000 2.740 251 I HA 0.474 4.644 4.170 -0.001 0.000 0.303 251 I C -0.117 176.019 176.117 0.031 0.000 1.044 251 I CA -0.591 60.729 61.300 0.035 0.000 1.064 251 I CB 1.976 39.994 38.000 0.030 0.000 1.249 251 I HN 0.146 nan 8.210 nan 0.000 0.433 252 R N 3.111 123.631 120.500 0.034 0.000 2.536 252 R HA 0.752 5.091 4.340 -0.001 0.000 0.269 252 R C -1.658 174.663 176.300 0.035 0.000 1.113 252 R CA -0.637 55.481 56.100 0.030 0.000 0.948 252 R CB 1.627 31.944 30.300 0.027 0.000 1.237 252 R HN 0.753 nan 8.270 nan 0.000 0.441 253 A N 5.943 128.782 122.820 0.031 0.000 2.343 253 A HA 0.353 4.673 4.320 -0.001 0.000 0.305 253 A C -0.069 177.537 177.584 0.036 0.000 1.308 253 A CA -0.408 51.651 52.037 0.035 0.000 0.949 253 A CB -0.003 19.014 19.000 0.028 0.000 1.148 253 A HN 0.645 nan 8.150 nan 0.000 0.545 254 L N 1.421 122.673 121.223 0.048 0.000 2.464 254 L HA 0.297 4.636 4.340 -0.001 0.000 0.264 254 L C 1.101 177.999 176.870 0.047 0.000 1.199 254 L CA -0.120 54.749 54.840 0.049 0.000 0.818 254 L CB 1.023 43.120 42.059 0.064 0.000 1.102 254 L HN 0.630 nan 8.230 nan 0.000 0.473 255 T N 0.998 115.575 114.554 0.039 0.000 2.867 255 T HA 0.289 4.639 4.350 -0.001 0.000 0.282 255 T C -1.771 172.954 174.700 0.042 0.000 1.000 255 T CA -1.851 60.265 62.100 0.027 0.000 1.042 255 T CB 1.735 70.612 68.868 0.015 0.000 0.973 255 T HN 0.308 nan 8.240 nan 0.000 0.465 256 P HA -0.089 nan 4.420 nan 0.000 0.216 256 P C 1.463 178.798 177.300 0.057 0.000 1.154 256 P CA 1.185 64.319 63.100 0.057 0.000 0.865 256 P CB -0.052 31.648 31.700 -0.001 0.000 0.789 257 G N -0.384 108.435 108.800 0.032 0.000 2.462 257 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 257 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 257 G C 1.360 176.280 174.900 0.034 0.000 1.121 257 G CA 0.596 45.714 45.100 0.029 0.000 0.758 257 G HN 0.329 nan 8.290 nan 0.000 0.559 258 E N -0.191 120.032 120.200 0.038 0.000 2.285 258 E HA 0.105 4.455 4.350 -0.001 0.000 0.194 258 E C 2.443 179.072 176.600 0.048 0.000 0.997 258 E CA -0.193 56.230 56.400 0.038 0.000 0.845 258 E CB -0.054 29.668 29.700 0.036 0.000 0.782 258 E HN 0.394 nan 8.360 nan 0.000 0.491 259 L N 0.966 122.226 121.223 0.062 0.000 2.013 259 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 259 L C -0.606 176.292 176.870 0.046 0.000 1.073 259 L CA 1.539 56.415 54.840 0.060 0.000 0.753 259 L CB -1.661 40.449 42.059 0.085 0.000 0.890 259 L HN 0.115 nan 8.230 nan 0.000 0.432 260 P HA -0.249 nan 4.420 nan 0.000 0.214 260 P C 1.467 178.789 177.300 0.037 0.000 1.169 260 P CA 1.518 64.640 63.100 0.035 0.000 0.908 260 P CB -0.043 31.676 31.700 0.032 0.000 0.791 261 E N -0.338 119.883 120.200 0.033 0.000 2.160 261 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 261 E C 1.750 178.372 176.600 0.038 0.000 0.991 261 E CA 1.137 57.554 56.400 0.029 0.000 0.810 261 E CB -0.240 29.472 29.700 0.020 0.000 0.742 261 E HN -0.007 nan 8.360 nan 0.000 0.466 262 V N 1.356 121.304 119.914 0.056 0.000 2.239 262 V HA -0.247 3.873 4.120 -0.001 0.000 0.242 262 V C 2.500 178.703 176.094 0.182 0.000 1.038 262 V CA 1.598 63.955 62.300 0.096 0.000 1.002 262 V CB -0.435 31.457 31.823 0.116 0.000 0.641 262 V HN 0.304 nan 8.190 nan 0.000 0.449 263 I N 1.013 121.674 120.570 0.152 0.000 2.300 263 I HA -0.315 3.855 4.170 -0.001 0.000 0.252 263 I C 2.354 178.564 176.117 0.155 0.000 1.119 263 I CA 2.248 63.639 61.300 0.153 0.000 1.384 263 I CB -0.464 37.546 38.000 0.016 0.000 1.062 263 I HN 0.469 nan 8.210 nan 0.000 0.426 264 N N 0.541 119.296 118.700 0.093 0.000 2.278 264 N HA -0.156 4.584 4.740 -0.001 0.000 0.181 264 N C 1.767 177.305 175.510 0.047 0.000 1.023 264 N CA 1.252 54.339 53.050 0.063 0.000 0.862 264 N CB 0.092 38.602 38.487 0.038 0.000 1.003 264 N HN 0.120 nan 8.380 nan 0.000 0.431 265 E N -0.486 119.732 120.200 0.029 0.000 2.051 265 E HA 0.080 4.430 4.350 -0.001 0.000 0.189 265 E C 1.632 178.193 176.600 -0.065 0.000 0.979 265 E CA 0.492 56.885 56.400 -0.012 0.000 0.803 265 E CB -0.147 29.540 29.700 -0.022 0.000 0.761 265 E HN 0.197 nan 8.360 nan 0.000 0.451 266 L N -0.552 120.602 121.223 -0.115 0.000 2.068 266 L HA 0.012 4.352 4.340 -0.001 0.000 0.204 266 L C 1.346 177.899 176.870 -0.528 0.000 1.076 266 L CA 1.597 56.193 54.840 -0.408 0.000 0.753 266 L CB -0.560 41.142 42.059 -0.595 0.000 0.910 266 L HN 0.223 nan 8.230 nan 0.000 0.439 267 F N -0.443 119.486 119.950 -0.035 0.000 2.727 267 F HA 0.136 4.662 4.527 -0.000 0.000 0.302 267 F C 0.508 176.310 175.800 0.003 0.000 1.097 267 F CA -0.534 57.460 58.000 -0.010 0.000 1.330 267 F CB -0.087 38.888 39.000 -0.042 0.000 1.084 267 F HN 0.082 nan 8.300 nan 0.000 0.578 268 D N 1.528 121.995 120.400 0.112 0.000 2.723 268 D HA -0.205 4.435 4.640 -0.001 0.000 0.236 268 D C -0.245 176.101 176.300 0.076 0.000 1.138 268 D CA 0.743 54.790 54.000 0.078 0.000 0.676 268 D CB -1.321 39.519 40.800 0.065 0.000 1.069 268 D HN 0.276 nan 8.370 nan 0.000 0.430 269 I N 0.685 121.306 120.570 0.085 0.000 2.418 269 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 269 I C 0.312 176.449 176.117 0.033 0.000 1.008 269 I CA -0.597 60.733 61.300 0.050 0.000 1.104 269 I CB 1.851 39.873 38.000 0.037 0.000 1.264 269 I HN -0.226 nan 8.210 nan 0.000 0.438 270 E N 6.562 126.775 120.200 0.022 0.000 2.166 270 E HA 0.666 5.016 4.350 -0.001 0.000 0.275 270 E C -1.240 175.365 176.600 0.009 0.000 0.941 270 E CA -0.446 55.965 56.400 0.018 0.000 0.784 270 E CB 1.959 31.672 29.700 0.020 0.000 1.115 270 E HN 0.408 nan 8.360 nan 0.000 0.399 271 L N 4.253 125.480 121.223 0.008 0.000 2.381 271 L HA 0.540 4.880 4.340 -0.001 0.000 0.268 271 L C -2.251 174.624 176.870 0.009 0.000 0.997 271 L CA -2.399 52.443 54.840 0.004 0.000 0.818 271 L CB 1.707 43.764 42.059 -0.003 0.000 1.310 271 L HN 0.369 nan 8.230 nan 0.000 0.416 272 P HA 0.047 nan 4.420 nan 0.000 0.267 272 P C 0.854 178.162 177.300 0.013 0.000 1.200 272 P CA -0.080 63.026 63.100 0.011 0.000 0.772 272 P CB 0.807 32.513 31.700 0.010 0.000 0.855 273 G N 3.170 111.979 108.800 0.014 0.000 2.503 273 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.221 273 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.221 273 G C -1.081 173.830 174.900 0.018 0.000 1.131 273 G CA 0.910 46.020 45.100 0.016 0.000 0.756 273 G HN 0.469 nan 8.290 nan 0.000 0.572 274 P HA 0.020 nan 4.420 nan 0.000 0.214 274 P C 1.314 178.628 177.300 0.023 0.000 1.162 274 P CA 1.192 64.304 63.100 0.020 0.000 0.874 274 P CB 0.060 31.770 31.700 0.017 0.000 0.784 275 D N -0.474 119.937 120.400 0.019 0.000 2.158 275 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 275 D C 2.055 178.371 176.300 0.026 0.000 0.995 275 D CA 1.036 55.046 54.000 0.018 0.000 0.846 275 D CB -0.756 40.047 40.800 0.005 0.000 0.941 275 D HN 0.163 nan 8.370 nan 0.000 0.456 276 L N 0.931 122.169 121.223 0.026 0.000 2.012 276 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 276 L C 2.085 178.987 176.870 0.053 0.000 1.073 276 L CA 1.197 56.059 54.840 0.035 0.000 0.748 276 L CB -0.313 41.763 42.059 0.029 0.000 0.891 276 L HN -0.052 nan 8.230 nan 0.000 0.431 277 D N 0.086 120.513 120.400 0.045 0.000 2.104 277 D HA -0.189 4.450 4.640 -0.001 0.000 0.194 277 D C 2.203 178.542 176.300 0.066 0.000 0.994 277 D CA 1.538 55.567 54.000 0.048 0.000 0.830 277 D CB -0.177 40.643 40.800 0.034 0.000 0.959 277 D HN 0.338 nan 8.370 nan 0.000 0.452 278 A N 1.399 124.257 122.820 0.064 0.000 1.884 278 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 278 A C 2.192 179.863 177.584 0.145 0.000 1.197 278 A CA 1.190 53.276 52.037 0.082 0.000 0.637 278 A CB -0.743 18.293 19.000 0.060 0.000 0.827 278 A HN 0.150 nan 8.150 nan 0.000 0.450 279 L N -0.054 121.255 121.223 0.144 0.000 1.961 279 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 279 L C 2.572 179.668 176.870 0.376 0.000 1.072 279 L CA 2.635 57.621 54.840 0.243 0.000 0.749 279 L CB -2.002 40.119 42.059 0.103 0.000 0.889 279 L HN 0.481 nan 8.230 nan 0.000 0.432 280 T N -0.939 113.743 114.554 0.213 0.000 3.070 280 T HA -0.107 4.242 4.350 -0.001 0.000 0.270 280 T C 0.999 175.752 174.700 0.087 0.000 1.175 280 T CA 1.326 63.523 62.100 0.162 0.000 1.073 280 T CB -0.602 68.319 68.868 0.088 0.000 0.840 280 T HN 0.578 nan 8.240 nan 0.000 0.576 281 T N -2.553 112.056 114.554 0.092 0.000 3.732 281 T HA 0.379 4.729 4.350 -0.001 0.000 0.317 281 T C 0.989 175.670 174.700 -0.030 0.000 0.896 281 T CA -0.340 61.748 62.100 -0.020 0.000 0.976 281 T CB -0.270 68.594 68.868 -0.006 0.000 1.195 281 T HN 0.373 nan 8.240 nan 0.000 0.594 282 G N 1.137 109.993 108.800 0.093 0.000 2.744 282 G HA2 0.296 4.256 3.960 -0.001 0.000 0.257 282 G HA3 0.296 4.256 3.960 -0.001 0.000 0.257 282 G C 1.117 175.988 174.900 -0.048 0.000 1.244 282 G CA 0.227 45.429 45.100 0.171 0.000 0.916 282 G HN 0.264 nan 8.290 nan 0.000 0.564 283 S N -0.608 115.141 115.700 0.083 0.000 2.428 283 S HA -0.097 4.372 4.470 -0.001 0.000 0.230 283 S C 1.874 176.472 174.600 -0.004 0.000 1.014 283 S CA 1.706 59.914 58.200 0.013 0.000 0.957 283 S CB -0.373 62.863 63.200 0.061 0.000 0.784 283 S HN 0.721 nan 8.310 nan 0.000 0.499 284 W N 1.323 122.620 121.300 -0.004 0.000 2.331 284 W HA -0.025 4.635 4.660 -0.001 0.000 0.291 284 W C 0.544 177.061 176.519 -0.004 0.000 1.214 284 W CA 0.238 57.581 57.345 -0.004 0.000 1.228 284 W CB -1.167 28.291 29.460 -0.004 0.000 1.135 284 W HN 0.224 nan 8.180 nan 0.000 0.537 285 L N 2.143 122.755 121.223 -1.019 0.000 2.994 285 L HA 0.113 4.452 4.340 -0.001 0.000 0.256 285 L C 0.318 176.945 176.870 -0.406 0.000 1.315 285 L CA 0.831 55.095 54.840 -0.960 0.000 1.143 285 L CB -0.842 40.557 42.059 -1.099 0.000 1.530 285 L HN -0.030 nan 8.230 nan 0.000 0.422 286 E N 0.000 120.070 120.200 -0.217 0.000 2.725 286 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 286 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 286 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440