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_B 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 L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.315 176.300 0.025 0.000 2.045 5 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 5 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 6 D N -1.115 119.291 120.400 0.010 0.000 2.384 6 D HA 0.484 5.121 4.640 -0.005 0.000 0.250 6 D C -2.017 174.383 176.300 0.168 0.000 1.029 6 D CA -1.496 52.565 54.000 0.101 0.000 0.990 6 D CB 1.371 42.206 40.800 0.057 0.000 1.175 6 D HN -0.102 nan 8.370 nan 0.000 0.532 7 P HA -0.261 nan 4.420 nan 0.000 0.219 7 P C 1.186 178.451 177.300 -0.057 0.000 1.151 7 P CA 2.444 65.584 63.100 0.067 0.000 0.850 7 P CB -0.082 31.630 31.700 0.020 0.000 0.784 8 A N -1.658 121.101 122.820 -0.101 0.000 1.940 8 A HA -0.213 4.105 4.320 -0.005 0.000 0.219 8 A C 1.513 178.764 177.584 -0.555 0.000 1.176 8 A CA 1.549 53.395 52.037 -0.319 0.000 0.631 8 A CB -1.745 17.018 19.000 -0.395 0.000 0.814 8 A HN 0.230 nan 8.150 nan 0.000 0.446 9 Y N -0.526 119.417 120.300 -0.594 0.000 2.461 9 Y HA 0.184 4.731 4.550 -0.005 0.000 0.277 9 Y C 1.092 176.438 175.900 -0.924 0.000 1.182 9 Y CA -0.233 57.388 58.100 -0.799 0.000 1.276 9 Y CB -0.198 37.772 38.460 -0.817 0.000 1.087 9 Y HN 0.367 nan 8.280 nan 0.000 0.519 10 H N -3.091 115.795 119.070 -0.307 0.000 3.196 10 H HA 0.180 4.733 4.556 -0.005 0.000 0.303 10 H C -0.568 174.348 175.328 -0.686 0.000 1.605 10 H CA -1.376 54.415 56.048 -0.429 0.000 1.351 10 H CB 0.275 29.974 29.762 -0.104 0.000 1.860 10 H HN 0.173 nan 8.280 nan 0.000 0.697 11 W N -0.354 121.047 121.300 0.169 0.000 2.846 11 W HA 0.274 4.932 4.660 -0.003 0.000 0.391 11 W C -0.233 176.314 176.519 0.047 0.000 1.011 11 W CA -0.351 57.041 57.345 0.077 0.000 1.832 11 W CB -0.155 29.335 29.460 0.051 0.000 1.151 11 W HN 0.595 nan 8.180 nan 0.000 0.582 12 N N -0.192 118.613 118.700 0.175 0.000 2.756 12 N HA -0.194 4.543 4.740 -0.005 0.000 0.248 12 N C 1.332 176.898 175.510 0.095 0.000 1.062 12 N CA 0.046 53.162 53.050 0.110 0.000 0.696 12 N CB -1.082 37.462 38.487 0.095 0.000 0.946 12 N HN 0.406 nan 8.380 nan 0.000 0.548 13 G N 0.586 109.443 108.800 0.094 0.000 2.469 13 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.219 13 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.219 13 G C 1.609 176.528 174.900 0.031 0.000 1.150 13 G CA 1.155 46.285 45.100 0.051 0.000 0.763 13 G HN 0.605 nan 8.290 nan 0.000 0.561 14 A N 0.753 123.591 122.820 0.031 0.000 1.986 14 A HA -0.063 4.255 4.320 -0.005 0.000 0.220 14 A C 2.020 179.622 177.584 0.030 0.000 1.171 14 A CA 1.792 53.844 52.037 0.025 0.000 0.640 14 A CB -0.327 18.684 19.000 0.019 0.000 0.811 14 A HN 0.494 nan 8.150 nan 0.000 0.451 15 E N -1.406 118.815 120.200 0.035 0.000 2.463 15 E HA 0.169 4.516 4.350 -0.005 0.000 0.191 15 E C -0.421 176.203 176.600 0.039 0.000 1.083 15 E CA -0.335 56.088 56.400 0.038 0.000 0.872 15 E CB -0.048 29.677 29.700 0.042 0.000 0.966 15 E HN 0.499 nan 8.360 nan 0.000 0.491 16 L N 0.711 121.952 121.223 0.030 0.000 2.329 16 L HA 0.272 4.610 4.340 -0.005 0.000 0.279 16 L C -0.606 176.294 176.870 0.050 0.000 1.014 16 L CA -0.592 54.262 54.840 0.023 0.000 0.814 16 L CB 1.632 43.671 42.059 -0.033 0.000 1.257 16 L HN -0.264 nan 8.230 nan 0.000 0.424 17 D N 4.080 124.530 120.400 0.084 0.000 2.470 17 D HA 0.015 4.652 4.640 -0.005 0.000 0.226 17 D C 1.166 177.551 176.300 0.141 0.000 1.196 17 D CA -0.060 54.009 54.000 0.115 0.000 0.979 17 D CB 0.659 41.555 40.800 0.159 0.000 1.059 17 D HN 0.642 nan 8.370 nan 0.000 0.515 18 L N 3.969 125.263 121.223 0.118 0.000 2.013 18 L HA -0.214 4.123 4.340 -0.005 0.000 0.212 18 L C 1.536 178.525 176.870 0.198 0.000 1.073 18 L CA 1.899 56.832 54.840 0.156 0.000 0.753 18 L CB -0.157 41.967 42.059 0.109 0.000 0.890 18 L HN 0.317 nan 8.230 nan 0.000 0.432 19 D N -0.477 120.013 120.400 0.150 0.000 2.077 19 D HA -0.155 4.482 4.640 -0.005 0.000 0.196 19 D C 2.184 178.564 176.300 0.133 0.000 0.986 19 D CA 1.595 55.676 54.000 0.135 0.000 0.829 19 D CB -0.418 40.445 40.800 0.104 0.000 0.983 19 D HN 0.439 nan 8.370 nan 0.000 0.453 20 A N 0.588 123.494 122.820 0.142 0.000 1.940 20 A HA -0.281 4.036 4.320 -0.005 0.000 0.221 20 A C 2.237 179.875 177.584 0.091 0.000 1.190 20 A CA 1.960 54.077 52.037 0.133 0.000 0.647 20 A CB -1.212 17.907 19.000 0.199 0.000 0.821 20 A HN 0.393 nan 8.150 nan 0.000 0.457 21 Y N 0.307 120.622 120.300 0.025 0.000 2.109 21 Y HA -0.096 4.453 4.550 -0.002 0.000 0.285 21 Y C 1.992 177.932 175.900 0.068 0.000 1.131 21 Y CA 1.801 59.915 58.100 0.022 0.000 1.121 21 Y CB -0.496 37.985 38.460 0.035 0.000 0.987 21 Y HN 0.192 nan 8.280 nan 0.000 0.495 22 L N 0.001 121.207 121.223 -0.028 0.000 2.187 22 L HA -0.233 4.105 4.340 -0.005 0.000 0.213 22 L C 2.619 179.489 176.870 0.001 0.000 1.100 22 L CA 1.094 55.926 54.840 -0.014 0.000 0.765 22 L CB -0.902 41.309 42.059 0.253 0.000 0.904 22 L HN 0.409 nan 8.230 nan 0.000 0.437 23 A N -0.516 122.301 122.820 -0.004 0.000 1.930 23 A HA -0.128 4.189 4.320 -0.005 0.000 0.215 23 A C 2.430 179.985 177.584 -0.048 0.000 1.176 23 A CA 0.666 52.704 52.037 0.001 0.000 0.632 23 A CB -0.328 18.688 19.000 0.026 0.000 0.819 23 A HN 0.168 nan 8.150 nan 0.000 0.445 24 R N 1.157 121.594 120.500 -0.106 0.000 2.088 24 R HA -0.156 4.181 4.340 -0.005 0.000 0.232 24 R C 1.980 178.189 176.300 -0.152 0.000 1.136 24 R CA 2.278 58.299 56.100 -0.131 0.000 0.926 24 R CB -1.049 29.154 30.300 -0.162 0.000 0.837 24 R HN 0.738 nan 8.270 nan 0.000 0.429 25 I N -2.328 118.085 120.570 -0.261 0.000 3.083 25 I HA 0.143 4.310 4.170 -0.005 0.000 0.273 25 I C 1.003 177.098 176.117 -0.036 0.000 1.297 25 I CA 1.117 62.310 61.300 -0.178 0.000 1.452 25 I CB -0.445 37.417 38.000 -0.230 0.000 1.078 25 I HN 0.326 nan 8.210 nan 0.000 0.484 26 G N 1.509 110.301 108.800 -0.013 0.000 2.160 26 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.244 26 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.244 26 G C -0.049 174.910 174.900 0.099 0.000 1.022 26 G CA 0.128 45.251 45.100 0.037 0.000 0.741 26 G HN 0.528 nan 8.290 nan 0.000 0.508 27 F N 0.738 120.676 119.950 -0.019 0.000 2.389 27 F HA 0.587 5.115 4.527 0.001 0.000 0.337 27 F C 0.688 176.504 175.800 0.027 0.000 1.112 27 F CA 0.023 58.038 58.000 0.026 0.000 1.192 27 F CB 1.566 40.582 39.000 0.026 0.000 1.185 27 F HN 0.534 nan 8.300 nan 0.000 0.552 28 A N 3.902 126.040 122.820 -1.137 0.000 2.474 28 A HA 0.449 4.766 4.320 -0.005 0.000 0.249 28 A C 0.377 177.447 177.584 -0.858 0.000 0.891 28 A CA 0.134 51.709 52.037 -0.770 0.000 1.135 28 A CB -0.963 17.845 19.000 -0.321 0.000 1.191 28 A HN 1.017 nan 8.150 nan 0.000 0.471 29 G N -0.241 107.594 108.800 -1.608 0.000 2.494 29 G HA2 0.415 4.372 3.960 -0.005 0.000 0.270 29 G HA3 0.415 4.372 3.960 -0.005 0.000 0.270 29 G C -0.016 174.815 174.900 -0.116 0.000 1.423 29 G CA -0.168 44.600 45.100 -0.554 0.000 1.055 29 G HN 0.441 nan 8.290 nan 0.000 0.536 30 E N -0.219 120.053 120.200 0.122 0.000 2.316 30 E HA 0.140 4.487 4.350 -0.005 0.000 0.275 30 E C 0.021 176.767 176.600 0.243 0.000 1.029 30 E CA -0.360 56.120 56.400 0.135 0.000 0.871 30 E CB 0.423 30.171 29.700 0.079 0.000 1.022 30 E HN 0.260 nan 8.360 nan 0.000 0.418 31 R N 3.202 123.810 120.500 0.181 0.000 3.268 31 R HA 0.333 4.671 4.340 -0.005 0.000 0.217 31 R C -0.752 175.565 176.300 0.029 0.000 1.568 31 R CA -0.027 56.166 56.100 0.155 0.000 1.322 31 R CB 0.199 30.581 30.300 0.137 0.000 1.280 31 R HN 0.423 nan 8.270 nan 0.000 0.667 32 A N 2.526 125.330 122.820 -0.026 0.000 2.605 32 A HA 0.403 4.721 4.320 -0.005 0.000 0.294 32 A C -2.677 174.676 177.584 -0.385 0.000 1.062 32 A CA -1.438 50.503 52.037 -0.161 0.000 0.682 32 A CB 1.586 20.532 19.000 -0.090 0.000 1.278 32 A HN 0.223 nan 8.150 nan 0.000 0.410 33 P HA 0.135 nan 4.420 nan 0.000 0.244 33 P C 0.060 177.092 177.300 -0.446 0.000 1.723 33 P CA 0.703 63.094 63.100 -1.182 0.000 1.110 33 P CB -0.684 30.506 31.700 -0.850 0.000 1.972 34 T N -1.173 113.295 114.554 -0.142 0.000 2.942 34 T HA 0.269 4.616 4.350 -0.005 0.000 0.289 34 T C 0.961 175.765 174.700 0.174 0.000 1.044 34 T CA -0.900 61.229 62.100 0.049 0.000 1.023 34 T CB 1.436 70.325 68.868 0.036 0.000 1.123 34 T HN -0.030 nan 8.240 nan 0.000 0.512 35 L N 2.018 123.268 121.223 0.045 0.000 2.012 35 L HA 0.124 4.461 4.340 -0.005 0.000 0.210 35 L C 2.769 179.581 176.870 -0.097 0.000 1.073 35 L CA 2.602 57.363 54.840 -0.132 0.000 0.748 35 L CB -1.534 40.406 42.059 -0.199 0.000 0.891 35 L HN 0.946 nan 8.230 nan 0.000 0.431 36 A N -1.619 121.194 122.820 -0.012 0.000 1.917 36 A HA -0.243 4.074 4.320 -0.005 0.000 0.219 36 A C 2.286 179.936 177.584 0.110 0.000 1.182 36 A CA 2.479 54.532 52.037 0.028 0.000 0.633 36 A CB -1.278 17.748 19.000 0.044 0.000 0.819 36 A HN 0.541 nan 8.150 nan 0.000 0.448 37 T N -0.261 114.404 114.554 0.185 0.000 2.821 37 T HA -0.079 4.268 4.350 -0.005 0.000 0.267 37 T C 1.787 176.589 174.700 0.170 0.000 1.046 37 T CA 1.346 63.624 62.100 0.296 0.000 1.139 37 T CB -0.274 68.802 68.868 0.346 0.000 0.871 37 T HN 0.308 nan 8.240 nan 0.000 0.454 38 L N 1.248 122.520 121.223 0.080 0.000 2.093 38 L HA 0.063 4.400 4.340 -0.005 0.000 0.208 38 L C 2.365 179.178 176.870 -0.095 0.000 1.085 38 L CA 1.645 56.341 54.840 -0.240 0.000 0.755 38 L CB -0.413 41.374 42.059 -0.453 0.000 0.904 38 L HN 0.050 nan 8.230 nan 0.000 0.435 39 R N -0.740 119.726 120.500 -0.056 0.000 2.092 39 R HA -0.137 4.201 4.340 -0.005 0.000 0.231 39 R C 2.229 178.614 176.300 0.141 0.000 1.119 39 R CA 1.467 57.572 56.100 0.007 0.000 0.970 39 R CB -0.231 30.049 30.300 -0.034 0.000 0.864 39 R HN 0.488 nan 8.270 nan 0.000 0.440 40 E N 0.589 120.911 120.200 0.202 0.000 2.158 40 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 40 E C 1.897 178.736 176.600 0.398 0.000 0.982 40 E CA 0.434 57.042 56.400 0.347 0.000 0.823 40 E CB 0.186 30.163 29.700 0.462 0.000 0.766 40 E HN 0.254 nan 8.360 nan 0.000 0.468 41 L N 0.107 121.463 121.223 0.221 0.000 2.017 41 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 41 L C 2.463 179.589 176.870 0.425 0.000 1.073 41 L CA 0.777 55.726 54.840 0.182 0.000 0.745 41 L CB -0.368 41.642 42.059 -0.083 0.000 0.894 41 L HN 0.065 nan 8.230 nan 0.000 0.432 42 V N -1.021 119.095 119.914 0.337 0.000 2.407 42 V HA -0.321 3.796 4.120 -0.005 0.000 0.248 42 V C 2.196 178.389 176.094 0.164 0.000 1.055 42 V CA 1.804 64.170 62.300 0.111 0.000 1.049 42 V CB -0.629 31.214 31.823 0.034 0.000 0.662 42 V HN 0.426 nan 8.190 nan 0.000 0.455 43 Y N 1.128 121.511 120.300 0.138 0.000 2.163 43 Y HA -0.154 4.392 4.550 -0.007 0.000 0.288 43 Y C 2.697 178.695 175.900 0.163 0.000 1.136 43 Y CA 1.566 59.759 58.100 0.154 0.000 1.147 43 Y CB -0.129 38.420 38.460 0.148 0.000 0.987 43 Y HN 0.016 nan 8.280 nan 0.000 0.509 44 R N -0.665 119.959 120.500 0.206 0.000 2.092 44 R HA -0.156 4.181 4.340 -0.005 0.000 0.231 44 R C 2.145 178.465 176.300 0.034 0.000 1.119 44 R CA 1.816 57.967 56.100 0.085 0.000 0.970 44 R CB -1.272 29.178 30.300 0.249 0.000 0.864 44 R HN 0.566 nan 8.270 nan 0.000 0.440 45 H N 0.487 119.583 119.070 0.044 0.000 2.307 45 H HA -0.081 4.472 4.556 -0.005 0.000 0.303 45 H C 1.952 177.267 175.328 -0.023 0.000 1.073 45 H CA 2.660 58.729 56.048 0.034 0.000 1.338 45 H CB 0.043 29.865 29.762 0.099 0.000 1.389 45 H HN 0.267 nan 8.280 nan 0.000 0.503 46 T N -2.237 112.401 114.554 0.140 0.000 2.803 46 T HA -0.176 4.171 4.350 -0.005 0.000 0.269 46 T C 1.795 176.571 174.700 0.127 0.000 1.052 46 T CA 1.602 63.779 62.100 0.129 0.000 1.136 46 T CB -0.856 68.090 68.868 0.130 0.000 0.864 46 T HN 0.535 nan 8.240 nan 0.000 0.467 47 T N -2.168 112.364 114.554 -0.036 0.000 3.145 47 T HA 0.767 5.114 4.350 -0.005 0.000 0.255 47 T C 1.408 176.029 174.700 -0.132 0.000 1.039 47 T CA 0.035 62.044 62.100 -0.151 0.000 0.928 47 T CB 0.237 68.880 68.868 -0.376 0.000 1.029 47 T HN 0.508 nan 8.240 nan 0.000 0.554 48 A N 1.327 124.078 122.820 -0.116 0.000 1.971 48 A HA 0.540 4.858 4.320 -0.005 0.000 0.200 48 A C 0.553 178.069 177.584 -0.113 0.000 1.658 48 A CA -0.183 51.788 52.037 -0.110 0.000 0.962 48 A CB 0.346 19.265 19.000 -0.135 0.000 1.053 48 A HN 0.432 nan 8.150 nan 0.000 0.533 49 I N 1.956 122.418 120.570 -0.180 0.000 2.471 49 I HA 0.281 4.448 4.170 -0.005 0.000 0.286 49 I C -2.515 173.587 176.117 -0.025 0.000 1.079 49 I CA -2.408 58.807 61.300 -0.141 0.000 1.398 49 I CB 0.013 37.856 38.000 -0.262 0.000 1.403 49 I HN 0.034 nan 8.210 nan 0.000 0.530 50 P HA 0.178 nan 4.420 nan 0.000 0.274 50 P C -0.879 176.494 177.300 0.121 0.000 1.256 50 P CA -0.173 62.983 63.100 0.094 0.000 0.795 50 P CB 0.532 32.290 31.700 0.096 0.000 1.038 51 F N 1.370 121.328 119.950 0.014 0.000 2.467 51 F HA 0.443 4.967 4.527 -0.005 0.000 0.336 51 F C -0.259 175.502 175.800 -0.065 0.000 1.123 51 F CA -0.475 57.520 58.000 -0.008 0.000 0.964 51 F CB 1.069 40.061 39.000 -0.013 0.000 1.136 51 F HN 0.389 nan 8.300 nan 0.000 0.447 52 E N 2.997 123.027 120.200 -0.285 0.000 2.445 52 E HA 0.384 4.731 4.350 -0.005 0.000 0.279 52 E C -1.472 175.001 176.600 -0.211 0.000 1.018 52 E CA -0.948 55.358 56.400 -0.157 0.000 0.816 52 E CB 1.519 31.134 29.700 -0.142 0.000 1.356 52 E HN 0.410 nan 8.360 nan 0.000 0.462 53 N N 1.140 119.811 118.700 -0.048 0.000 2.307 53 N HA 0.109 4.846 4.740 -0.005 0.000 0.248 53 N C 0.402 175.901 175.510 -0.019 0.000 1.322 53 N CA -0.250 52.847 53.050 0.078 0.000 0.861 53 N CB -0.180 38.480 38.487 0.289 0.000 1.303 53 N HN 0.587 nan 8.380 nan 0.000 0.498 54 L N 0.228 121.395 121.223 -0.093 0.000 2.079 54 L HA -0.108 4.229 4.340 -0.005 0.000 0.210 54 L C 2.100 178.931 176.870 -0.064 0.000 1.081 54 L CA 1.299 56.079 54.840 -0.100 0.000 0.752 54 L CB -0.224 41.770 42.059 -0.108 0.000 0.896 54 L HN 0.121 nan 8.230 nan 0.000 0.433 55 E N 0.411 120.574 120.200 -0.062 0.000 2.038 55 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 55 E C 2.334 178.935 176.600 0.001 0.000 1.000 55 E CA 1.546 57.924 56.400 -0.035 0.000 0.803 55 E CB -0.421 29.248 29.700 -0.053 0.000 0.750 55 E HN 0.467 nan 8.360 nan 0.000 0.448 56 A N 1.183 124.026 122.820 0.039 0.000 1.892 56 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 56 A C 2.688 180.287 177.584 0.025 0.000 1.188 56 A CA 1.872 53.954 52.037 0.074 0.000 0.631 56 A CB -0.912 18.192 19.000 0.173 0.000 0.822 56 A HN 0.144 nan 8.150 nan 0.000 0.447 57 V N 0.307 120.215 119.914 -0.010 0.000 2.233 57 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 57 V C 2.159 178.242 176.094 -0.020 0.000 1.050 57 V CA 2.027 64.297 62.300 -0.051 0.000 1.010 57 V CB -0.734 31.007 31.823 -0.137 0.000 0.637 57 V HN 0.603 nan 8.190 nan 0.000 0.444 58 L N 1.032 122.245 121.223 -0.018 0.000 2.821 58 L HA 0.159 4.497 4.340 -0.005 0.000 0.254 58 L C 1.580 178.457 176.870 0.013 0.000 1.151 58 L CA 0.621 55.463 54.840 0.003 0.000 0.937 58 L CB -1.571 40.486 42.059 -0.003 0.000 1.141 58 L HN 0.575 nan 8.230 nan 0.000 0.425 59 G N 0.928 109.737 108.800 0.015 0.000 2.379 59 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.297 59 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.297 59 G C 0.384 175.298 174.900 0.023 0.000 1.004 59 G CA 0.275 45.387 45.100 0.020 0.000 0.921 59 G HN 0.493 nan 8.290 nan 0.000 0.511 60 R N 0.143 120.656 120.500 0.022 0.000 2.720 60 R HA 0.500 4.837 4.340 -0.005 0.000 0.272 60 R C -1.972 174.349 176.300 0.035 0.000 0.991 60 R CA -1.784 54.330 56.100 0.024 0.000 1.010 60 R CB 1.528 31.836 30.300 0.013 0.000 1.141 60 R HN 0.163 nan 8.270 nan 0.000 0.494 61 P HA 0.031 nan 4.420 nan 0.000 0.271 61 P C -0.625 176.705 177.300 0.049 0.000 1.233 61 P CA -0.127 63.008 63.100 0.059 0.000 0.789 61 P CB 0.704 32.436 31.700 0.055 0.000 0.951 62 V N 2.198 122.157 119.914 0.075 0.000 2.380 62 V HA 0.245 4.363 4.120 -0.005 0.000 0.268 62 V C 0.749 176.886 176.094 0.072 0.000 1.008 62 V CA -0.528 61.803 62.300 0.052 0.000 0.823 62 V CB 0.442 32.320 31.823 0.091 0.000 1.053 62 V HN 0.490 nan 8.190 nan 0.000 0.446 63 R N 3.016 123.544 120.500 0.046 0.000 2.582 63 R HA 0.484 4.821 4.340 -0.005 0.000 0.271 63 R C 0.341 176.677 176.300 0.060 0.000 1.078 63 R CA -0.296 55.836 56.100 0.053 0.000 1.127 63 R CB 1.076 31.399 30.300 0.039 0.000 1.038 63 R HN 0.535 nan 8.270 nan 0.000 0.500 64 L N 1.770 123.037 121.223 0.073 0.000 3.014 64 L HA 0.121 4.459 4.340 -0.005 0.000 0.263 64 L C -0.031 176.894 176.870 0.093 0.000 1.207 64 L CA -0.240 54.658 54.840 0.098 0.000 1.017 64 L CB -0.055 42.082 42.059 0.130 0.000 1.360 64 L HN 0.690 nan 8.230 nan 0.000 0.560 65 D N 0.048 120.488 120.400 0.068 0.000 2.308 65 D HA 0.057 4.694 4.640 -0.005 0.000 0.251 65 D C 1.147 177.485 176.300 0.063 0.000 1.127 65 D CA -0.554 53.483 54.000 0.062 0.000 0.876 65 D CB 2.397 43.223 40.800 0.044 0.000 1.176 65 D HN -0.126 nan 8.370 nan 0.000 0.446 66 L N 2.694 123.958 121.223 0.067 0.000 2.197 66 L HA -0.233 4.104 4.340 -0.005 0.000 0.215 66 L C 2.628 179.534 176.870 0.059 0.000 1.095 66 L CA 2.068 56.944 54.840 0.060 0.000 0.764 66 L CB -1.023 41.069 42.059 0.056 0.000 0.897 66 L HN 0.724 nan 8.230 nan 0.000 0.436 67 A N -1.409 121.445 122.820 0.057 0.000 1.841 67 A HA -0.192 4.125 4.320 -0.005 0.000 0.214 67 A C 2.395 180.017 177.584 0.064 0.000 1.195 67 A CA 2.221 54.294 52.037 0.060 0.000 0.611 67 A CB -1.047 17.981 19.000 0.047 0.000 0.835 67 A HN 0.387 nan 8.150 nan 0.000 0.443 68 T N 0.822 115.407 114.554 0.052 0.000 2.652 68 T HA -0.151 4.196 4.350 -0.005 0.000 0.267 68 T C 1.848 176.575 174.700 0.046 0.000 1.039 68 T CA 1.657 63.784 62.100 0.044 0.000 1.153 68 T CB -0.536 68.353 68.868 0.035 0.000 0.863 68 T HN 0.352 nan 8.240 nan 0.000 0.428 69 L N 0.722 121.973 121.223 0.047 0.000 2.043 69 L HA -0.217 4.120 4.340 -0.005 0.000 0.212 69 L C 2.920 179.821 176.870 0.052 0.000 1.075 69 L CA 1.618 56.484 54.840 0.043 0.000 0.752 69 L CB -0.693 41.397 42.059 0.052 0.000 0.891 69 L HN 0.381 nan 8.230 nan 0.000 0.432 70 Q N -0.370 119.472 119.800 0.070 0.000 2.079 70 Q HA -0.194 4.144 4.340 -0.005 0.000 0.200 70 Q C 1.890 177.961 176.000 0.119 0.000 0.974 70 Q CA 1.415 57.267 55.803 0.081 0.000 0.840 70 Q CB -0.117 28.694 28.738 0.120 0.000 0.898 70 Q HN 0.482 nan 8.270 nan 0.000 0.430 71 D N 0.671 121.166 120.400 0.158 0.000 2.123 71 D HA -0.159 4.479 4.640 -0.005 0.000 0.196 71 D C 1.679 178.047 176.300 0.114 0.000 0.992 71 D CA 1.210 55.319 54.000 0.182 0.000 0.833 71 D CB -0.024 40.842 40.800 0.109 0.000 0.954 71 D HN 0.162 nan 8.370 nan 0.000 0.455 72 K N 0.230 120.666 120.400 0.060 0.000 2.044 72 K HA 0.026 4.343 4.320 -0.005 0.000 0.204 72 K C 2.092 178.697 176.600 0.009 0.000 1.049 72 K CA 0.517 56.818 56.287 0.024 0.000 0.945 72 K CB 0.115 32.611 32.500 -0.006 0.000 0.724 72 K HN 0.064 nan 8.250 nan 0.000 0.440 73 L N 0.444 121.672 121.223 0.009 0.000 2.375 73 L HA 0.014 4.351 4.340 -0.005 0.000 0.215 73 L C 1.830 178.687 176.870 -0.022 0.000 1.108 73 L CA 0.287 55.128 54.840 0.000 0.000 0.830 73 L CB 0.417 42.497 42.059 0.035 0.000 0.959 73 L HN 0.042 nan 8.230 nan 0.000 0.457 74 V N -2.254 117.616 119.914 -0.075 0.000 3.212 74 V HA 0.027 4.144 4.120 -0.005 0.000 0.244 74 V C 1.212 177.101 176.094 -0.341 0.000 1.151 74 V CA 0.449 62.614 62.300 -0.225 0.000 1.119 74 V CB -0.080 31.536 31.823 -0.344 0.000 0.838 74 V HN 0.375 nan 8.190 nan 0.000 0.470 75 H N 0.105 119.203 119.070 0.046 0.000 2.472 75 H HA 0.634 5.187 4.556 -0.005 0.000 0.287 75 H C -0.166 175.176 175.328 0.022 0.000 1.112 75 H CA 0.187 56.255 56.048 0.033 0.000 1.021 75 H CB 0.821 30.604 29.762 0.035 0.000 1.635 75 H HN 0.340 nan 8.280 nan 0.000 0.559 76 S N 0.085 115.835 115.700 0.083 0.000 2.615 76 S HA 0.328 4.795 4.470 -0.005 0.000 0.269 76 S C 0.132 174.748 174.600 0.027 0.000 1.161 76 S CA -0.924 57.310 58.200 0.056 0.000 0.817 76 S CB 2.366 65.594 63.200 0.046 0.000 1.131 76 S HN 0.228 nan 8.310 nan 0.000 0.467 77 R N 1.727 122.241 120.500 0.023 0.000 4.390 77 R HA 0.362 4.699 4.340 -0.005 0.000 0.229 77 R C -0.421 175.886 176.300 0.010 0.000 1.674 77 R CA -0.142 55.968 56.100 0.017 0.000 1.526 77 R CB -0.299 30.014 30.300 0.022 0.000 1.418 77 R HN 0.299 nan 8.270 nan 0.000 0.790 78 R N -1.033 119.466 120.500 -0.001 0.000 2.855 78 R HA 0.614 4.951 4.340 -0.005 0.000 0.266 78 R C 0.207 176.488 176.300 -0.032 0.000 1.034 78 R CA -0.844 55.245 56.100 -0.018 0.000 0.944 78 R CB 1.715 32.000 30.300 -0.026 0.000 1.219 78 R HN 0.381 nan 8.270 nan 0.000 0.474 79 G N -1.326 107.438 108.800 -0.061 0.000 3.243 79 G HA2 0.744 4.702 3.960 -0.005 0.000 0.248 79 G HA3 0.744 4.702 3.960 -0.005 0.000 0.248 79 G C -0.827 173.970 174.900 -0.171 0.000 1.267 79 G CA -0.203 44.845 45.100 -0.085 0.000 0.906 79 G HN 0.679 nan 8.290 nan 0.000 0.592 80 G N -2.183 106.459 108.800 -0.263 0.000 2.489 80 G HA2 0.608 4.566 3.960 -0.005 0.000 0.305 80 G HA3 0.608 4.566 3.960 -0.005 0.000 0.305 80 G C -1.177 173.340 174.900 -0.639 0.000 1.311 80 G CA -0.106 44.728 45.100 -0.442 0.000 0.813 80 G HN 1.021 nan 8.290 nan 0.000 0.480 81 Y N -1.216 118.801 120.300 -0.473 0.000 2.780 81 Y HA 0.534 5.082 4.550 -0.005 0.000 0.340 81 Y C 2.358 178.117 175.900 -0.235 0.000 1.216 81 Y CA -0.880 56.825 58.100 -0.658 0.000 1.245 81 Y CB -0.803 37.428 38.460 -0.382 0.000 1.492 81 Y HN 0.878 nan 8.280 nan 0.000 0.660 82 C N -0.754 118.665 119.300 0.200 0.000 2.328 82 C HA -0.318 4.140 4.460 -0.005 0.000 0.276 82 C C 2.312 177.202 174.990 -0.167 0.000 1.173 82 C CA 1.371 60.370 59.018 -0.032 0.000 1.774 82 C CB -2.046 25.577 27.740 -0.194 0.000 2.009 82 C HN 0.812 nan 8.230 nan 0.000 0.436 83 Y N 2.185 122.496 120.300 0.019 0.000 2.081 83 Y HA -0.156 4.391 4.550 -0.004 0.000 0.280 83 Y C 2.685 178.589 175.900 0.006 0.000 1.163 83 Y CA 2.220 60.276 58.100 -0.072 0.000 1.135 83 Y CB -1.105 37.389 38.460 0.056 0.000 0.970 83 Y HN 0.503 nan 8.280 nan 0.000 0.498 84 E N -0.337 119.986 120.200 0.204 0.000 2.085 84 E HA -0.223 4.124 4.350 -0.005 0.000 0.194 84 E C 2.004 178.644 176.600 0.067 0.000 0.994 84 E CA 1.252 57.698 56.400 0.077 0.000 0.801 84 E CB -0.219 29.437 29.700 -0.074 0.000 0.743 84 E HN 0.480 nan 8.360 nan 0.000 0.453 85 N N 0.312 119.043 118.700 0.052 0.000 2.171 85 N HA -0.095 4.642 4.740 -0.005 0.000 0.184 85 N C 1.762 177.257 175.510 -0.025 0.000 1.021 85 N CA 1.191 54.298 53.050 0.094 0.000 0.854 85 N CB -0.153 38.409 38.487 0.124 0.000 0.994 85 N HN 0.104 nan 8.380 nan 0.000 0.426 86 A N 0.695 123.455 122.820 -0.100 0.000 1.930 86 A HA 0.040 4.357 4.320 -0.005 0.000 0.217 86 A C 2.314 179.855 177.584 -0.073 0.000 1.175 86 A CA 1.735 53.671 52.037 -0.168 0.000 0.627 86 A CB -0.992 17.809 19.000 -0.330 0.000 0.815 86 A HN 0.354 nan 8.150 nan 0.000 0.443 87 G N -0.608 108.223 108.800 0.050 0.000 2.443 87 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.219 87 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.219 87 G C 1.415 176.352 174.900 0.061 0.000 1.131 87 G CA 1.165 46.354 45.100 0.149 0.000 0.775 87 G HN 0.417 nan 8.290 nan 0.000 0.547 88 L N -0.697 120.537 121.223 0.019 0.000 2.084 88 L HA 0.355 4.692 4.340 -0.005 0.000 0.202 88 L C 2.351 179.102 176.870 -0.198 0.000 1.074 88 L CA 1.078 55.880 54.840 -0.064 0.000 0.757 88 L CB -0.786 41.287 42.059 0.022 0.000 0.918 88 L HN 0.172 nan 8.230 nan 0.000 0.444 89 F N 0.361 120.121 119.950 -0.318 0.000 2.202 89 F HA -0.189 4.334 4.527 -0.006 0.000 0.301 89 F C 2.245 177.830 175.800 -0.358 0.000 1.082 89 F CA 1.307 59.074 58.000 -0.388 0.000 1.313 89 F CB -0.425 38.278 39.000 -0.494 0.000 1.024 89 F HN 0.182 nan 8.300 nan 0.000 0.495 90 A N -0.065 122.585 122.820 -0.283 0.000 1.873 90 A HA 0.007 4.324 4.320 -0.005 0.000 0.215 90 A C 2.430 179.859 177.584 -0.258 0.000 1.186 90 A CA 1.476 53.229 52.037 -0.473 0.000 0.616 90 A CB -1.470 17.002 19.000 -0.881 0.000 0.823 90 A HN 0.397 nan 8.150 nan 0.000 0.442 91 A N 0.019 122.765 122.820 -0.123 0.000 1.908 91 A HA 0.102 4.419 4.320 -0.005 0.000 0.218 91 A C 2.494 179.989 177.584 -0.148 0.000 1.181 91 A CA 2.302 54.314 52.037 -0.042 0.000 0.627 91 A CB -1.037 17.937 19.000 -0.044 0.000 0.818 91 A HN 1.011 nan 8.150 nan 0.000 0.445 92 A N -0.108 122.516 122.820 -0.327 0.000 1.835 92 A HA -0.051 4.267 4.320 -0.005 0.000 0.215 92 A C 2.163 179.592 177.584 -0.259 0.000 1.199 92 A CA 1.477 53.306 52.037 -0.347 0.000 0.615 92 A CB -0.815 17.855 19.000 -0.549 0.000 0.838 92 A HN 0.462 nan 8.150 nan 0.000 0.444 93 L N -0.610 120.359 121.223 -0.423 0.000 2.021 93 L HA -0.313 4.024 4.340 -0.005 0.000 0.215 93 L C 2.754 179.659 176.870 0.059 0.000 1.074 93 L CA 2.306 57.000 54.840 -0.243 0.000 0.760 93 L CB -0.710 41.079 42.059 -0.450 0.000 0.889 93 L HN 0.713 nan 8.230 nan 0.000 0.433 94 E N 0.095 120.294 120.200 -0.003 0.000 2.023 94 E HA -0.253 4.094 4.350 -0.005 0.000 0.196 94 E C 2.337 178.962 176.600 0.041 0.000 1.003 94 E CA 1.064 57.513 56.400 0.082 0.000 0.809 94 E CB -0.004 29.791 29.700 0.159 0.000 0.755 94 E HN 0.192 nan 8.360 nan 0.000 0.449 95 R N 0.123 120.629 120.500 0.010 0.000 2.249 95 R HA -0.085 4.252 4.340 -0.005 0.000 0.230 95 R C 1.878 178.169 176.300 -0.015 0.000 1.121 95 R CA 0.762 56.860 56.100 -0.003 0.000 0.997 95 R CB -0.276 30.018 30.300 -0.009 0.000 0.867 95 R HN 0.392 nan 8.270 nan 0.000 0.465 96 L N -0.937 120.281 121.223 -0.009 0.000 2.667 96 L HA 0.207 4.544 4.340 -0.005 0.000 0.232 96 L C 1.031 177.755 176.870 -0.244 0.000 1.138 96 L CA 0.394 55.188 54.840 -0.077 0.000 0.921 96 L CB 0.336 42.394 42.059 -0.001 0.000 1.180 96 L HN 0.285 nan 8.230 nan 0.000 0.487 97 G N -0.291 108.416 108.800 -0.155 0.000 2.157 97 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.248 97 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.248 97 G C 0.084 174.853 174.900 -0.218 0.000 0.979 97 G CA -0.425 44.558 45.100 -0.194 0.000 0.650 97 G HN 0.146 nan 8.290 nan 0.000 0.529 98 F N 0.963 120.885 119.950 -0.048 0.000 2.380 98 F HA 0.566 5.090 4.527 -0.006 0.000 0.325 98 F C 1.364 177.160 175.800 -0.006 0.000 1.136 98 F CA 0.310 58.287 58.000 -0.039 0.000 1.171 98 F CB 0.983 39.932 39.000 -0.084 0.000 1.230 98 F HN 0.159 nan 8.300 nan 0.000 0.554 99 G N 0.906 109.845 108.800 0.232 0.000 2.325 99 G HA2 0.520 4.478 3.960 -0.005 0.000 0.298 99 G HA3 0.520 4.478 3.960 -0.005 0.000 0.298 99 G C -1.545 173.444 174.900 0.148 0.000 1.134 99 G CA -0.439 44.759 45.100 0.163 0.000 0.876 99 G HN 0.458 nan 8.290 nan 0.000 0.452 100 V N 2.528 122.548 119.914 0.177 0.000 2.444 100 V HA 0.550 4.667 4.120 -0.005 0.000 0.294 100 V C 0.140 176.376 176.094 0.236 0.000 1.022 100 V CA -0.606 61.771 62.300 0.128 0.000 0.850 100 V CB 1.478 33.327 31.823 0.044 0.000 0.992 100 V HN 0.763 nan 8.190 nan 0.000 0.426 101 T N 2.949 117.527 114.554 0.039 0.000 2.932 101 T HA 0.752 5.099 4.350 -0.005 0.000 0.289 101 T C 0.264 174.862 174.700 -0.171 0.000 1.039 101 T CA -0.422 61.657 62.100 -0.035 0.000 1.024 101 T CB 2.004 70.774 68.868 -0.163 0.000 1.090 101 T HN 0.927 nan 8.240 nan 0.000 0.496 102 G N 0.779 109.460 108.800 -0.200 0.000 2.432 102 G HA2 0.649 4.607 3.960 -0.005 0.000 0.331 102 G HA3 0.649 4.607 3.960 -0.005 0.000 0.331 102 G C -1.466 173.305 174.900 -0.215 0.000 1.170 102 G CA -0.349 44.665 45.100 -0.144 0.000 0.943 102 G HN 0.622 nan 8.290 nan 0.000 0.483 103 H N -1.018 118.082 119.070 0.050 0.000 2.946 103 H HA 0.738 5.291 4.556 -0.005 0.000 0.365 103 H C -0.824 174.547 175.328 0.071 0.000 1.197 103 H CA -0.569 55.492 56.048 0.023 0.000 1.131 103 H CB 2.408 32.113 29.762 -0.095 0.000 1.849 103 H HN 0.567 nan 8.280 nan 0.000 0.555 104 T N 0.416 115.102 114.554 0.221 0.000 2.921 104 T HA 0.638 4.985 4.350 -0.005 0.000 0.297 104 T C -0.225 174.528 174.700 0.088 0.000 1.013 104 T CA -0.494 61.682 62.100 0.128 0.000 0.990 104 T CB 0.879 69.888 68.868 0.235 0.000 1.023 104 T HN 0.770 nan 8.240 nan 0.000 0.447 105 G N 2.733 111.533 108.800 -0.001 0.000 2.568 105 G HA2 0.670 4.627 3.960 -0.005 0.000 0.313 105 G HA3 0.670 4.627 3.960 -0.005 0.000 0.313 105 G C -1.161 173.789 174.900 0.084 0.000 1.227 105 G CA -0.950 44.187 45.100 0.061 0.000 0.979 105 G HN 0.759 nan 8.290 nan 0.000 0.486 106 R N 0.496 121.068 120.500 0.119 0.000 2.246 106 R HA 0.393 4.730 4.340 -0.005 0.000 0.332 106 R C -0.400 175.991 176.300 0.152 0.000 0.974 106 R CA -0.547 55.619 56.100 0.110 0.000 0.837 106 R CB 1.766 32.120 30.300 0.091 0.000 1.145 106 R HN 0.275 nan 8.270 nan 0.000 0.467 107 V N 2.594 122.591 119.914 0.138 0.000 2.872 107 V HA -0.043 4.074 4.120 -0.005 0.000 0.307 107 V C 1.468 177.645 176.094 0.138 0.000 1.072 107 V CA 0.902 63.314 62.300 0.186 0.000 1.148 107 V CB 1.248 33.166 31.823 0.158 0.000 0.954 107 V HN 1.014 nan 8.190 nan 0.000 0.490 108 T N 0.091 114.726 114.554 0.135 0.000 3.176 108 T HA 0.123 4.471 4.350 -0.005 0.000 0.259 108 T C 0.715 175.465 174.700 0.083 0.000 0.978 108 T CA 0.041 62.196 62.100 0.091 0.000 1.050 108 T CB 0.118 69.032 68.868 0.076 0.000 1.136 108 T HN 0.358 nan 8.240 nan 0.000 0.465 109 M N 1.907 121.561 119.600 0.091 0.000 2.212 109 M HA -0.167 4.311 4.480 -0.005 0.000 0.193 109 M C 1.474 177.816 176.300 0.070 0.000 0.493 109 M CA 1.053 56.407 55.300 0.090 0.000 0.427 109 M CB -2.380 30.285 32.600 0.108 0.000 1.120 109 M HN 1.173 nan 8.290 nan 0.000 0.929 110 G N -1.321 107.521 108.800 0.070 0.000 2.990 110 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.225 110 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.225 110 G C 0.530 175.463 174.900 0.055 0.000 1.304 110 G CA 0.775 45.915 45.100 0.067 0.000 0.816 110 G HN 1.743 nan 8.290 nan 0.000 0.528 111 A N 0.878 123.727 122.820 0.049 0.000 2.609 111 A HA 0.520 4.838 4.320 -0.005 0.000 0.235 111 A C 1.460 179.070 177.584 0.043 0.000 1.092 111 A CA 1.793 53.855 52.037 0.041 0.000 0.780 111 A CB -0.243 18.780 19.000 0.039 0.000 1.031 111 A HN 2.046 nan 8.150 nan 0.000 0.515 112 G N -0.984 107.837 108.800 0.036 0.000 2.849 112 G HA2 0.661 4.618 3.960 -0.005 0.000 0.174 112 G HA3 0.661 4.618 3.960 -0.005 0.000 0.174 112 G C 0.788 175.708 174.900 0.033 0.000 1.370 112 G CA 0.078 45.199 45.100 0.034 0.000 1.040 112 G HN 2.391 nan 8.290 nan 0.000 0.582 113 G N -1.740 107.077 108.800 0.028 0.000 2.960 113 G HA2 0.103 4.061 3.960 -0.005 0.000 0.267 113 G HA3 0.103 4.061 3.960 -0.005 0.000 0.267 113 G C -0.559 174.359 174.900 0.029 0.000 1.492 113 G CA 0.054 45.170 45.100 0.027 0.000 0.953 113 G HN 1.207 nan 8.290 nan 0.000 0.555 114 L N 1.123 122.361 121.223 0.026 0.000 2.275 114 L HA 0.637 4.974 4.340 -0.005 0.000 0.288 114 L C 0.973 177.861 176.870 0.032 0.000 1.046 114 L CA -0.440 54.416 54.840 0.026 0.000 0.805 114 L CB 0.992 43.061 42.059 0.017 0.000 1.193 114 L HN 0.685 nan 8.230 nan 0.000 0.426 115 R N 4.296 124.819 120.500 0.039 0.000 2.758 115 R HA 0.577 4.915 4.340 -0.005 0.000 0.265 115 R C -2.401 173.921 176.300 0.036 0.000 1.016 115 R CA -1.985 54.143 56.100 0.047 0.000 1.040 115 R CB 0.410 30.744 30.300 0.057 0.000 1.152 115 R HN 0.410 nan 8.270 nan 0.000 0.503 116 P HA 0.021 nan 4.420 nan 0.000 0.267 116 P C -0.814 176.499 177.300 0.021 0.000 1.200 116 P CA 0.048 63.141 63.100 -0.011 0.000 0.772 116 P CB 0.473 32.189 31.700 0.026 0.000 0.855 117 A N 1.831 124.655 122.820 0.008 0.000 3.016 117 A HA 0.373 4.690 4.320 -0.005 0.000 0.303 117 A C 0.746 178.381 177.584 0.087 0.000 1.507 117 A CA -0.029 52.041 52.037 0.055 0.000 1.196 117 A CB -0.880 18.155 19.000 0.058 0.000 1.169 117 A HN 0.548 nan 8.150 nan 0.000 0.544 118 T N -2.472 112.139 114.554 0.094 0.000 3.252 118 T HA 0.233 4.580 4.350 -0.005 0.000 0.286 118 T C -0.000 174.676 174.700 -0.040 0.000 1.013 118 T CA -0.130 62.062 62.100 0.154 0.000 0.914 118 T CB -0.562 68.433 68.868 0.212 0.000 1.131 118 T HN 0.553 nan 8.240 nan 0.000 0.529 119 H N 1.956 120.909 119.070 -0.195 0.000 2.519 119 H HA 0.717 5.269 4.556 -0.005 0.000 0.316 119 H C -0.219 174.855 175.328 -0.425 0.000 1.065 119 H CA -0.768 55.064 56.048 -0.360 0.000 1.264 119 H CB 0.984 30.615 29.762 -0.219 0.000 1.413 119 H HN 0.367 nan 8.280 nan 0.000 0.465 120 A N 6.303 128.477 122.820 -1.077 0.000 2.409 120 A HA 0.477 4.794 4.320 -0.005 0.000 0.267 120 A C -0.734 176.319 177.584 -0.885 0.000 1.127 120 A CA -0.380 51.043 52.037 -1.024 0.000 0.795 120 A CB -0.166 18.034 19.000 -1.333 0.000 1.061 120 A HN 0.726 nan 8.150 nan 0.000 0.502 121 L N 2.372 123.290 121.223 -0.509 0.000 2.370 121 L HA 0.498 4.835 4.340 -0.005 0.000 0.266 121 L C -1.199 175.498 176.870 -0.289 0.000 1.002 121 L CA -1.012 53.549 54.840 -0.465 0.000 0.818 121 L CB 2.020 43.742 42.059 -0.562 0.000 1.325 121 L HN 0.463 nan 8.230 nan 0.000 0.418 122 L N 3.036 124.060 121.223 -0.331 0.000 2.325 122 L HA 0.459 4.796 4.340 -0.005 0.000 0.281 122 L C -0.152 176.537 176.870 -0.301 0.000 1.004 122 L CA -0.154 54.507 54.840 -0.299 0.000 0.823 122 L CB 1.462 43.363 42.059 -0.265 0.000 1.236 122 L HN 0.497 nan 8.230 nan 0.000 0.415 123 R N 3.734 124.042 120.500 -0.321 0.000 2.207 123 R HA 0.716 5.054 4.340 -0.005 0.000 0.334 123 R C -1.537 174.673 176.300 -0.150 0.000 1.013 123 R CA -0.328 55.618 56.100 -0.258 0.000 0.858 123 R CB 0.923 31.016 30.300 -0.346 0.000 1.094 123 R HN 0.430 nan 8.270 nan 0.000 0.457 124 V N 3.237 123.109 119.914 -0.071 0.000 2.769 124 V HA 0.481 4.599 4.120 -0.005 0.000 0.312 124 V C -0.105 176.079 176.094 0.150 0.000 1.061 124 V CA -0.812 61.494 62.300 0.009 0.000 0.931 124 V CB 2.172 33.949 31.823 -0.077 0.000 1.010 124 V HN 0.955 nan 8.190 nan 0.000 0.433 125 T N -0.589 114.078 114.554 0.188 0.000 2.887 125 T HA 0.796 5.143 4.350 -0.005 0.000 0.288 125 T C -0.259 174.638 174.700 0.329 0.000 1.021 125 T CA -0.486 61.764 62.100 0.250 0.000 1.000 125 T CB 1.907 70.869 68.868 0.157 0.000 1.034 125 T HN 0.945 nan 8.240 nan 0.000 0.467 126 T N -1.534 113.209 114.554 0.316 0.000 2.910 126 T HA 0.701 5.049 4.350 -0.005 0.000 0.287 126 T C 1.010 175.787 174.700 0.127 0.000 1.050 126 T CA -0.459 61.797 62.100 0.260 0.000 1.011 126 T CB 1.363 70.397 68.868 0.277 0.000 1.195 126 T HN 0.912 nan 8.240 nan 0.000 0.540 127 A N -0.005 122.838 122.820 0.038 0.000 2.278 127 A HA 0.252 4.569 4.320 -0.005 0.000 0.212 127 A C 1.250 178.858 177.584 0.039 0.000 1.213 127 A CA 0.307 52.356 52.037 0.019 0.000 0.840 127 A CB -0.793 18.186 19.000 -0.036 0.000 0.866 127 A HN 0.830 nan 8.150 nan 0.000 0.489 128 D N 0.512 120.954 120.400 0.070 0.000 2.234 128 D HA 0.135 4.773 4.640 -0.005 0.000 0.205 128 D C 0.419 176.774 176.300 0.091 0.000 0.962 128 D CA 1.592 55.637 54.000 0.075 0.000 0.855 128 D CB 0.183 41.035 40.800 0.087 0.000 0.951 128 D HN 0.772 nan 8.370 nan 0.000 0.500 129 D N -2.546 117.925 120.400 0.118 0.000 3.213 129 D HA 0.063 4.700 4.640 -0.005 0.000 0.357 129 D C -0.624 175.743 176.300 0.112 0.000 1.446 129 D CA -0.574 53.491 54.000 0.109 0.000 0.893 129 D CB 0.124 40.998 40.800 0.124 0.000 1.466 129 D HN -0.360 nan 8.370 nan 0.000 0.541 130 D N -1.100 119.351 120.400 0.085 0.000 2.349 130 D HA 0.138 4.775 4.640 -0.005 0.000 0.214 130 D C -0.019 176.300 176.300 0.032 0.000 1.063 130 D CA 0.007 54.042 54.000 0.058 0.000 0.847 130 D CB 0.108 40.927 40.800 0.032 0.000 0.933 130 D HN 0.135 nan 8.370 nan 0.000 0.513 131 R N 0.221 120.753 120.500 0.053 0.000 2.640 131 R HA 0.182 4.520 4.340 -0.005 0.000 0.270 131 R C -0.178 175.977 176.300 -0.243 0.000 1.024 131 R CA 0.177 56.196 56.100 -0.135 0.000 1.085 131 R CB 0.843 31.081 30.300 -0.104 0.000 0.963 131 R HN -0.204 nan 8.270 nan 0.000 0.426 132 V N 3.966 123.591 119.914 -0.482 0.000 2.370 132 V HA 0.279 4.397 4.120 -0.005 0.000 0.283 132 V C -0.806 174.907 176.094 -0.635 0.000 1.023 132 V CA -0.558 61.525 62.300 -0.361 0.000 0.857 132 V CB 0.761 32.453 31.823 -0.219 0.000 0.985 132 V HN 0.649 nan 8.190 nan 0.000 0.443 133 W N 5.008 126.227 121.300 -0.135 0.000 2.573 133 W HA 0.704 5.363 4.660 -0.002 0.000 0.326 133 W C -0.094 176.229 176.519 -0.327 0.000 1.049 133 W CA -0.844 56.376 57.345 -0.209 0.000 1.220 133 W CB 1.307 30.676 29.460 -0.153 0.000 1.373 133 W HN 0.202 nan 8.180 nan 0.000 0.507 134 M N 3.205 122.605 119.600 -0.333 0.000 2.180 134 M HA 0.303 4.780 4.480 -0.005 0.000 0.350 134 M C -1.046 174.960 176.300 -0.490 0.000 1.125 134 M CA -0.721 54.221 55.300 -0.598 0.000 1.031 134 M CB 0.943 32.832 32.600 -1.186 0.000 1.623 134 M HN 0.392 nan 8.290 nan 0.000 0.451 135 C N 2.428 121.526 119.300 -0.337 0.000 2.293 135 C HA 0.368 4.825 4.460 -0.005 0.000 0.323 135 C C 0.234 175.051 174.990 -0.288 0.000 1.240 135 C CA -0.913 57.953 59.018 -0.254 0.000 1.497 135 C CB 0.422 28.066 27.740 -0.159 0.000 2.171 135 C HN 0.702 nan 8.230 nan 0.000 0.465 136 D N 2.275 122.554 120.400 -0.203 0.000 2.493 136 D HA 0.244 4.881 4.640 -0.005 0.000 0.235 136 D C 0.835 177.032 176.300 -0.173 0.000 1.117 136 D CA -0.238 53.681 54.000 -0.136 0.000 0.930 136 D CB 0.977 41.828 40.800 0.086 0.000 1.010 136 D HN 0.440 nan 8.370 nan 0.000 0.514 137 V N 1.416 121.140 119.914 -0.317 0.000 3.647 137 V HA 0.462 4.579 4.120 -0.005 0.000 0.279 137 V C 1.212 177.240 176.094 -0.109 0.000 1.314 137 V CA 0.741 62.827 62.300 -0.357 0.000 1.125 137 V CB 0.599 31.891 31.823 -0.886 0.000 0.907 137 V HN 0.397 nan 8.190 nan 0.000 0.434 138 G N -1.199 107.599 108.800 -0.004 0.000 3.596 138 G HA2 0.135 4.093 3.960 -0.005 0.000 0.274 138 G HA3 0.135 4.093 3.960 -0.005 0.000 0.274 138 G C 0.654 175.814 174.900 0.433 0.000 1.007 138 G CA 0.117 45.322 45.100 0.176 0.000 0.825 138 G HN 0.386 nan 8.290 nan 0.000 0.508 139 F N 1.605 121.682 119.950 0.210 0.000 2.558 139 F HA 0.280 4.803 4.527 -0.005 0.000 0.298 139 F C 2.002 177.727 175.800 -0.125 0.000 1.119 139 F CA 1.030 59.084 58.000 0.092 0.000 1.451 139 F CB 0.502 39.503 39.000 0.002 0.000 1.091 139 F HN 0.246 nan 8.300 nan 0.000 0.563 140 G N 0.909 109.665 108.800 -0.075 0.000 2.195 140 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.246 140 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.246 140 G C 1.045 175.667 174.900 -0.464 0.000 0.984 140 G CA 0.238 45.162 45.100 -0.293 0.000 0.633 140 G HN 0.443 nan 8.290 nan 0.000 0.525 141 R N -0.020 120.074 120.500 -0.676 0.000 2.711 141 R HA 0.494 4.831 4.340 -0.005 0.000 0.350 141 R C 1.250 176.592 176.300 -1.596 0.000 1.146 141 R CA 0.718 55.979 56.100 -1.399 0.000 1.190 141 R CB -0.443 29.239 30.300 -1.030 0.000 1.312 141 R HN 1.677 nan 8.270 nan 0.000 0.635 142 G N 1.795 109.669 108.800 -1.544 0.000 2.569 142 G HA2 -0.311 3.647 3.960 -0.005 0.000 0.259 142 G HA3 -0.311 3.647 3.960 -0.005 0.000 0.259 142 G C -2.437 172.243 174.900 -0.367 0.000 1.263 142 G CA -0.652 43.908 45.100 -0.899 0.000 0.928 142 G HN 0.310 nan 8.290 nan 0.000 0.572 143 P HA 0.314 nan 4.420 nan 0.000 0.267 143 P C 0.964 178.280 177.300 0.026 0.000 1.200 143 P CA 0.161 63.198 63.100 -0.105 0.000 0.772 143 P CB 0.169 31.737 31.700 -0.219 0.000 0.855 144 L N 0.160 121.540 121.223 0.261 0.000 2.645 144 L HA 0.319 4.656 4.340 -0.005 0.000 0.235 144 L C 0.482 177.543 176.870 0.317 0.000 1.150 144 L CA 0.902 55.949 54.840 0.346 0.000 0.911 144 L CB -0.943 41.425 42.059 0.515 0.000 1.077 144 L HN 0.146 nan 8.230 nan 0.000 0.438 145 R N 0.446 121.091 120.500 0.242 0.000 2.774 145 R HA 0.602 4.939 4.340 -0.005 0.000 0.272 145 R C -2.854 173.545 176.300 0.165 0.000 1.000 145 R CA -1.661 54.562 56.100 0.205 0.000 0.906 145 R CB 1.551 31.997 30.300 0.243 0.000 1.227 145 R HN -0.163 nan 8.270 nan 0.000 0.468 146 P HA 0.267 nan 4.420 nan 0.000 0.276 146 P C -1.197 176.315 177.300 0.355 0.000 1.252 146 P CA -0.255 62.924 63.100 0.131 0.000 0.802 146 P CB 0.501 32.226 31.700 0.042 0.000 1.035 147 Y N -2.715 117.733 120.300 0.247 0.000 2.425 147 Y HA 0.533 5.080 4.550 -0.005 0.000 0.344 147 Y C 0.166 176.143 175.900 0.128 0.000 0.969 147 Y CA -1.702 56.549 58.100 0.252 0.000 1.052 147 Y CB 0.868 39.442 38.460 0.189 0.000 1.215 147 Y HN 0.355 nan 8.280 nan 0.000 0.451 148 E N 3.522 123.731 120.200 0.015 0.000 2.413 148 E HA 0.038 4.385 4.350 -0.005 0.000 0.263 148 E C -0.627 175.775 176.600 -0.330 0.000 1.015 148 E CA -0.280 55.788 56.400 -0.553 0.000 0.916 148 E CB 0.648 29.898 29.700 -0.750 0.000 0.947 148 E HN 0.915 nan 8.360 nan 0.000 0.440 149 L N 6.729 127.674 121.223 -0.462 0.000 2.391 149 L HA 0.153 4.490 4.340 -0.005 0.000 0.249 149 L C -0.323 176.331 176.870 -0.360 0.000 1.308 149 L CA 0.294 54.841 54.840 -0.488 0.000 1.209 149 L CB -0.924 40.835 42.059 -0.499 0.000 1.401 149 L HN 0.525 nan 8.230 nan 0.000 0.416 150 R N 1.774 122.181 120.500 -0.155 0.000 2.604 150 R HA 0.556 4.894 4.340 -0.005 0.000 0.270 150 R C -3.027 173.418 176.300 0.241 0.000 1.052 150 R CA -1.943 54.211 56.100 0.089 0.000 0.902 150 R CB 0.757 31.033 30.300 -0.039 0.000 1.233 150 R HN -0.041 nan 8.270 nan 0.000 0.455 151 P HA -0.069 nan 4.420 nan 0.000 0.258 151 P C -1.120 176.250 177.300 0.116 0.000 1.172 151 P CA 0.344 63.587 63.100 0.238 0.000 0.762 151 P CB 0.423 32.187 31.700 0.107 0.000 0.764 152 Q N 5.106 124.987 119.800 0.136 0.000 3.300 152 Q HA 0.147 4.484 4.340 -0.005 0.000 0.271 152 Q C -1.738 174.367 176.000 0.174 0.000 0.926 152 Q CA -1.412 54.441 55.803 0.083 0.000 0.788 152 Q CB 1.430 30.094 28.738 -0.123 0.000 1.385 152 Q HN 0.392 nan 8.270 nan 0.000 0.424 153 P HA -0.158 nan 4.420 nan 0.000 0.216 153 P C -0.297 176.993 177.300 -0.015 0.000 1.153 153 P CA 1.018 64.132 63.100 0.024 0.000 0.848 153 P CB 0.320 32.011 31.700 -0.014 0.000 0.787 154 D N 1.609 122.027 120.400 0.031 0.000 2.350 154 D HA 0.054 4.691 4.640 -0.005 0.000 0.249 154 D C 0.674 177.052 176.300 0.129 0.000 1.119 154 D CA -0.022 53.993 54.000 0.024 0.000 0.886 154 D CB 0.838 41.664 40.800 0.044 0.000 1.195 154 D HN 0.362 nan 8.370 nan 0.000 0.437 155 E N 1.230 121.458 120.200 0.047 0.000 2.459 155 E HA 0.145 4.493 4.350 -0.005 0.000 0.264 155 E C -0.779 176.019 176.600 0.330 0.000 1.055 155 E CA 0.006 56.497 56.400 0.151 0.000 0.957 155 E CB 0.198 30.028 29.700 0.217 0.000 0.952 155 E HN 0.369 nan 8.360 nan 0.000 0.448 156 F N -1.110 118.970 119.950 0.217 0.000 2.686 156 F HA 0.589 5.113 4.527 -0.006 0.000 0.311 156 F C -1.209 174.754 175.800 0.272 0.000 1.128 156 F CA -0.786 57.338 58.000 0.206 0.000 0.946 156 F CB 1.281 40.398 39.000 0.194 0.000 1.336 156 F HN 0.489 nan 8.300 nan 0.000 0.457 157 T N 0.345 115.111 114.554 0.355 0.000 2.856 157 T HA 0.761 5.108 4.350 -0.005 0.000 0.283 157 T C -1.054 173.909 174.700 0.439 0.000 1.008 157 T CA -0.728 61.540 62.100 0.280 0.000 0.997 157 T CB 1.770 70.746 68.868 0.180 0.000 0.992 157 T HN 0.806 nan 8.240 nan 0.000 0.454 158 L N 3.051 124.572 121.223 0.497 0.000 2.353 158 L HA 0.592 4.929 4.340 -0.005 0.000 0.270 158 L C 1.173 178.351 176.870 0.514 0.000 1.003 158 L CA -0.284 54.860 54.840 0.507 0.000 0.862 158 L CB 0.496 42.874 42.059 0.530 0.000 1.221 158 L HN 1.265 nan 8.230 nan 0.000 0.430 159 G N 2.690 111.718 108.800 0.380 0.000 2.527 159 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.262 159 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.262 159 G C 0.266 175.306 174.900 0.233 0.000 1.153 159 G CA 0.307 45.615 45.100 0.347 0.000 0.954 159 G HN 0.555 nan 8.290 nan 0.000 0.552 160 D N 0.280 120.761 120.400 0.134 0.000 2.433 160 D HA 0.195 4.832 4.640 -0.005 0.000 0.211 160 D C 0.219 176.403 176.300 -0.195 0.000 1.114 160 D CA -0.104 53.839 54.000 -0.094 0.000 0.837 160 D CB 0.134 40.783 40.800 -0.251 0.000 0.984 160 D HN 0.343 nan 8.370 nan 0.000 0.505 161 W N 2.035 123.356 121.300 0.035 0.000 2.266 161 W HA 0.318 4.974 4.660 -0.007 0.000 0.317 161 W C 0.805 177.115 176.519 -0.348 0.000 1.310 161 W CA -0.612 56.652 57.345 -0.135 0.000 1.207 161 W CB 0.448 29.871 29.460 -0.062 0.000 1.199 161 W HN -0.431 nan 8.180 nan 0.000 0.544 162 R N 2.334 122.653 120.500 -0.302 0.000 2.441 162 R HA 0.610 4.948 4.340 -0.005 0.000 0.284 162 R C -0.861 175.080 176.300 -0.599 0.000 1.070 162 R CA -0.114 55.781 56.100 -0.341 0.000 1.047 162 R CB 0.450 30.536 30.300 -0.357 0.000 1.016 162 R HN 0.296 nan 8.270 nan 0.000 0.477 163 F N 0.014 119.905 119.950 -0.098 0.000 2.692 163 F HA 0.616 5.139 4.527 -0.006 0.000 0.320 163 F C -0.148 175.471 175.800 -0.301 0.000 1.123 163 F CA -0.879 56.984 58.000 -0.228 0.000 0.961 163 F CB 1.881 40.444 39.000 -0.728 0.000 1.383 163 F HN 0.161 nan 8.300 nan 0.000 0.483 164 R N 0.997 121.611 120.500 0.189 0.000 2.579 164 R HA 0.494 4.832 4.340 -0.005 0.000 0.260 164 R C -2.101 174.456 176.300 0.427 0.000 1.103 164 R CA -0.716 55.559 56.100 0.291 0.000 0.942 164 R CB 2.435 32.692 30.300 -0.072 0.000 1.251 164 R HN 0.584 nan 8.270 nan 0.000 0.450 165 L N 3.005 124.514 121.223 0.476 0.000 2.353 165 L HA 0.384 4.721 4.340 -0.005 0.000 0.270 165 L C -0.487 176.588 176.870 0.342 0.000 1.003 165 L CA -0.368 54.714 54.840 0.404 0.000 0.862 165 L CB 1.435 43.753 42.059 0.432 0.000 1.221 165 L HN 0.690 nan 8.230 nan 0.000 0.430 166 E N 5.398 125.771 120.200 0.288 0.000 2.266 166 E HA 0.258 4.605 4.350 -0.005 0.000 0.277 166 E C -0.727 175.845 176.600 -0.046 0.000 1.018 166 E CA -0.749 55.730 56.400 0.131 0.000 0.840 166 E CB 1.306 31.119 29.700 0.188 0.000 1.082 166 E HN 0.488 nan 8.360 nan 0.000 0.395 167 R N 4.949 125.283 120.500 -0.277 0.000 2.312 167 R HA 0.295 4.632 4.340 -0.005 0.000 0.310 167 R C -0.399 175.603 176.300 -0.496 0.000 1.064 167 R CA -0.400 55.247 56.100 -0.756 0.000 0.983 167 R CB 0.484 30.118 30.300 -1.111 0.000 1.139 167 R HN 0.604 nan 8.270 nan 0.000 0.536 168 R N 0.737 120.984 120.500 -0.421 0.000 2.740 168 R HA 0.489 4.826 4.340 -0.005 0.000 0.223 168 R C -0.258 175.871 176.300 -0.285 0.000 1.362 168 R CA -0.694 55.245 56.100 -0.270 0.000 1.069 168 R CB 1.024 31.221 30.300 -0.170 0.000 1.739 168 R HN 0.569 nan 8.270 nan 0.000 0.533 169 T N -2.057 112.386 114.554 -0.186 0.000 2.906 169 T HA 0.695 5.042 4.350 -0.005 0.000 0.295 169 T C -0.109 174.526 174.700 -0.109 0.000 1.061 169 T CA -0.921 61.087 62.100 -0.154 0.000 1.000 169 T CB 2.162 70.958 68.868 -0.120 0.000 1.103 169 T HN 0.681 nan 8.240 nan 0.000 0.486 170 G N -0.311 108.436 108.800 -0.089 0.000 3.140 170 G HA2 0.599 4.556 3.960 -0.005 0.000 0.271 170 G HA3 0.599 4.556 3.960 -0.005 0.000 0.271 170 G C -0.782 174.092 174.900 -0.043 0.000 1.370 170 G CA -0.983 44.081 45.100 -0.060 0.000 1.014 170 G HN 1.013 nan 8.290 nan 0.000 0.541 171 E N -0.375 119.807 120.200 -0.030 0.000 2.760 171 E HA -0.027 4.321 4.350 -0.005 0.000 0.268 171 E C 0.548 177.136 176.600 -0.021 0.000 0.935 171 E CA 0.538 56.925 56.400 -0.021 0.000 0.960 171 E CB -0.069 29.622 29.700 -0.014 0.000 0.931 171 E HN 0.462 nan 8.360 nan 0.000 0.483 172 L N 2.745 123.957 121.223 -0.018 0.000 4.560 172 L HA -0.276 4.061 4.340 -0.005 0.000 0.415 172 L C 0.930 177.788 176.870 -0.021 0.000 1.123 172 L CA 0.334 55.165 54.840 -0.015 0.000 0.991 172 L CB -2.472 39.582 42.059 -0.009 0.000 2.127 172 L HN 0.973 nan 8.230 nan 0.000 0.765 173 G N 0.951 109.733 108.800 -0.031 0.000 2.338 173 G HA2 -0.279 3.679 3.960 -0.005 0.000 0.296 173 G HA3 -0.279 3.679 3.960 -0.005 0.000 0.296 173 G C 0.340 175.213 174.900 -0.045 0.000 1.040 173 G CA 0.748 45.824 45.100 -0.041 0.000 1.004 173 G HN 0.691 nan 8.290 nan 0.000 0.509 174 T N -1.413 113.112 114.554 -0.048 0.000 2.907 174 T HA 0.534 4.881 4.350 -0.005 0.000 0.284 174 T C 0.018 174.666 174.700 -0.088 0.000 1.004 174 T CA -0.784 61.288 62.100 -0.047 0.000 1.063 174 T CB 2.022 70.874 68.868 -0.027 0.000 0.992 174 T HN 0.100 nan 8.240 nan 0.000 0.483 175 D N 0.823 121.172 120.400 -0.086 0.000 2.472 175 D HA 0.308 4.945 4.640 -0.005 0.000 0.237 175 D C -0.551 175.618 176.300 -0.219 0.000 1.141 175 D CA 0.195 54.086 54.000 -0.182 0.000 0.875 175 D CB 0.395 41.165 40.800 -0.050 0.000 1.192 175 D HN 0.448 nan 8.370 nan 0.000 0.450 176 L N 4.386 125.368 121.223 -0.402 0.000 2.563 176 L HA 0.335 4.672 4.340 -0.005 0.000 0.259 176 L C -1.874 174.708 176.870 -0.480 0.000 1.034 176 L CA -0.589 54.057 54.840 -0.323 0.000 0.899 176 L CB 0.528 42.468 42.059 -0.198 0.000 1.159 176 L HN 0.337 nan 8.230 nan 0.000 0.456 177 W N 4.205 125.190 121.300 -0.526 0.000 2.251 177 W HA 0.664 5.322 4.660 -0.004 0.000 0.329 177 W C -0.205 176.095 176.519 -0.366 0.000 1.234 177 W CA -0.354 56.650 57.345 -0.569 0.000 1.228 177 W CB 1.263 30.032 29.460 -1.151 0.000 1.135 177 W HN 0.214 nan 8.180 nan 0.000 0.576 178 V N 4.464 124.400 119.914 0.037 0.000 2.569 178 V HA 0.284 4.402 4.120 -0.005 0.000 0.301 178 V C -0.935 175.097 176.094 -0.104 0.000 1.044 178 V CA -1.047 61.225 62.300 -0.047 0.000 0.874 178 V CB 1.379 33.095 31.823 -0.179 0.000 1.002 178 V HN 0.342 nan 8.190 nan 0.000 0.424 179 L N 5.211 126.351 121.223 -0.137 0.000 2.289 179 L HA 0.607 4.944 4.340 -0.005 0.000 0.285 179 L C -0.379 176.274 176.870 -0.362 0.000 1.049 179 L CA 0.307 55.013 54.840 -0.223 0.000 0.804 179 L CB 0.769 42.562 42.059 -0.443 0.000 1.195 179 L HN 0.609 nan 8.230 nan 0.000 0.428 180 H N 4.716 123.823 119.070 0.061 0.000 2.505 180 H HA 0.358 4.911 4.556 -0.005 0.000 0.338 180 H C -0.929 174.612 175.328 0.355 0.000 1.057 180 H CA -0.576 55.569 56.048 0.163 0.000 1.202 180 H CB 1.692 31.532 29.762 0.131 0.000 1.466 180 H HN 0.672 nan 8.280 nan 0.000 0.499 181 Q N 2.424 122.441 119.800 0.361 0.000 2.301 181 Q HA 0.412 4.749 4.340 -0.005 0.000 0.267 181 Q C -1.349 174.663 176.000 0.021 0.000 1.035 181 Q CA -0.979 54.892 55.803 0.114 0.000 0.856 181 Q CB 2.351 31.082 28.738 -0.012 0.000 1.337 181 Q HN 0.455 nan 8.270 nan 0.000 0.450 182 F N 1.644 121.226 119.950 -0.612 0.000 2.361 182 F HA 0.680 5.204 4.527 -0.005 0.000 0.364 182 F C -0.230 175.284 175.800 -0.478 0.000 1.117 182 F CA -0.109 57.318 58.000 -0.954 0.000 1.071 182 F CB 1.041 38.963 39.000 -1.796 0.000 1.188 182 F HN 0.794 nan 8.300 nan 0.000 0.464 183 G N 5.460 113.779 108.800 -0.801 0.000 3.252 183 G HA2 0.204 4.161 3.960 -0.005 0.000 0.181 183 G HA3 0.204 4.161 3.960 -0.005 0.000 0.181 183 G C 0.319 174.853 174.900 -0.610 0.000 1.187 183 G CA -0.573 44.235 45.100 -0.487 0.000 0.886 183 G HN 0.666 nan 8.290 nan 0.000 0.615 184 R N -0.539 119.787 120.500 -0.290 0.000 2.235 184 R HA 0.107 4.444 4.340 -0.005 0.000 0.213 184 R C -0.012 176.149 176.300 -0.231 0.000 1.059 184 R CA 1.517 57.480 56.100 -0.229 0.000 0.997 184 R CB 0.062 30.305 30.300 -0.094 0.000 0.884 184 R HN 0.233 nan 8.270 nan 0.000 0.462 185 D N 0.907 121.165 120.400 -0.235 0.000 2.463 185 D HA 0.198 4.836 4.640 -0.005 0.000 0.224 185 D C 0.696 176.866 176.300 -0.218 0.000 1.174 185 D CA 0.745 54.648 54.000 -0.161 0.000 0.829 185 D CB 0.845 41.597 40.800 -0.080 0.000 0.993 185 D HN 0.451 nan 8.370 nan 0.000 0.497 186 G N 0.893 109.404 108.800 -0.482 0.000 2.598 186 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.244 186 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.244 186 G C -0.660 173.960 174.900 -0.466 0.000 1.302 186 G CA -0.698 44.039 45.100 -0.605 0.000 0.903 186 G HN 0.277 nan 8.290 nan 0.000 0.575 187 W N -0.446 120.852 121.300 -0.004 0.000 2.308 187 W HA 0.476 5.134 4.660 -0.005 0.000 0.324 187 W C 0.695 177.236 176.519 0.038 0.000 1.387 187 W CA 0.553 57.945 57.345 0.079 0.000 1.250 187 W CB 0.786 30.319 29.460 0.122 0.000 1.257 187 W HN 0.561 nan 8.180 nan 0.000 0.554 188 V N 5.398 125.504 119.914 0.321 0.000 2.925 188 V HA 0.299 4.417 4.120 -0.005 0.000 0.311 188 V C -0.751 175.499 176.094 0.259 0.000 1.104 188 V CA -1.066 61.369 62.300 0.225 0.000 0.954 188 V CB 1.897 33.781 31.823 0.102 0.000 1.022 188 V HN 0.517 nan 8.190 nan 0.000 0.427 189 D N 5.590 126.117 120.400 0.210 0.000 2.339 189 D HA 0.119 4.756 4.640 -0.005 0.000 0.256 189 D C 0.665 176.932 176.300 -0.055 0.000 1.214 189 D CA -0.346 53.676 54.000 0.035 0.000 0.877 189 D CB 1.411 42.215 40.800 0.007 0.000 1.111 189 D HN 0.669 nan 8.370 nan 0.000 0.478 190 R N 2.302 122.678 120.500 -0.207 0.000 2.061 190 R HA -0.121 4.216 4.340 -0.005 0.000 0.230 190 R C -0.131 176.031 176.300 -0.231 0.000 1.140 190 R CA 1.305 57.201 56.100 -0.340 0.000 0.940 190 R CB 0.062 29.871 30.300 -0.818 0.000 0.839 190 R HN 0.676 nan 8.270 nan 0.000 0.429 191 Y N -2.845 117.386 120.300 -0.115 0.000 2.788 191 Y HA 0.453 5.000 4.550 -0.005 0.000 0.335 191 Y C -1.255 174.669 175.900 0.040 0.000 1.287 191 Y CA -1.388 56.697 58.100 -0.025 0.000 1.068 191 Y CB 0.573 39.017 38.460 -0.026 0.000 1.340 191 Y HN 0.049 nan 8.280 nan 0.000 0.449 192 T N -0.328 114.482 114.554 0.426 0.000 2.906 192 T HA 0.869 5.217 4.350 -0.005 0.000 0.295 192 T C -1.240 173.660 174.700 0.334 0.000 1.075 192 T CA -0.582 61.685 62.100 0.278 0.000 1.005 192 T CB 2.266 71.195 68.868 0.100 0.000 1.136 192 T HN 1.341 nan 8.240 nan 0.000 0.498 193 F N -1.492 118.548 119.950 0.151 0.000 2.678 193 F HA 0.745 5.269 4.527 -0.004 0.000 0.308 193 F C -0.455 175.401 175.800 0.093 0.000 1.118 193 F CA -1.005 57.033 58.000 0.064 0.000 0.959 193 F CB 0.949 39.934 39.000 -0.024 0.000 1.305 193 F HN 0.905 nan 8.300 nan 0.000 0.443 194 T N -2.384 112.275 114.554 0.175 0.000 2.936 194 T HA 0.497 4.845 4.350 -0.005 0.000 0.282 194 T C 0.528 175.197 174.700 -0.051 0.000 1.003 194 T CA -0.015 62.118 62.100 0.054 0.000 1.005 194 T CB 1.352 70.240 68.868 0.034 0.000 1.097 194 T HN 1.010 nan 8.240 nan 0.000 0.532 195 T N -1.683 112.810 114.554 -0.102 0.000 3.206 195 T HA 0.511 4.859 4.350 -0.005 0.000 0.253 195 T C 0.778 175.450 174.700 -0.047 0.000 1.042 195 T CA -0.327 61.562 62.100 -0.351 0.000 0.931 195 T CB -0.698 68.185 68.868 0.025 0.000 1.029 195 T HN 0.958 nan 8.240 nan 0.000 0.564 196 A N 2.708 125.539 122.820 0.020 0.000 2.477 196 A HA 0.529 4.846 4.320 -0.005 0.000 0.246 196 A C -2.440 175.290 177.584 0.243 0.000 1.078 196 A CA -1.374 50.742 52.037 0.131 0.000 0.770 196 A CB -0.089 18.971 19.000 0.099 0.000 1.011 196 A HN 0.255 nan 8.150 nan 0.000 0.494 197 P HA 0.204 nan 4.420 nan 0.000 0.271 197 P C -0.572 176.625 177.300 -0.172 0.000 1.216 197 P CA 0.147 63.236 63.100 -0.019 0.000 0.776 197 P CB 0.638 32.330 31.700 -0.014 0.000 0.881 198 Q N 1.930 121.483 119.800 -0.413 0.000 2.413 198 Q HA 0.509 4.846 4.340 -0.005 0.000 0.276 198 Q C -0.806 174.676 176.000 -0.863 0.000 1.099 198 Q CA -0.470 55.104 55.803 -0.382 0.000 0.814 198 Q CB 2.061 30.770 28.738 -0.047 0.000 1.379 198 Q HN 0.438 nan 8.270 nan 0.000 0.436 199 Y N -0.912 119.125 120.300 -0.438 0.000 2.805 199 Y HA 0.373 4.920 4.550 -0.004 0.000 0.323 199 Y C 1.405 176.861 175.900 -0.741 0.000 1.279 199 Y CA -1.014 56.678 58.100 -0.681 0.000 1.103 199 Y CB 0.725 38.797 38.460 -0.647 0.000 1.324 199 Y HN 0.404 nan 8.280 nan 0.000 0.498 200 R N 0.369 120.562 120.500 -0.512 0.000 2.094 200 R HA -0.201 4.136 4.340 -0.005 0.000 0.239 200 R C 1.732 177.966 176.300 -0.109 0.000 1.137 200 R CA 2.729 58.708 56.100 -0.202 0.000 0.943 200 R CB -0.848 29.350 30.300 -0.169 0.000 0.850 200 R HN 0.731 nan 8.270 nan 0.000 0.433 201 I N -0.199 120.277 120.570 -0.157 0.000 2.264 201 I HA -0.228 3.940 4.170 -0.005 0.000 0.248 201 I C 1.430 177.510 176.117 -0.062 0.000 1.111 201 I CA 1.585 62.821 61.300 -0.108 0.000 1.382 201 I CB -0.607 37.307 38.000 -0.144 0.000 1.060 201 I HN 0.010 nan 8.210 nan 0.000 0.418 202 D N 0.999 121.360 120.400 -0.066 0.000 2.097 202 D HA -0.140 4.497 4.640 -0.005 0.000 0.195 202 D C 2.139 178.516 176.300 0.129 0.000 0.989 202 D CA 1.414 55.424 54.000 0.017 0.000 0.827 202 D CB -0.321 40.488 40.800 0.015 0.000 0.966 202 D HN 0.293 nan 8.370 nan 0.000 0.456 203 F N 1.517 121.450 119.950 -0.029 0.000 2.134 203 F HA -0.072 4.452 4.527 -0.005 0.000 0.299 203 F C 2.466 177.939 175.800 -0.544 0.000 1.097 203 F CA 0.400 58.240 58.000 -0.266 0.000 1.264 203 F CB -1.032 37.990 39.000 0.036 0.000 1.001 203 F HN 0.048 nan 8.300 nan 0.000 0.479 204 E N 0.451 120.632 120.200 -0.032 0.000 2.070 204 E HA -0.191 4.156 4.350 -0.005 0.000 0.197 204 E C 2.293 178.853 176.600 -0.066 0.000 1.004 204 E CA 1.789 58.153 56.400 -0.060 0.000 0.805 204 E CB -0.105 29.581 29.700 -0.024 0.000 0.744 204 E HN 0.154 nan 8.360 nan 0.000 0.451 205 V N 0.452 120.346 119.914 -0.034 0.000 2.343 205 V HA -0.219 3.898 4.120 -0.005 0.000 0.247 205 V C 2.372 178.503 176.094 0.062 0.000 1.051 205 V CA 1.978 64.293 62.300 0.026 0.000 1.036 205 V CB -0.915 30.921 31.823 0.022 0.000 0.654 205 V HN 0.517 nan 8.190 nan 0.000 0.451 206 G N -0.301 108.483 108.800 -0.027 0.000 2.402 206 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.216 206 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.216 206 G C 1.412 176.360 174.900 0.081 0.000 1.162 206 G CA 1.069 46.214 45.100 0.076 0.000 0.777 206 G HN 0.563 nan 8.290 nan 0.000 0.539 207 N N 0.237 118.725 118.700 -0.353 0.000 2.061 207 N HA -0.222 4.515 4.740 -0.005 0.000 0.193 207 N C 1.995 177.594 175.510 0.149 0.000 1.030 207 N CA 1.909 54.921 53.050 -0.064 0.000 0.856 207 N CB -0.436 37.974 38.487 -0.128 0.000 1.023 207 N HN 0.438 nan 8.380 nan 0.000 0.424 208 H N -0.895 118.205 119.070 0.050 0.000 2.319 208 H HA -0.154 4.399 4.556 -0.005 0.000 0.297 208 H C 1.787 177.187 175.328 0.120 0.000 1.097 208 H CA 2.077 58.175 56.048 0.084 0.000 1.285 208 H CB -0.805 28.999 29.762 0.071 0.000 1.368 208 H HN 0.351 nan 8.280 nan 0.000 0.495 209 F N 0.413 120.346 119.950 -0.028 0.000 2.046 209 F HA -0.229 4.295 4.527 -0.005 0.000 0.297 209 F C 2.452 178.202 175.800 -0.083 0.000 1.123 209 F CA 1.788 59.740 58.000 -0.079 0.000 1.199 209 F CB -0.966 38.034 39.000 -0.000 0.000 0.972 209 F HN 0.069 nan 8.300 nan 0.000 0.474 210 V N 0.282 120.157 119.914 -0.066 0.000 2.282 210 V HA -0.340 3.778 4.120 -0.005 0.000 0.249 210 V C 2.518 178.507 176.094 -0.174 0.000 1.057 210 V CA 2.345 64.516 62.300 -0.214 0.000 1.032 210 V CB -1.366 30.313 31.823 -0.241 0.000 0.645 210 V HN 0.604 nan 8.190 nan 0.000 0.447 211 S N -0.676 114.995 115.700 -0.048 0.000 2.524 211 S HA -0.042 4.425 4.470 -0.005 0.000 0.216 211 S C 1.551 176.123 174.600 -0.047 0.000 0.987 211 S CA 0.856 59.088 58.200 0.053 0.000 0.909 211 S CB 0.088 63.416 63.200 0.212 0.000 0.781 211 S HN 0.753 nan 8.310 nan 0.000 0.521 212 T N -2.353 112.088 114.554 -0.189 0.000 3.009 212 T HA 0.312 4.659 4.350 -0.005 0.000 0.267 212 T C 0.486 175.033 174.700 -0.256 0.000 0.942 212 T CA 0.150 62.118 62.100 -0.220 0.000 0.883 212 T CB -0.035 68.643 68.868 -0.317 0.000 1.192 212 T HN 0.216 nan 8.240 nan 0.000 0.524 213 S N 2.645 118.121 115.700 -0.373 0.000 2.531 213 S HA 0.324 4.792 4.470 -0.005 0.000 0.279 213 S C -1.601 172.837 174.600 -0.269 0.000 1.305 213 S CA -1.196 56.777 58.200 -0.377 0.000 1.058 213 S CB 1.060 63.762 63.200 -0.829 0.000 0.899 213 S HN 0.043 nan 8.310 nan 0.000 0.493 214 P HA -0.062 nan 4.420 nan 0.000 0.219 214 P C 1.265 178.515 177.300 -0.084 0.000 1.146 214 P CA 0.779 63.831 63.100 -0.079 0.000 0.808 214 P CB 0.187 31.868 31.700 -0.031 0.000 0.779 215 R N -0.621 119.808 120.500 -0.117 0.000 2.073 215 R HA 0.072 4.409 4.340 -0.005 0.000 0.229 215 R C 1.335 177.555 176.300 -0.134 0.000 1.120 215 R CA 0.533 56.588 56.100 -0.075 0.000 0.967 215 R CB -1.684 28.638 30.300 0.036 0.000 0.862 215 R HN 0.169 nan 8.270 nan 0.000 0.436 216 S N 1.656 117.155 115.700 -0.336 0.000 2.558 216 S HA 0.022 4.490 4.470 -0.005 0.000 0.291 216 S C -1.685 172.876 174.600 -0.065 0.000 1.306 216 S CA -0.974 57.065 58.200 -0.269 0.000 1.056 216 S CB 0.785 63.734 63.200 -0.418 0.000 0.836 216 S HN -0.009 nan 8.310 nan 0.000 0.504 217 P HA 0.195 nan 4.420 nan 0.000 0.239 217 P C 0.393 177.770 177.300 0.128 0.000 1.188 217 P CA 0.334 63.491 63.100 0.095 0.000 0.794 217 P CB 0.131 31.904 31.700 0.123 0.000 0.937 218 F N 0.276 120.150 119.950 -0.126 0.000 2.804 218 F HA 0.046 4.569 4.527 -0.005 0.000 0.303 218 F C 1.686 177.458 175.800 -0.046 0.000 1.154 218 F CA 0.850 58.807 58.000 -0.072 0.000 1.401 218 F CB -1.231 37.734 39.000 -0.059 0.000 1.106 218 F HN 0.000 nan 8.300 nan 0.000 0.568 219 T N -5.259 109.329 114.554 0.056 0.000 2.990 219 T HA 0.054 4.401 4.350 -0.005 0.000 0.250 219 T C 1.563 176.253 174.700 -0.018 0.000 1.041 219 T CA 0.720 62.828 62.100 0.012 0.000 1.010 219 T CB -0.493 68.362 68.868 -0.021 0.000 1.003 219 T HN 0.192 nan 8.240 nan 0.000 0.499 220 T N 1.708 116.243 114.554 -0.031 0.000 4.160 220 T HA 0.212 4.559 4.350 -0.005 0.000 0.200 220 T C 0.986 175.635 174.700 -0.084 0.000 0.730 220 T CA -0.650 61.439 62.100 -0.018 0.000 2.369 220 T CB -0.384 68.485 68.868 0.001 0.000 2.049 220 T HN 0.602 nan 8.240 nan 0.000 0.309 221 R N 2.612 123.049 120.500 -0.106 0.000 2.694 221 R HA 0.294 4.631 4.340 -0.005 0.000 0.268 221 R C -2.509 173.496 176.300 -0.491 0.000 1.061 221 R CA -1.487 54.421 56.100 -0.321 0.000 1.133 221 R CB -0.845 29.386 30.300 -0.116 0.000 1.020 221 R HN 0.363 nan 8.270 nan 0.000 0.475 222 P HA 0.049 nan 4.420 nan 0.000 0.271 222 P C -1.249 175.855 177.300 -0.325 0.000 1.218 222 P CA 0.029 62.806 63.100 -0.540 0.000 0.780 222 P CB 0.431 31.727 31.700 -0.672 0.000 0.901 223 F N 3.564 123.253 119.950 -0.435 0.000 2.671 223 F HA 0.470 4.995 4.527 -0.004 0.000 0.332 223 F C -1.442 174.251 175.800 -0.179 0.000 1.189 223 F CA -0.849 56.923 58.000 -0.380 0.000 0.988 223 F CB 0.907 39.544 39.000 -0.605 0.000 1.258 223 F HN 0.088 nan 8.300 nan 0.000 0.471 224 L N 5.482 126.302 121.223 -0.671 0.000 2.370 224 L HA 0.663 5.001 4.340 -0.005 0.000 0.266 224 L C -1.051 175.488 176.870 -0.552 0.000 1.002 224 L CA -0.818 53.703 54.840 -0.532 0.000 0.818 224 L CB 2.457 44.040 42.059 -0.794 0.000 1.325 224 L HN 0.518 nan 8.230 nan 0.000 0.418 225 Q N 1.579 121.316 119.800 -0.104 0.000 2.421 225 Q HA 0.691 5.028 4.340 -0.005 0.000 0.280 225 Q C -1.321 174.879 176.000 0.332 0.000 1.085 225 Q CA -1.115 54.715 55.803 0.045 0.000 0.807 225 Q CB 3.489 32.106 28.738 -0.202 0.000 1.405 225 Q HN 0.314 nan 8.270 nan 0.000 0.419 226 R N 1.397 122.075 120.500 0.297 0.000 2.518 226 R HA 0.410 4.747 4.340 -0.005 0.000 0.296 226 R C -2.290 174.036 176.300 0.042 0.000 1.080 226 R CA -0.340 55.832 56.100 0.121 0.000 0.922 226 R CB 0.791 31.078 30.300 -0.022 0.000 1.184 226 R HN 0.558 nan 8.270 nan 0.000 0.445 227 F N 4.917 124.729 119.950 -0.230 0.000 2.415 227 F HA 0.518 5.044 4.527 -0.002 0.000 0.348 227 F C -0.629 174.912 175.800 -0.432 0.000 1.119 227 F CA -0.310 57.531 58.000 -0.265 0.000 1.069 227 F CB 0.727 39.590 39.000 -0.227 0.000 1.124 227 F HN 0.535 nan 8.300 nan 0.000 0.472 228 H N 2.522 121.224 119.070 -0.615 0.000 2.747 228 H HA 0.199 4.753 4.556 -0.003 0.000 0.371 228 H C 0.915 175.861 175.328 -0.637 0.000 1.161 228 H CA 0.045 55.803 56.048 -0.484 0.000 1.167 228 H CB 2.028 31.661 29.762 -0.215 0.000 1.732 228 H HN 0.582 nan 8.280 nan 0.000 0.544 229 S N 0.271 115.858 115.700 -0.189 0.000 2.440 229 S HA -0.181 4.286 4.470 -0.005 0.000 0.238 229 S C 1.011 175.710 174.600 0.166 0.000 1.010 229 S CA 1.740 59.965 58.200 0.041 0.000 0.972 229 S CB -0.028 63.308 63.200 0.227 0.000 0.774 229 S HN 0.770 nan 8.310 nan 0.000 0.501 230 D N 1.406 121.854 120.400 0.079 0.000 2.422 230 D HA 0.044 4.681 4.640 -0.005 0.000 0.218 230 D C 0.894 177.232 176.300 0.063 0.000 1.047 230 D CA -0.109 53.907 54.000 0.027 0.000 0.885 230 D CB 0.053 40.842 40.800 -0.019 0.000 1.035 230 D HN 0.680 nan 8.370 nan 0.000 0.502 231 R N -1.022 119.559 120.500 0.134 0.000 2.808 231 R HA 0.520 4.857 4.340 -0.005 0.000 0.272 231 R C -1.230 175.164 176.300 0.157 0.000 0.995 231 R CA -0.905 55.268 56.100 0.122 0.000 0.917 231 R CB 1.414 31.661 30.300 -0.088 0.000 1.217 231 R HN -0.000 nan 8.270 nan 0.000 0.471 232 H N 1.819 120.909 119.070 0.033 0.000 2.970 232 H HA 0.276 4.829 4.556 -0.005 0.000 0.315 232 H C -1.025 174.241 175.328 -0.103 0.000 0.992 232 H CA -0.827 55.237 56.048 0.027 0.000 1.363 232 H CB 0.898 30.777 29.762 0.195 0.000 1.532 232 H HN 0.603 nan 8.280 nan 0.000 0.514 233 H N 3.949 122.976 119.070 -0.071 0.000 2.502 233 H HA 0.298 4.851 4.556 -0.006 0.000 0.327 233 H C -0.410 174.819 175.328 -0.165 0.000 1.099 233 H CA -0.512 55.440 56.048 -0.161 0.000 1.323 233 H CB 2.038 31.614 29.762 -0.309 0.000 1.450 233 H HN 0.265 nan 8.280 nan 0.000 0.502 234 V N 4.396 124.333 119.914 0.037 0.000 2.686 234 V HA 0.120 4.237 4.120 -0.005 0.000 0.306 234 V C -0.701 175.393 176.094 -0.000 0.000 1.065 234 V CA -0.777 61.463 62.300 -0.100 0.000 0.894 234 V CB 2.751 34.396 31.823 -0.297 0.000 1.004 234 V HN 0.421 nan 8.190 nan 0.000 0.424 235 L N 4.184 125.252 121.223 -0.258 0.000 2.294 235 L HA 0.710 5.047 4.340 -0.005 0.000 0.283 235 L C -0.846 175.893 176.870 -0.218 0.000 1.015 235 L CA 0.152 54.830 54.840 -0.269 0.000 0.831 235 L CB 1.360 43.050 42.059 -0.615 0.000 1.217 235 L HN 0.702 nan 8.230 nan 0.000 0.420 236 D N 4.313 124.696 120.400 -0.028 0.000 2.461 236 D HA 0.580 5.217 4.640 -0.005 0.000 0.240 236 D C 0.818 177.135 176.300 0.029 0.000 1.094 236 D CA 0.802 54.858 54.000 0.094 0.000 0.868 236 D CB 1.094 41.993 40.800 0.165 0.000 1.062 236 D HN 0.838 nan 8.370 nan 0.000 0.530 237 G N 3.535 112.292 108.800 -0.073 0.000 2.675 237 G HA2 -0.313 3.645 3.960 -0.005 0.000 0.312 237 G HA3 -0.313 3.645 3.960 -0.005 0.000 0.312 237 G C 0.778 175.794 174.900 0.193 0.000 1.186 237 G CA 0.527 45.647 45.100 0.033 0.000 0.965 237 G HN 0.539 nan 8.290 nan 0.000 0.548 238 L N 1.675 123.063 121.223 0.274 0.000 2.766 238 L HA 0.242 4.579 4.340 -0.005 0.000 0.242 238 L C 0.771 177.705 176.870 0.108 0.000 1.136 238 L CA 0.543 55.503 54.840 0.200 0.000 0.933 238 L CB 0.423 42.588 42.059 0.176 0.000 1.241 238 L HN 0.408 nan 8.230 nan 0.000 0.522 239 T N 2.616 117.224 114.554 0.091 0.000 2.752 239 T HA 0.224 4.571 4.350 -0.005 0.000 0.295 239 T C -0.238 174.497 174.700 0.058 0.000 0.923 239 T CA -0.047 62.092 62.100 0.066 0.000 1.112 239 T CB 1.090 69.995 68.868 0.062 0.000 0.884 239 T HN -0.074 nan 8.240 nan 0.000 0.525 240 L N 6.327 127.589 121.223 0.066 0.000 2.275 240 L HA 0.643 4.980 4.340 -0.005 0.000 0.288 240 L C -0.879 176.039 176.870 0.079 0.000 1.046 240 L CA -0.239 54.655 54.840 0.089 0.000 0.805 240 L CB 0.198 42.312 42.059 0.091 0.000 1.193 240 L HN 0.573 nan 8.230 nan 0.000 0.426 241 I N 3.732 124.356 120.570 0.089 0.000 2.689 241 I HA 0.535 4.703 4.170 -0.005 0.000 0.299 241 I C -0.582 175.591 176.117 0.092 0.000 1.059 241 I CA -0.579 60.760 61.300 0.065 0.000 1.055 241 I CB 2.393 40.408 38.000 0.026 0.000 1.243 241 I HN 0.490 nan 8.210 nan 0.000 0.425 242 T N 3.190 117.799 114.554 0.091 0.000 3.031 242 T HA 0.304 4.651 4.350 -0.005 0.000 0.305 242 T C -0.885 173.862 174.700 0.078 0.000 0.985 242 T CA -0.570 61.597 62.100 0.112 0.000 1.008 242 T CB 1.740 70.728 68.868 0.200 0.000 1.005 242 T HN 0.616 nan 8.240 nan 0.000 0.444 243 E N 2.160 122.426 120.200 0.110 0.000 2.244 243 E HA 0.673 5.020 4.350 -0.005 0.000 0.266 243 E C -0.700 176.021 176.600 0.202 0.000 0.914 243 E CA -0.931 55.565 56.400 0.161 0.000 0.794 243 E CB 1.441 31.283 29.700 0.237 0.000 1.210 243 E HN 0.387 nan 8.360 nan 0.000 0.414 244 R N 2.671 123.213 120.500 0.069 0.000 2.750 244 R HA 0.272 4.609 4.340 -0.005 0.000 0.281 244 R C -2.041 174.046 176.300 -0.354 0.000 0.972 244 R CA -1.993 54.032 56.100 -0.124 0.000 0.912 244 R CB 1.458 31.687 30.300 -0.119 0.000 1.187 244 R HN 0.362 nan 8.270 nan 0.000 0.464 245 P HA -0.231 nan 4.420 nan 0.000 0.218 245 P C 0.247 177.330 177.300 -0.363 0.000 1.146 245 P CA 1.459 63.981 63.100 -0.962 0.000 0.820 245 P CB 0.167 31.170 31.700 -1.163 0.000 0.778 246 D N -2.318 117.936 120.400 -0.243 0.000 2.347 246 D HA 0.049 4.686 4.640 -0.005 0.000 0.215 246 D C 1.441 177.770 176.300 0.048 0.000 0.976 246 D CA 0.965 54.907 54.000 -0.096 0.000 0.884 246 D CB -0.998 39.744 40.800 -0.097 0.000 0.915 246 D HN 0.244 nan 8.370 nan 0.000 0.526 247 G N -0.147 108.646 108.800 -0.011 0.000 2.159 247 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.227 247 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.227 247 G C 0.228 175.084 174.900 -0.074 0.000 0.986 247 G CA 0.214 45.275 45.100 -0.065 0.000 0.651 247 G HN 0.787 nan 8.290 nan 0.000 0.523 248 S N -0.372 115.301 115.700 -0.046 0.000 2.585 248 S HA 0.916 5.383 4.470 -0.005 0.000 0.277 248 S C 0.136 174.726 174.600 -0.016 0.000 1.241 248 S CA 0.452 58.633 58.200 -0.032 0.000 1.041 248 S CB 2.519 65.703 63.200 -0.027 0.000 0.987 248 S HN 1.958 nan 8.310 nan 0.000 0.512 249 A N 1.627 124.443 122.820 -0.008 0.000 2.556 249 A HA 0.744 5.062 4.320 -0.005 0.000 0.294 249 A C -1.601 175.993 177.584 0.016 0.000 1.091 249 A CA -0.894 51.150 52.037 0.013 0.000 0.704 249 A CB 1.408 20.416 19.000 0.013 0.000 1.300 249 A HN 0.804 nan 8.150 nan 0.000 0.406 250 D N 1.002 121.420 120.400 0.030 0.000 2.593 250 D HA 0.564 5.201 4.640 -0.005 0.000 0.251 250 D C -1.239 175.084 176.300 0.037 0.000 1.140 250 D CA 0.125 54.144 54.000 0.030 0.000 0.855 250 D CB 1.806 42.628 40.800 0.036 0.000 1.267 250 D HN 0.278 nan 8.370 nan 0.000 0.532 251 I N 1.471 122.059 120.570 0.030 0.000 2.474 251 I HA 0.420 4.587 4.170 -0.005 0.000 0.294 251 I C 0.058 176.193 176.117 0.031 0.000 1.005 251 I CA -0.568 60.752 61.300 0.033 0.000 1.113 251 I CB 1.879 39.896 38.000 0.028 0.000 1.289 251 I HN 0.108 nan 8.210 nan 0.000 0.436 252 R N 3.998 124.519 120.500 0.036 0.000 2.533 252 R HA 0.815 5.152 4.340 -0.005 0.000 0.288 252 R C -1.327 174.996 176.300 0.037 0.000 1.039 252 R CA -0.714 55.405 56.100 0.032 0.000 0.909 252 R CB 1.690 32.008 30.300 0.029 0.000 1.195 252 R HN 0.778 nan 8.270 nan 0.000 0.438 253 A N 6.162 129.001 122.820 0.031 0.000 2.350 253 A HA 0.330 4.647 4.320 -0.005 0.000 0.293 253 A C -0.049 177.556 177.584 0.035 0.000 1.231 253 A CA -0.393 51.665 52.037 0.035 0.000 0.883 253 A CB 0.030 19.046 19.000 0.026 0.000 1.133 253 A HN 0.671 nan 8.150 nan 0.000 0.533 254 L N 1.815 123.067 121.223 0.048 0.000 2.479 254 L HA 0.532 4.869 4.340 -0.005 0.000 0.249 254 L C 1.075 177.970 176.870 0.042 0.000 1.178 254 L CA -0.427 54.442 54.840 0.048 0.000 0.811 254 L CB 1.133 43.231 42.059 0.065 0.000 1.187 254 L HN 0.777 nan 8.230 nan 0.000 0.480 255 T N -3.457 111.119 114.554 0.036 0.000 2.841 255 T HA 0.352 4.700 4.350 -0.005 0.000 0.283 255 T C -2.123 172.598 174.700 0.034 0.000 1.000 255 T CA -2.001 60.112 62.100 0.021 0.000 0.977 255 T CB 1.931 70.804 68.868 0.009 0.000 0.979 255 T HN 0.250 nan 8.240 nan 0.000 0.446 256 P HA -0.222 nan 4.420 nan 0.000 0.226 256 P C 1.812 179.141 177.300 0.049 0.000 1.154 256 P CA 2.080 65.209 63.100 0.047 0.000 0.918 256 P CB -0.321 31.375 31.700 -0.008 0.000 0.790 257 G N -0.730 108.086 108.800 0.026 0.000 2.462 257 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.220 257 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.220 257 G C 1.324 176.242 174.900 0.030 0.000 1.121 257 G CA 0.818 45.932 45.100 0.024 0.000 0.758 257 G HN 0.364 nan 8.290 nan 0.000 0.559 258 E N -0.113 120.108 120.200 0.035 0.000 2.170 258 E HA 0.116 4.463 4.350 -0.005 0.000 0.191 258 E C 2.436 179.065 176.600 0.048 0.000 0.981 258 E CA -0.244 56.178 56.400 0.037 0.000 0.830 258 E CB -0.104 29.618 29.700 0.036 0.000 0.775 258 E HN 0.335 nan 8.360 nan 0.000 0.470 259 L N 1.105 122.365 121.223 0.062 0.000 2.026 259 L HA -0.262 4.075 4.340 -0.005 0.000 0.231 259 L C -0.511 176.392 176.870 0.055 0.000 1.095 259 L CA 2.141 57.020 54.840 0.066 0.000 0.810 259 L CB -1.754 40.356 42.059 0.087 0.000 0.909 259 L HN 0.146 nan 8.230 nan 0.000 0.444 260 P HA -0.233 nan 4.420 nan 0.000 0.215 260 P C 1.295 178.621 177.300 0.043 0.000 1.163 260 P CA 1.681 64.805 63.100 0.040 0.000 0.894 260 P CB 0.033 31.753 31.700 0.033 0.000 0.791 261 E N 0.003 120.226 120.200 0.038 0.000 2.026 261 E HA -0.199 4.148 4.350 -0.005 0.000 0.206 261 E C 1.834 178.462 176.600 0.046 0.000 1.028 261 E CA 2.000 58.419 56.400 0.032 0.000 0.845 261 E CB -1.421 28.293 29.700 0.023 0.000 0.772 261 E HN -0.086 nan 8.360 nan 0.000 0.462 262 V N 1.070 121.022 119.914 0.064 0.000 2.380 262 V HA -0.271 3.846 4.120 -0.005 0.000 0.251 262 V C 2.532 178.767 176.094 0.235 0.000 1.063 262 V CA 2.075 64.442 62.300 0.112 0.000 1.055 262 V CB -0.614 31.296 31.823 0.145 0.000 0.657 262 V HN 0.367 nan 8.190 nan 0.000 0.455 263 I N -0.039 120.642 120.570 0.185 0.000 2.830 263 I HA -0.139 4.028 4.170 -0.005 0.000 0.263 263 I C 2.180 178.401 176.117 0.172 0.000 1.230 263 I CA 1.074 62.494 61.300 0.200 0.000 1.480 263 I CB -0.339 37.691 38.000 0.050 0.000 1.095 263 I HN 0.418 nan 8.210 nan 0.000 0.455 264 N N -0.146 118.616 118.700 0.104 0.000 2.482 264 N HA -0.045 4.692 4.740 -0.005 0.000 0.179 264 N C 1.639 177.170 175.510 0.036 0.000 1.039 264 N CA 0.563 53.650 53.050 0.063 0.000 0.884 264 N CB 0.392 38.901 38.487 0.038 0.000 1.113 264 N HN 0.233 nan 8.380 nan 0.000 0.440 265 E N 1.394 121.600 120.200 0.011 0.000 2.021 265 E HA 0.030 4.377 4.350 -0.005 0.000 0.189 265 E C 2.135 178.667 176.600 -0.113 0.000 0.980 265 E CA 0.513 56.888 56.400 -0.042 0.000 0.803 265 E CB -0.320 29.347 29.700 -0.056 0.000 0.766 265 E HN 0.269 nan 8.360 nan 0.000 0.449 266 L N -0.519 120.571 121.223 -0.223 0.000 2.270 266 L HA 0.013 4.350 4.340 -0.005 0.000 0.210 266 L C 1.672 178.106 176.870 -0.726 0.000 1.104 266 L CA 0.622 55.121 54.840 -0.568 0.000 0.804 266 L CB -0.047 41.447 42.059 -0.941 0.000 0.937 266 L HN 0.039 nan 8.230 nan 0.000 0.450 267 F N -1.542 118.396 119.950 -0.020 0.000 2.706 267 F HA 0.136 4.662 4.527 -0.003 0.000 0.308 267 F C 0.494 176.296 175.800 0.003 0.000 1.095 267 F CA -0.580 57.418 58.000 -0.003 0.000 1.244 267 F CB 0.237 39.220 39.000 -0.029 0.000 1.063 267 F HN -0.026 nan 8.300 nan 0.000 0.582 268 D N 1.727 122.192 120.400 0.109 0.000 2.723 268 D HA -0.200 4.437 4.640 -0.005 0.000 0.236 268 D C -0.173 176.172 176.300 0.075 0.000 1.138 268 D CA 0.706 54.748 54.000 0.072 0.000 0.676 268 D CB -1.268 39.563 40.800 0.052 0.000 1.069 268 D HN 0.267 nan 8.370 nan 0.000 0.430 269 I N 0.910 121.535 120.570 0.091 0.000 2.389 269 I HA 0.175 4.342 4.170 -0.005 0.000 0.288 269 I C 0.447 176.586 176.117 0.036 0.000 0.999 269 I CA -0.516 60.817 61.300 0.054 0.000 1.129 269 I CB 1.726 39.752 38.000 0.043 0.000 1.288 269 I HN -0.204 nan 8.210 nan 0.000 0.444 270 E N 6.927 127.140 120.200 0.022 0.000 2.109 270 E HA 0.528 4.875 4.350 -0.005 0.000 0.278 270 E C -1.119 175.487 176.600 0.009 0.000 0.954 270 E CA -0.438 55.973 56.400 0.018 0.000 0.779 270 E CB 1.603 31.314 29.700 0.019 0.000 1.093 270 E HN 0.427 nan 8.360 nan 0.000 0.401 271 L N 4.846 126.074 121.223 0.007 0.000 2.334 271 L HA 0.506 4.843 4.340 -0.005 0.000 0.273 271 L C -2.154 174.720 176.870 0.007 0.000 1.013 271 L CA -2.290 52.551 54.840 0.002 0.000 0.816 271 L CB 1.495 43.551 42.059 -0.004 0.000 1.278 271 L HN 0.341 nan 8.230 nan 0.000 0.431 272 P HA 0.056 nan 4.420 nan 0.000 0.269 272 P C 0.740 178.047 177.300 0.012 0.000 1.215 272 P CA -0.105 63.001 63.100 0.009 0.000 0.780 272 P CB 0.807 32.512 31.700 0.008 0.000 0.898 273 G N 3.120 111.928 108.800 0.013 0.000 2.513 273 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.219 273 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.219 273 G C -1.030 173.880 174.900 0.017 0.000 1.160 273 G CA 0.990 46.099 45.100 0.015 0.000 0.767 273 G HN 0.457 nan 8.290 nan 0.000 0.571 274 P HA -0.106 nan 4.420 nan 0.000 0.213 274 P C 1.366 178.680 177.300 0.022 0.000 1.176 274 P CA 1.668 64.779 63.100 0.018 0.000 0.919 274 P CB -0.100 31.609 31.700 0.015 0.000 0.791 275 D N -1.021 119.390 120.400 0.018 0.000 2.190 275 D HA -0.154 4.484 4.640 -0.005 0.000 0.200 275 D C 1.933 178.248 176.300 0.026 0.000 0.992 275 D CA 1.011 55.022 54.000 0.018 0.000 0.854 275 D CB -0.712 40.092 40.800 0.005 0.000 0.936 275 D HN 0.053 nan 8.370 nan 0.000 0.462 276 L N 1.354 122.592 121.223 0.024 0.000 2.046 276 L HA -0.150 4.187 4.340 -0.005 0.000 0.208 276 L C 1.686 178.585 176.870 0.048 0.000 1.077 276 L CA 1.660 56.519 54.840 0.031 0.000 0.747 276 L CB -0.457 41.618 42.059 0.026 0.000 0.896 276 L HN -0.106 nan 8.230 nan 0.000 0.432 277 D N -0.617 119.808 120.400 0.040 0.000 2.097 277 D HA -0.126 4.511 4.640 -0.005 0.000 0.197 277 D C 2.201 178.536 176.300 0.059 0.000 0.984 277 D CA 1.404 55.430 54.000 0.042 0.000 0.826 277 D CB -0.348 40.470 40.800 0.029 0.000 0.973 277 D HN 0.354 nan 8.370 nan 0.000 0.460 278 A N 1.025 123.880 122.820 0.059 0.000 2.024 278 A HA -0.136 4.181 4.320 -0.005 0.000 0.220 278 A C 2.127 179.793 177.584 0.137 0.000 1.164 278 A CA 0.835 52.918 52.037 0.077 0.000 0.643 278 A CB -0.481 18.554 19.000 0.059 0.000 0.806 278 A HN 0.163 nan 8.150 nan 0.000 0.451 279 L N 0.097 121.403 121.223 0.139 0.000 2.034 279 L HA -0.091 4.247 4.340 -0.005 0.000 0.203 279 L C 2.869 179.935 176.870 0.327 0.000 1.074 279 L CA 2.604 57.584 54.840 0.233 0.000 0.748 279 L CB -1.591 40.532 42.059 0.106 0.000 0.905 279 L HN 0.625 nan 8.230 nan 0.000 0.439 280 T N -3.178 111.483 114.554 0.179 0.000 2.996 280 T HA -0.102 4.245 4.350 -0.005 0.000 0.271 280 T C 0.812 175.546 174.700 0.057 0.000 1.126 280 T CA 1.159 63.334 62.100 0.124 0.000 1.103 280 T CB -0.830 68.080 68.868 0.070 0.000 0.870 280 T HN 0.493 nan 8.240 nan 0.000 0.528 281 T N -2.255 112.334 114.554 0.058 0.000 3.588 281 T HA 0.625 4.972 4.350 -0.005 0.000 0.253 281 T C -0.014 174.692 174.700 0.010 0.000 0.887 281 T CA -0.524 61.569 62.100 -0.012 0.000 1.582 281 T CB 0.510 69.372 68.868 -0.011 0.000 0.810 281 T HN 0.458 nan 8.240 nan 0.000 0.598 282 G N 0.281 109.087 108.800 0.009 0.000 3.251 282 G HA2 0.615 4.572 3.960 -0.005 0.000 0.248 282 G HA3 0.615 4.572 3.960 -0.005 0.000 0.248 282 G C 0.672 175.563 174.900 -0.016 0.000 1.320 282 G CA -0.081 45.062 45.100 0.073 0.000 0.982 282 G HN 0.304 nan 8.290 nan 0.000 0.575 283 S N -0.781 114.966 115.700 0.078 0.000 2.335 283 S HA -0.100 4.367 4.470 -0.005 0.000 0.216 283 S C 2.071 176.671 174.600 0.001 0.000 1.032 283 S CA 2.247 60.468 58.200 0.036 0.000 1.000 283 S CB -0.627 62.620 63.200 0.079 0.000 0.928 283 S HN 0.689 nan 8.310 nan 0.000 0.434 284 W N 2.835 124.125 121.300 -0.017 0.000 2.256 284 W HA -0.196 4.461 4.660 -0.004 0.000 0.311 284 W C 0.602 177.109 176.519 -0.020 0.000 1.258 284 W CA 0.520 57.852 57.345 -0.022 0.000 1.269 284 W CB -1.742 27.701 29.460 -0.028 0.000 1.134 284 W HN 0.256 nan 8.180 nan 0.000 0.518 285 L N 0.000 120.637 121.223 -0.977 0.000 2.949 285 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 285 L CA 0.000 54.279 54.840 -0.935 0.000 0.813 285 L CB 0.000 41.556 42.059 -0.839 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502