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_D 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 0.000 176.244 176.300 -0.093 0.000 2.045 5 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 5 D CB 0.000 40.752 40.800 -0.081 0.000 0.688 6 D N -0.844 119.533 120.400 -0.040 0.000 2.374 6 D HA 0.359 4.998 4.640 -0.001 0.000 0.239 6 D C -2.127 174.253 176.300 0.133 0.000 0.991 6 D CA -1.446 52.565 54.000 0.019 0.000 0.960 6 D CB 2.207 43.019 40.800 0.021 0.000 1.284 6 D HN -0.113 nan 8.370 nan 0.000 0.512 7 P HA -0.258 nan 4.420 nan 0.000 0.222 7 P C 1.300 178.607 177.300 0.012 0.000 1.155 7 P CA 3.006 66.121 63.100 0.025 0.000 0.890 7 P CB -0.070 31.620 31.700 -0.017 0.000 0.790 8 A N -2.428 120.381 122.820 -0.018 0.000 2.070 8 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 8 A C 1.348 178.667 177.584 -0.441 0.000 1.159 8 A CA 1.330 53.232 52.037 -0.225 0.000 0.656 8 A CB -1.511 17.316 19.000 -0.289 0.000 0.800 8 A HN 0.245 nan 8.150 nan 0.000 0.453 9 Y N -0.695 119.404 120.300 -0.335 0.000 2.493 9 Y HA 0.231 4.780 4.550 -0.001 0.000 0.275 9 Y C 1.108 176.622 175.900 -0.643 0.000 1.183 9 Y CA -0.362 57.414 58.100 -0.541 0.000 1.258 9 Y CB -0.140 38.045 38.460 -0.458 0.000 1.108 9 Y HN 0.380 nan 8.280 nan 0.000 0.521 10 H N -3.084 115.796 119.070 -0.316 0.000 3.024 10 H HA 0.170 4.726 4.556 -0.001 0.000 0.305 10 H C -0.821 174.093 175.328 -0.690 0.000 1.506 10 H CA -0.973 54.860 56.048 -0.359 0.000 1.324 10 H CB 0.917 30.649 29.762 -0.049 0.000 1.925 10 H HN 0.148 nan 8.280 nan 0.000 0.661 11 W N -0.040 121.349 121.300 0.148 0.000 2.128 11 W HA 0.298 4.958 4.660 -0.001 0.000 0.356 11 W C -0.144 176.400 176.519 0.043 0.000 0.891 11 W CA -0.481 56.902 57.345 0.063 0.000 2.408 11 W CB -0.458 29.018 29.460 0.028 0.000 1.234 11 W HN 0.626 nan 8.180 nan 0.000 0.597 12 N N -0.183 118.615 118.700 0.163 0.000 2.708 12 N HA -0.238 4.502 4.740 -0.001 0.000 0.249 12 N C 1.509 177.077 175.510 0.097 0.000 1.097 12 N CA 0.310 53.421 53.050 0.101 0.000 0.710 12 N CB -0.904 37.631 38.487 0.080 0.000 1.032 12 N HN 0.475 nan 8.380 nan 0.000 0.551 13 G N 0.395 109.265 108.800 0.117 0.000 2.475 13 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 13 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 13 G C 1.566 176.491 174.900 0.042 0.000 1.125 13 G CA 1.078 46.222 45.100 0.073 0.000 0.755 13 G HN 0.590 nan 8.290 nan 0.000 0.565 14 A N 0.591 123.433 122.820 0.037 0.000 2.019 14 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 14 A C 2.061 179.661 177.584 0.028 0.000 1.164 14 A CA 1.652 53.703 52.037 0.024 0.000 0.644 14 A CB -0.259 18.748 19.000 0.012 0.000 0.805 14 A HN 0.468 nan 8.150 nan 0.000 0.449 15 E N -1.238 118.982 120.200 0.034 0.000 2.502 15 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 15 E C -0.101 176.524 176.600 0.043 0.000 1.062 15 E CA -0.352 56.070 56.400 0.037 0.000 0.867 15 E CB -0.041 29.683 29.700 0.039 0.000 0.888 15 E HN 0.532 nan 8.360 nan 0.000 0.510 16 L N 1.256 122.501 121.223 0.036 0.000 2.312 16 L HA 0.168 4.507 4.340 -0.001 0.000 0.281 16 L C -0.273 176.631 176.870 0.057 0.000 1.070 16 L CA -0.304 54.557 54.840 0.034 0.000 0.805 16 L CB 1.233 43.286 42.059 -0.009 0.000 1.174 16 L HN -0.259 nan 8.230 nan 0.000 0.434 17 D N 4.178 124.631 120.400 0.089 0.000 2.483 17 D HA 0.011 4.651 4.640 -0.001 0.000 0.220 17 D C 1.105 177.485 176.300 0.134 0.000 1.173 17 D CA -0.128 53.942 54.000 0.117 0.000 0.964 17 D CB 0.475 41.377 40.800 0.171 0.000 1.046 17 D HN 0.644 nan 8.370 nan 0.000 0.517 18 L N 3.733 125.021 121.223 0.109 0.000 2.021 18 L HA -0.221 4.119 4.340 -0.001 0.000 0.215 18 L C 1.548 178.510 176.870 0.154 0.000 1.074 18 L CA 1.907 56.825 54.840 0.129 0.000 0.760 18 L CB -0.193 41.915 42.059 0.082 0.000 0.889 18 L HN 0.324 nan 8.230 nan 0.000 0.433 19 D N -0.572 119.901 120.400 0.123 0.000 2.084 19 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 19 D C 2.177 178.547 176.300 0.117 0.000 0.990 19 D CA 1.581 55.649 54.000 0.113 0.000 0.826 19 D CB -0.318 40.538 40.800 0.094 0.000 0.971 19 D HN 0.478 nan 8.370 nan 0.000 0.453 20 A N 0.431 123.334 122.820 0.139 0.000 1.917 20 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 20 A C 2.224 179.873 177.584 0.109 0.000 1.182 20 A CA 1.603 53.727 52.037 0.144 0.000 0.633 20 A CB -1.077 18.061 19.000 0.231 0.000 0.819 20 A HN 0.368 nan 8.150 nan 0.000 0.448 21 Y N 0.273 120.591 120.300 0.030 0.000 2.220 21 Y HA -0.023 4.526 4.550 -0.001 0.000 0.291 21 Y C 1.870 177.803 175.900 0.056 0.000 1.129 21 Y CA 1.537 59.650 58.100 0.021 0.000 1.161 21 Y CB -0.289 38.182 38.460 0.019 0.000 0.997 21 Y HN 0.183 nan 8.280 nan 0.000 0.522 22 L N -0.215 120.959 121.223 -0.082 0.000 2.275 22 L HA -0.150 4.190 4.340 -0.001 0.000 0.215 22 L C 2.536 179.397 176.870 -0.015 0.000 1.119 22 L CA 0.972 55.754 54.840 -0.097 0.000 0.790 22 L CB -0.712 41.407 42.059 0.099 0.000 0.919 22 L HN 0.383 nan 8.230 nan 0.000 0.443 23 A N -0.657 122.158 122.820 -0.009 0.000 1.943 23 A HA -0.083 4.236 4.320 -0.001 0.000 0.213 23 A C 2.354 179.924 177.584 -0.024 0.000 1.181 23 A CA 0.339 52.386 52.037 0.016 0.000 0.653 23 A CB -0.290 18.735 19.000 0.042 0.000 0.833 23 A HN 0.122 nan 8.150 nan 0.000 0.451 24 R N 0.865 121.323 120.500 -0.070 0.000 2.170 24 R HA -0.129 4.211 4.340 -0.001 0.000 0.242 24 R C 1.453 177.691 176.300 -0.103 0.000 1.145 24 R CA 1.829 57.882 56.100 -0.078 0.000 0.984 24 R CB -0.597 29.651 30.300 -0.087 0.000 0.869 24 R HN 0.776 nan 8.270 nan 0.000 0.455 25 I N -4.214 116.263 120.570 -0.156 0.000 4.025 25 I HA 0.356 4.526 4.170 -0.001 0.000 0.336 25 I C 0.595 176.729 176.117 0.028 0.000 1.390 25 I CA 0.344 61.590 61.300 -0.091 0.000 1.099 25 I CB 0.297 38.201 38.000 -0.160 0.000 1.049 25 I HN 0.058 nan 8.210 nan 0.000 0.394 26 G N 2.608 111.428 108.800 0.033 0.000 2.333 26 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.296 26 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.296 26 G C -0.319 174.648 174.900 0.112 0.000 1.059 26 G CA 0.146 45.286 45.100 0.066 0.000 1.050 26 G HN 0.555 nan 8.290 nan 0.000 0.508 27 F N 0.669 120.610 119.950 -0.015 0.000 2.411 27 F HA 0.603 5.130 4.527 -0.001 0.000 0.350 27 F C 0.725 176.531 175.800 0.011 0.000 1.114 27 F CA -0.398 57.607 58.000 0.009 0.000 1.135 27 F CB 1.515 40.515 39.000 -0.000 0.000 1.120 27 F HN 0.324 nan 8.300 nan 0.000 0.495 28 A N 4.504 126.866 122.820 -0.762 0.000 2.585 28 A HA 0.495 4.814 4.320 -0.001 0.000 0.266 28 A C 0.821 177.988 177.584 -0.694 0.000 1.178 28 A CA 0.264 51.975 52.037 -0.544 0.000 0.966 28 A CB -0.737 18.104 19.000 -0.265 0.000 1.170 28 A HN 0.894 nan 8.150 nan 0.000 0.558 29 G N -0.334 107.643 108.800 -1.373 0.000 2.509 29 G HA2 0.408 4.367 3.960 -0.001 0.000 0.269 29 G HA3 0.408 4.367 3.960 -0.001 0.000 0.269 29 G C -0.108 174.645 174.900 -0.246 0.000 1.416 29 G CA -0.273 44.413 45.100 -0.690 0.000 1.052 29 G HN 0.386 nan 8.290 nan 0.000 0.542 30 E N -0.649 119.604 120.200 0.089 0.000 2.319 30 E HA 0.230 4.579 4.350 -0.001 0.000 0.268 30 E C -0.093 176.701 176.600 0.323 0.000 1.050 30 E CA -0.536 55.970 56.400 0.176 0.000 0.878 30 E CB 0.616 30.371 29.700 0.091 0.000 1.066 30 E HN 0.288 nan 8.360 nan 0.000 0.406 31 R N 2.244 122.866 120.500 0.202 0.000 4.390 31 R HA 0.362 4.701 4.340 -0.001 0.000 0.229 31 R C -0.818 175.488 176.300 0.010 0.000 1.674 31 R CA -0.168 56.005 56.100 0.122 0.000 1.526 31 R CB 0.423 30.784 30.300 0.102 0.000 1.418 31 R HN 0.359 nan 8.270 nan 0.000 0.790 32 A N 1.659 124.464 122.820 -0.025 0.000 2.572 32 A HA 0.487 4.806 4.320 -0.001 0.000 0.295 32 A C -2.541 174.844 177.584 -0.330 0.000 1.072 32 A CA -1.638 50.315 52.037 -0.140 0.000 0.691 32 A CB 1.527 20.481 19.000 -0.076 0.000 1.291 32 A HN 0.126 nan 8.150 nan 0.000 0.404 33 P HA 0.073 nan 4.420 nan 0.000 0.237 33 P C 0.256 177.278 177.300 -0.465 0.000 1.701 33 P CA 0.580 62.971 63.100 -1.181 0.000 0.955 33 P CB -0.870 30.291 31.700 -0.898 0.000 1.937 34 T N -2.198 112.266 114.554 -0.150 0.000 2.944 34 T HA 0.271 4.621 4.350 -0.001 0.000 0.284 34 T C 0.948 175.765 174.700 0.196 0.000 1.010 34 T CA -0.832 61.297 62.100 0.049 0.000 1.025 34 T CB 1.308 70.200 68.868 0.040 0.000 1.079 34 T HN -0.037 nan 8.240 nan 0.000 0.516 35 L N 1.531 122.815 121.223 0.101 0.000 2.240 35 L HA 0.314 4.653 4.340 -0.001 0.000 0.211 35 L C 2.618 179.460 176.870 -0.047 0.000 1.106 35 L CA 1.910 56.735 54.840 -0.026 0.000 0.793 35 L CB -1.177 40.815 42.059 -0.112 0.000 0.927 35 L HN 0.919 nan 8.230 nan 0.000 0.446 36 A N -1.636 121.196 122.820 0.020 0.000 1.969 36 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 36 A C 2.245 179.889 177.584 0.100 0.000 1.169 36 A CA 2.005 54.059 52.037 0.029 0.000 0.635 36 A CB -0.926 18.093 19.000 0.033 0.000 0.810 36 A HN 0.458 nan 8.150 nan 0.000 0.445 37 T N -0.212 114.451 114.554 0.183 0.000 2.896 37 T HA -0.048 4.301 4.350 -0.001 0.000 0.263 37 T C 1.805 176.664 174.700 0.265 0.000 1.050 37 T CA 1.289 63.581 62.100 0.320 0.000 1.140 37 T CB -0.255 68.820 68.868 0.345 0.000 0.877 37 T HN 0.300 nan 8.240 nan 0.000 0.457 38 L N 1.519 122.842 121.223 0.166 0.000 2.017 38 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 38 L C 2.393 179.252 176.870 -0.019 0.000 1.073 38 L CA 1.730 56.518 54.840 -0.087 0.000 0.745 38 L CB -0.434 41.430 42.059 -0.325 0.000 0.894 38 L HN 0.062 nan 8.230 nan 0.000 0.432 39 R N -0.679 119.798 120.500 -0.037 0.000 2.127 39 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 39 R C 2.185 178.566 176.300 0.134 0.000 1.134 39 R CA 1.587 57.689 56.100 0.004 0.000 0.975 39 R CB -0.251 30.023 30.300 -0.044 0.000 0.865 39 R HN 0.588 nan 8.270 nan 0.000 0.447 40 E N 0.825 121.134 120.200 0.182 0.000 2.086 40 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 40 E C 1.903 178.740 176.600 0.395 0.000 0.975 40 E CA 0.386 56.947 56.400 0.268 0.000 0.813 40 E CB 0.085 29.959 29.700 0.289 0.000 0.768 40 E HN 0.211 nan 8.360 nan 0.000 0.457 41 L N 0.554 121.990 121.223 0.355 0.000 2.042 41 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 41 L C 2.509 179.680 176.870 0.501 0.000 1.076 41 L CA 0.894 55.941 54.840 0.344 0.000 0.749 41 L CB -0.355 41.771 42.059 0.111 0.000 0.893 41 L HN 0.133 nan 8.230 nan 0.000 0.432 42 V N -1.227 118.928 119.914 0.402 0.000 2.427 42 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 42 V C 2.173 178.392 176.094 0.208 0.000 1.051 42 V CA 1.698 64.118 62.300 0.199 0.000 1.048 42 V CB -0.607 31.266 31.823 0.084 0.000 0.666 42 V HN 0.413 nan 8.190 nan 0.000 0.456 43 Y N 1.296 121.691 120.300 0.159 0.000 2.163 43 Y HA -0.173 4.376 4.550 -0.001 0.000 0.288 43 Y C 2.724 178.730 175.900 0.177 0.000 1.136 43 Y CA 1.593 59.792 58.100 0.165 0.000 1.147 43 Y CB -0.178 38.373 38.460 0.151 0.000 0.987 43 Y HN 0.039 nan 8.280 nan 0.000 0.509 44 R N -0.580 120.201 120.500 0.469 0.000 2.073 44 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 44 R C 2.197 178.609 176.300 0.186 0.000 1.134 44 R CA 1.999 58.298 56.100 0.333 0.000 0.952 44 R CB -1.483 29.020 30.300 0.338 0.000 0.850 44 R HN 0.554 nan 8.270 nan 0.000 0.433 45 H N 0.771 119.933 119.070 0.153 0.000 2.270 45 H HA -0.120 4.435 4.556 -0.001 0.000 0.299 45 H C 2.045 177.392 175.328 0.032 0.000 1.077 45 H CA 3.066 59.181 56.048 0.111 0.000 1.294 45 H CB -0.114 29.745 29.762 0.162 0.000 1.371 45 H HN 0.340 nan 8.280 nan 0.000 0.491 46 T N -2.219 112.443 114.554 0.181 0.000 2.685 46 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 46 T C 1.901 176.664 174.700 0.105 0.000 1.034 46 T CA 1.980 64.147 62.100 0.112 0.000 1.149 46 T CB -1.081 67.810 68.868 0.039 0.000 0.860 46 T HN 0.582 nan 8.240 nan 0.000 0.449 47 T N -1.870 112.689 114.554 0.008 0.000 3.144 47 T HA 0.737 5.086 4.350 -0.001 0.000 0.249 47 T C 1.565 176.231 174.700 -0.056 0.000 1.089 47 T CA 0.129 62.185 62.100 -0.075 0.000 0.989 47 T CB 0.099 68.829 68.868 -0.230 0.000 0.992 47 T HN 0.555 nan 8.240 nan 0.000 0.540 48 A N 1.455 124.244 122.820 -0.052 0.000 2.011 48 A HA 0.541 4.860 4.320 -0.001 0.000 0.204 48 A C 0.667 178.200 177.584 -0.084 0.000 1.520 48 A CA -0.175 51.826 52.037 -0.060 0.000 0.819 48 A CB 0.218 19.174 19.000 -0.073 0.000 1.087 48 A HN 0.422 nan 8.150 nan 0.000 0.526 49 I N 1.498 121.965 120.570 -0.171 0.000 2.575 49 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 49 I C -2.580 173.530 176.117 -0.012 0.000 1.085 49 I CA -2.389 58.829 61.300 -0.137 0.000 1.403 49 I CB -0.090 37.733 38.000 -0.295 0.000 1.409 49 I HN 0.048 nan 8.210 nan 0.000 0.557 50 P HA 0.262 nan 4.420 nan 0.000 0.281 50 P C -0.930 176.453 177.300 0.138 0.000 1.249 50 P CA -0.340 62.825 63.100 0.108 0.000 0.810 50 P CB 0.638 32.395 31.700 0.094 0.000 1.008 51 F N 2.562 122.523 119.950 0.018 0.000 2.402 51 F HA 0.434 4.960 4.527 -0.001 0.000 0.355 51 F C -0.180 175.564 175.800 -0.093 0.000 1.123 51 F CA -0.489 57.506 58.000 -0.007 0.000 1.021 51 F CB 0.810 39.816 39.000 0.010 0.000 1.160 51 F HN 0.375 nan 8.300 nan 0.000 0.451 52 E N 3.157 123.183 120.200 -0.290 0.000 2.449 52 E HA 0.382 4.732 4.350 -0.001 0.000 0.278 52 E C -1.268 175.143 176.600 -0.315 0.000 0.992 52 E CA -0.937 55.321 56.400 -0.237 0.000 0.807 52 E CB 1.429 31.021 29.700 -0.181 0.000 1.350 52 E HN 0.403 nan 8.360 nan 0.000 0.462 53 N N 1.167 119.744 118.700 -0.204 0.000 2.232 53 N HA 0.086 4.825 4.740 -0.001 0.000 0.240 53 N C 0.591 176.031 175.510 -0.117 0.000 1.307 53 N CA -0.173 52.819 53.050 -0.098 0.000 0.859 53 N CB -0.089 38.349 38.487 -0.082 0.000 1.260 53 N HN 0.577 nan 8.380 nan 0.000 0.501 54 L N 0.494 121.625 121.223 -0.154 0.000 2.081 54 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 54 L C 2.241 179.055 176.870 -0.093 0.000 1.080 54 L CA 1.420 56.178 54.840 -0.136 0.000 0.754 54 L CB -0.304 41.681 42.059 -0.122 0.000 0.893 54 L HN 0.132 nan 8.230 nan 0.000 0.433 55 E N 0.296 120.445 120.200 -0.085 0.000 2.058 55 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 55 E C 2.326 178.909 176.600 -0.028 0.000 0.997 55 E CA 1.540 57.907 56.400 -0.055 0.000 0.801 55 E CB -0.312 29.347 29.700 -0.068 0.000 0.746 55 E HN 0.503 nan 8.360 nan 0.000 0.450 56 A N 1.134 123.949 122.820 -0.008 0.000 1.883 56 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 56 A C 2.667 180.241 177.584 -0.016 0.000 1.186 56 A CA 1.906 53.954 52.037 0.018 0.000 0.624 56 A CB -0.854 18.197 19.000 0.085 0.000 0.822 56 A HN 0.146 nan 8.150 nan 0.000 0.444 57 V N 0.263 120.143 119.914 -0.056 0.000 2.287 57 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 57 V C 2.210 178.283 176.094 -0.034 0.000 1.053 57 V CA 1.879 64.123 62.300 -0.094 0.000 1.027 57 V CB -0.856 30.841 31.823 -0.210 0.000 0.646 57 V HN 0.574 nan 8.190 nan 0.000 0.447 58 L N 0.707 121.915 121.223 -0.024 0.000 2.675 58 L HA 0.223 4.562 4.340 -0.001 0.000 0.239 58 L C 1.766 178.643 176.870 0.012 0.000 1.151 58 L CA 0.745 55.589 54.840 0.006 0.000 0.905 58 L CB -1.070 40.989 42.059 0.000 0.000 1.057 58 L HN 0.601 nan 8.230 nan 0.000 0.435 59 G N 0.536 109.340 108.800 0.007 0.000 2.168 59 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.263 59 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.263 59 G C 0.415 175.321 174.900 0.009 0.000 0.977 59 G CA 0.024 45.130 45.100 0.010 0.000 0.659 59 G HN 0.425 nan 8.290 nan 0.000 0.533 60 R N 0.866 121.369 120.500 0.005 0.000 2.486 60 R HA 0.466 4.806 4.340 -0.001 0.000 0.286 60 R C -2.146 174.161 176.300 0.011 0.000 0.999 60 R CA -1.629 54.475 56.100 0.007 0.000 0.993 60 R CB 1.249 31.550 30.300 0.001 0.000 1.084 60 R HN 0.162 nan 8.270 nan 0.000 0.487 61 P HA 0.055 nan 4.420 nan 0.000 0.272 61 P C -0.661 176.651 177.300 0.021 0.000 1.223 61 P CA -0.186 62.934 63.100 0.033 0.000 0.784 61 P CB 0.843 32.568 31.700 0.041 0.000 0.923 62 V N 3.913 123.849 119.914 0.037 0.000 2.357 62 V HA 0.379 4.499 4.120 -0.001 0.000 0.284 62 V C 0.785 176.898 176.094 0.032 0.000 1.018 62 V CA -0.552 61.751 62.300 0.005 0.000 0.841 62 V CB 0.876 32.702 31.823 0.005 0.000 0.991 62 V HN 0.498 nan 8.190 nan 0.000 0.437 63 R N 3.690 124.198 120.500 0.014 0.000 2.643 63 R HA 0.675 5.014 4.340 -0.001 0.000 0.272 63 R C -0.020 176.302 176.300 0.037 0.000 0.995 63 R CA -0.742 55.377 56.100 0.031 0.000 1.032 63 R CB 1.771 32.086 30.300 0.025 0.000 1.126 63 R HN 0.604 nan 8.270 nan 0.000 0.505 64 L N 1.192 122.449 121.223 0.058 0.000 2.959 64 L HA 0.140 4.480 4.340 -0.001 0.000 0.259 64 L C -0.084 176.838 176.870 0.086 0.000 1.185 64 L CA -0.221 54.672 54.840 0.088 0.000 0.998 64 L CB 0.136 42.277 42.059 0.136 0.000 1.337 64 L HN 0.690 nan 8.230 nan 0.000 0.555 65 D N 0.353 120.788 120.400 0.059 0.000 2.389 65 D HA -0.055 4.584 4.640 -0.001 0.000 0.247 65 D C 1.279 177.615 176.300 0.061 0.000 1.128 65 D CA -0.476 53.557 54.000 0.055 0.000 0.884 65 D CB 2.260 43.082 40.800 0.037 0.000 1.194 65 D HN -0.088 nan 8.370 nan 0.000 0.441 66 L N 2.554 123.816 121.223 0.066 0.000 2.089 66 L HA -0.268 4.072 4.340 -0.001 0.000 0.213 66 L C 2.534 179.440 176.870 0.060 0.000 1.079 66 L CA 2.187 57.065 54.840 0.063 0.000 0.758 66 L CB -1.444 40.651 42.059 0.060 0.000 0.891 66 L HN 0.720 nan 8.230 nan 0.000 0.433 67 A N -1.046 121.809 122.820 0.058 0.000 1.873 67 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 67 A C 2.279 179.906 177.584 0.071 0.000 1.193 67 A CA 2.656 54.732 52.037 0.065 0.000 0.629 67 A CB -1.022 18.008 19.000 0.049 0.000 0.826 67 A HN 0.465 nan 8.150 nan 0.000 0.447 68 T N 0.483 115.069 114.554 0.054 0.000 2.777 68 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 68 T C 1.836 176.563 174.700 0.045 0.000 1.040 68 T CA 1.346 63.474 62.100 0.047 0.000 1.141 68 T CB -0.424 68.463 68.868 0.031 0.000 0.868 68 T HN 0.356 nan 8.240 nan 0.000 0.444 69 L N 0.853 122.102 121.223 0.044 0.000 2.013 69 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 69 L C 2.944 179.833 176.870 0.032 0.000 1.073 69 L CA 1.652 56.513 54.840 0.035 0.000 0.753 69 L CB -0.685 41.401 42.059 0.046 0.000 0.890 69 L HN 0.350 nan 8.230 nan 0.000 0.432 70 Q N -0.474 119.353 119.800 0.045 0.000 2.124 70 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 70 Q C 1.862 177.888 176.000 0.043 0.000 0.977 70 Q CA 1.397 57.207 55.803 0.011 0.000 0.850 70 Q CB -0.099 28.694 28.738 0.093 0.000 0.901 70 Q HN 0.520 nan 8.270 nan 0.000 0.429 71 D N 0.545 121.047 120.400 0.170 0.000 2.097 71 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 71 D C 1.715 178.077 176.300 0.104 0.000 0.984 71 D CA 1.131 55.259 54.000 0.213 0.000 0.826 71 D CB 0.018 40.900 40.800 0.135 0.000 0.973 71 D HN 0.154 nan 8.370 nan 0.000 0.460 72 K N 0.453 120.881 120.400 0.047 0.000 2.007 72 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 72 K C 2.192 178.791 176.600 -0.002 0.000 1.047 72 K CA 0.577 56.872 56.287 0.014 0.000 0.937 72 K CB 0.063 32.555 32.500 -0.014 0.000 0.718 72 K HN 0.056 nan 8.250 nan 0.000 0.438 73 L N 0.506 121.724 121.223 -0.008 0.000 2.375 73 L HA -0.005 4.335 4.340 -0.001 0.000 0.215 73 L C 2.051 178.908 176.870 -0.023 0.000 1.108 73 L CA 0.281 55.118 54.840 -0.005 0.000 0.830 73 L CB 0.134 42.212 42.059 0.032 0.000 0.959 73 L HN 0.045 nan 8.230 nan 0.000 0.457 74 V N -1.658 118.200 119.914 -0.093 0.000 2.690 74 V HA -0.026 4.094 4.120 -0.001 0.000 0.240 74 V C 1.605 177.546 176.094 -0.255 0.000 1.078 74 V CA 0.666 62.837 62.300 -0.215 0.000 1.102 74 V CB -0.254 31.328 31.823 -0.402 0.000 0.800 74 V HN 0.386 nan 8.190 nan 0.000 0.479 75 H N 0.134 119.237 119.070 0.055 0.000 2.537 75 H HA 0.547 5.102 4.556 -0.001 0.000 0.295 75 H C -0.061 175.285 175.328 0.030 0.000 1.054 75 H CA 0.180 56.253 56.048 0.041 0.000 1.156 75 H CB 0.458 30.243 29.762 0.039 0.000 1.468 75 H HN 0.327 nan 8.280 nan 0.000 0.551 76 S N 0.339 116.091 115.700 0.086 0.000 2.570 76 S HA 0.311 4.781 4.470 -0.001 0.000 0.270 76 S C 0.171 174.790 174.600 0.031 0.000 1.149 76 S CA -0.934 57.301 58.200 0.059 0.000 0.837 76 S CB 2.469 65.699 63.200 0.051 0.000 1.124 76 S HN 0.210 nan 8.310 nan 0.000 0.465 77 R N 2.243 122.760 120.500 0.029 0.000 4.138 77 R HA 0.321 4.660 4.340 -0.001 0.000 0.206 77 R C -0.216 176.093 176.300 0.016 0.000 1.667 77 R CA -0.012 56.102 56.100 0.023 0.000 1.481 77 R CB -0.448 29.868 30.300 0.027 0.000 1.388 77 R HN 0.361 nan 8.270 nan 0.000 0.776 78 R N -0.953 119.550 120.500 0.006 0.000 2.831 78 R HA 0.587 4.926 4.340 -0.001 0.000 0.266 78 R C 0.162 176.449 176.300 -0.021 0.000 1.051 78 R CA -0.840 55.253 56.100 -0.011 0.000 0.943 78 R CB 1.847 32.135 30.300 -0.021 0.000 1.228 78 R HN 0.396 nan 8.270 nan 0.000 0.467 79 G N -1.209 107.562 108.800 -0.047 0.000 3.262 79 G HA2 0.757 4.716 3.960 -0.001 0.000 0.229 79 G HA3 0.757 4.716 3.960 -0.001 0.000 0.229 79 G C -0.871 173.948 174.900 -0.136 0.000 1.280 79 G CA -0.302 44.763 45.100 -0.058 0.000 0.951 79 G HN 0.682 nan 8.290 nan 0.000 0.589 80 G N -2.160 106.517 108.800 -0.205 0.000 2.495 80 G HA2 0.613 4.572 3.960 -0.001 0.000 0.294 80 G HA3 0.613 4.572 3.960 -0.001 0.000 0.294 80 G C -1.556 173.044 174.900 -0.500 0.000 1.397 80 G CA -0.309 44.569 45.100 -0.371 0.000 0.790 80 G HN 1.146 nan 8.290 nan 0.000 0.486 81 Y N -1.321 118.719 120.300 -0.432 0.000 2.602 81 Y HA 0.508 5.058 4.550 -0.001 0.000 0.330 81 Y C 2.074 177.868 175.900 -0.178 0.000 1.114 81 Y CA -1.361 56.346 58.100 -0.655 0.000 1.182 81 Y CB -0.207 37.889 38.460 -0.607 0.000 1.305 81 Y HN 1.129 nan 8.280 nan 0.000 0.502 82 C N -1.046 118.414 119.300 0.265 0.000 2.316 82 C HA -0.407 4.052 4.460 -0.001 0.000 0.251 82 C C 2.116 177.025 174.990 -0.136 0.000 1.055 82 C CA 1.744 60.788 59.018 0.043 0.000 1.862 82 C CB -2.160 25.539 27.740 -0.070 0.000 2.070 82 C HN 0.895 nan 8.230 nan 0.000 0.418 83 Y N 2.053 122.419 120.300 0.111 0.000 2.114 83 Y HA -0.056 4.493 4.550 -0.001 0.000 0.284 83 Y C 2.741 178.670 175.900 0.049 0.000 1.143 83 Y CA 2.132 60.231 58.100 -0.002 0.000 1.135 83 Y CB -0.899 37.638 38.460 0.128 0.000 0.980 83 Y HN 0.484 nan 8.280 nan 0.000 0.499 84 E N -0.231 120.083 120.200 0.190 0.000 2.085 84 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 84 E C 1.989 178.633 176.600 0.074 0.000 0.994 84 E CA 1.155 57.592 56.400 0.062 0.000 0.801 84 E CB -0.218 29.414 29.700 -0.114 0.000 0.743 84 E HN 0.466 nan 8.360 nan 0.000 0.453 85 N N 0.646 119.384 118.700 0.064 0.000 2.039 85 N HA -0.141 4.599 4.740 -0.001 0.000 0.193 85 N C 1.944 177.449 175.510 -0.009 0.000 1.044 85 N CA 1.334 54.438 53.050 0.091 0.000 0.847 85 N CB -0.319 38.233 38.487 0.108 0.000 1.030 85 N HN 0.103 nan 8.380 nan 0.000 0.422 86 A N 0.872 123.652 122.820 -0.067 0.000 1.917 86 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 86 A C 2.343 179.934 177.584 0.012 0.000 1.182 86 A CA 2.235 54.216 52.037 -0.094 0.000 0.633 86 A CB -1.287 17.602 19.000 -0.185 0.000 0.819 86 A HN 0.432 nan 8.150 nan 0.000 0.448 87 G N -0.688 108.200 108.800 0.146 0.000 2.422 87 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.218 87 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.218 87 G C 1.473 176.430 174.900 0.094 0.000 1.146 87 G CA 1.162 46.398 45.100 0.228 0.000 0.769 87 G HN 0.461 nan 8.290 nan 0.000 0.547 88 L N -0.709 120.541 121.223 0.044 0.000 2.072 88 L HA 0.242 4.582 4.340 -0.001 0.000 0.205 88 L C 2.396 179.153 176.870 -0.187 0.000 1.079 88 L CA 1.287 56.093 54.840 -0.057 0.000 0.752 88 L CB -0.540 41.529 42.059 0.016 0.000 0.906 88 L HN 0.189 nan 8.230 nan 0.000 0.436 89 F N -0.078 119.685 119.950 -0.311 0.000 2.234 89 F HA -0.107 4.419 4.527 -0.001 0.000 0.299 89 F C 2.254 177.844 175.800 -0.351 0.000 1.087 89 F CA 1.124 58.901 58.000 -0.372 0.000 1.340 89 F CB -0.437 38.296 39.000 -0.446 0.000 1.031 89 F HN 0.155 nan 8.300 nan 0.000 0.500 90 A N -0.038 122.607 122.820 -0.291 0.000 1.897 90 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 90 A C 2.387 179.792 177.584 -0.299 0.000 1.181 90 A CA 1.357 53.075 52.037 -0.533 0.000 0.620 90 A CB -1.450 16.918 19.000 -1.052 0.000 0.821 90 A HN 0.367 nan 8.150 nan 0.000 0.443 91 A N -0.323 122.426 122.820 -0.119 0.000 2.024 91 A HA 0.159 4.478 4.320 -0.001 0.000 0.220 91 A C 2.341 179.853 177.584 -0.121 0.000 1.164 91 A CA 2.087 54.115 52.037 -0.015 0.000 0.643 91 A CB -0.665 18.335 19.000 0.000 0.000 0.806 91 A HN 0.965 nan 8.150 nan 0.000 0.451 92 A N -0.734 121.915 122.820 -0.285 0.000 1.911 92 A HA 0.247 4.567 4.320 -0.001 0.000 0.212 92 A C 2.051 179.508 177.584 -0.212 0.000 1.189 92 A CA 0.826 52.690 52.037 -0.288 0.000 0.639 92 A CB -0.405 18.301 19.000 -0.490 0.000 0.839 92 A HN 0.400 nan 8.150 nan 0.000 0.449 93 L N -0.396 120.626 121.223 -0.336 0.000 2.083 93 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 93 L C 2.627 179.550 176.870 0.088 0.000 1.083 93 L CA 1.858 56.603 54.840 -0.158 0.000 0.752 93 L CB -0.303 41.490 42.059 -0.443 0.000 0.899 93 L HN 0.618 nan 8.230 nan 0.000 0.433 94 E N -0.185 120.016 120.200 0.002 0.000 2.112 94 E HA -0.199 4.151 4.350 -0.001 0.000 0.190 94 E C 2.353 178.990 176.600 0.062 0.000 0.979 94 E CA 0.355 56.812 56.400 0.095 0.000 0.814 94 E CB 0.166 29.981 29.700 0.193 0.000 0.762 94 E HN 0.180 nan 8.360 nan 0.000 0.460 95 R N 0.637 121.150 120.500 0.022 0.000 2.120 95 R HA -0.042 4.297 4.340 -0.001 0.000 0.234 95 R C 2.093 178.380 176.300 -0.021 0.000 1.123 95 R CA 0.801 56.904 56.100 0.005 0.000 0.975 95 R CB -0.370 29.925 30.300 -0.007 0.000 0.866 95 R HN 0.311 nan 8.270 nan 0.000 0.446 96 L N -0.572 120.630 121.223 -0.035 0.000 2.599 96 L HA 0.138 4.477 4.340 -0.001 0.000 0.230 96 L C 0.958 177.681 176.870 -0.246 0.000 1.141 96 L CA 0.610 55.382 54.840 -0.114 0.000 0.877 96 L CB 0.035 42.036 42.059 -0.097 0.000 1.009 96 L HN 0.396 nan 8.230 nan 0.000 0.447 97 G N -0.507 108.203 108.800 -0.151 0.000 2.130 97 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 97 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 97 G C -0.016 174.762 174.900 -0.204 0.000 0.999 97 G CA -0.511 44.488 45.100 -0.168 0.000 0.686 97 G HN 0.118 nan 8.290 nan 0.000 0.515 98 F N 0.525 120.453 119.950 -0.035 0.000 2.370 98 F HA 0.602 5.129 4.527 -0.001 0.000 0.319 98 F C 1.324 177.120 175.800 -0.007 0.000 1.129 98 F CA 0.139 58.117 58.000 -0.038 0.000 1.109 98 F CB 1.233 40.175 39.000 -0.097 0.000 1.262 98 F HN 0.143 nan 8.300 nan 0.000 0.534 99 G N 1.384 110.334 108.800 0.249 0.000 2.404 99 G HA2 0.500 4.460 3.960 -0.001 0.000 0.316 99 G HA3 0.500 4.460 3.960 -0.001 0.000 0.316 99 G C -1.349 173.601 174.900 0.083 0.000 1.074 99 G CA -0.365 44.822 45.100 0.146 0.000 0.989 99 G HN 0.412 nan 8.290 nan 0.000 0.430 100 V N 2.677 122.633 119.914 0.070 0.000 2.394 100 V HA 0.622 4.742 4.120 -0.001 0.000 0.282 100 V C 0.132 176.256 176.094 0.050 0.000 1.031 100 V CA -0.420 61.846 62.300 -0.057 0.000 0.881 100 V CB 1.450 33.113 31.823 -0.267 0.000 0.982 100 V HN 0.710 nan 8.190 nan 0.000 0.451 101 T N 3.058 117.554 114.554 -0.096 0.000 2.921 101 T HA 0.579 4.928 4.350 -0.001 0.000 0.297 101 T C 0.264 174.817 174.700 -0.245 0.000 1.013 101 T CA -0.476 61.561 62.100 -0.105 0.000 0.990 101 T CB 1.739 70.471 68.868 -0.227 0.000 1.023 101 T HN 0.929 nan 8.240 nan 0.000 0.447 102 G N 1.614 110.342 108.800 -0.120 0.000 2.444 102 G HA2 0.545 4.505 3.960 -0.001 0.000 0.268 102 G HA3 0.545 4.505 3.960 -0.001 0.000 0.268 102 G C -1.015 173.805 174.900 -0.134 0.000 1.203 102 G CA -0.159 44.895 45.100 -0.077 0.000 0.835 102 G HN 0.652 nan 8.290 nan 0.000 0.543 103 H N -0.927 118.166 119.070 0.037 0.000 2.851 103 H HA 0.631 5.186 4.556 -0.001 0.000 0.372 103 H C -0.569 174.769 175.328 0.015 0.000 1.158 103 H CA -0.509 55.528 56.048 -0.018 0.000 1.159 103 H CB 2.380 32.038 29.762 -0.174 0.000 1.757 103 H HN 0.561 nan 8.280 nan 0.000 0.546 104 T N 0.916 115.574 114.554 0.173 0.000 2.887 104 T HA 0.708 5.057 4.350 -0.001 0.000 0.288 104 T C -0.049 174.672 174.700 0.036 0.000 1.021 104 T CA -0.421 61.722 62.100 0.071 0.000 1.000 104 T CB 1.109 70.085 68.868 0.179 0.000 1.034 104 T HN 0.740 nan 8.240 nan 0.000 0.467 105 G N 2.283 111.062 108.800 -0.035 0.000 2.730 105 G HA2 0.677 4.636 3.960 -0.001 0.000 0.289 105 G HA3 0.677 4.636 3.960 -0.001 0.000 0.289 105 G C -1.422 173.518 174.900 0.067 0.000 1.341 105 G CA -0.889 44.238 45.100 0.045 0.000 0.932 105 G HN 0.730 nan 8.290 nan 0.000 0.481 106 R N 0.137 120.706 120.500 0.115 0.000 2.310 106 R HA 0.452 4.791 4.340 -0.001 0.000 0.324 106 R C -0.725 175.666 176.300 0.152 0.000 0.955 106 R CA -0.581 55.578 56.100 0.099 0.000 0.830 106 R CB 2.121 32.469 30.300 0.080 0.000 1.154 106 R HN 0.269 nan 8.270 nan 0.000 0.458 107 V N 2.930 122.920 119.914 0.126 0.000 2.614 107 V HA 0.033 4.153 4.120 -0.001 0.000 0.291 107 V C 1.361 177.528 176.094 0.121 0.000 1.049 107 V CA 0.466 62.876 62.300 0.183 0.000 1.038 107 V CB 1.335 33.249 31.823 0.152 0.000 0.980 107 V HN 0.988 nan 8.190 nan 0.000 0.481 108 T N 1.138 115.770 114.554 0.130 0.000 3.019 108 T HA 0.116 4.466 4.350 -0.001 0.000 0.247 108 T C 0.844 175.587 174.700 0.073 0.000 0.992 108 T CA -0.233 61.916 62.100 0.082 0.000 1.036 108 T CB 0.039 68.948 68.868 0.069 0.000 1.063 108 T HN 0.319 nan 8.240 nan 0.000 0.476 109 M N 1.883 121.535 119.600 0.086 0.000 2.405 109 M HA -0.108 4.371 4.480 -0.001 0.000 0.181 109 M C 0.983 177.322 176.300 0.066 0.000 0.878 109 M CA 0.844 56.194 55.300 0.083 0.000 0.537 109 M CB -2.525 30.136 32.600 0.102 0.000 1.090 109 M HN 0.920 nan 8.290 nan 0.000 0.874 110 G N 0.406 109.246 108.800 0.068 0.000 2.266 110 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.269 110 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.269 110 G C 0.749 175.683 174.900 0.056 0.000 0.863 110 G CA 0.869 46.012 45.100 0.072 0.000 1.268 110 G HN 1.277 nan 8.290 nan 0.000 0.426 111 A N 0.207 123.057 122.820 0.050 0.000 2.185 111 A HA 1.055 5.374 4.320 -0.001 0.000 0.208 111 A C 1.182 178.788 177.584 0.036 0.000 2.237 111 A CA 0.947 53.007 52.037 0.039 0.000 1.587 111 A CB 0.542 19.563 19.000 0.034 0.000 1.091 111 A HN 2.476 nan 8.150 nan 0.000 0.449 112 G N -3.858 104.962 108.800 0.033 0.000 2.320 112 G HA2 0.581 4.540 3.960 -0.001 0.000 0.297 112 G HA3 0.581 4.540 3.960 -0.001 0.000 0.297 112 G C 0.510 175.424 174.900 0.024 0.000 1.344 112 G CA 0.694 45.812 45.100 0.029 0.000 0.851 112 G HN 2.275 nan 8.290 nan 0.000 0.567 113 G N -1.093 107.719 108.800 0.020 0.000 2.527 113 G HA2 0.278 4.238 3.960 -0.001 0.000 0.262 113 G HA3 0.278 4.238 3.960 -0.001 0.000 0.262 113 G C -0.485 174.424 174.900 0.016 0.000 1.153 113 G CA 0.878 45.987 45.100 0.016 0.000 0.954 113 G HN 2.229 nan 8.290 nan 0.000 0.552 114 L N 0.168 121.398 121.223 0.013 0.000 2.680 114 L HA 0.761 5.100 4.340 -0.001 0.000 0.260 114 L C -0.117 176.757 176.870 0.006 0.000 0.975 114 L CA -0.478 54.369 54.840 0.011 0.000 0.920 114 L CB 1.571 43.633 42.059 0.004 0.000 1.234 114 L HN 0.708 nan 8.230 nan 0.000 0.429 115 R N 4.008 124.515 120.500 0.012 0.000 2.531 115 R HA 0.622 4.961 4.340 -0.001 0.000 0.273 115 R C -2.306 173.986 176.300 -0.013 0.000 1.070 115 R CA -1.798 54.305 56.100 0.004 0.000 1.112 115 R CB 0.018 30.323 30.300 0.010 0.000 1.049 115 R HN 0.341 nan 8.270 nan 0.000 0.508 116 P HA 0.039 nan 4.420 nan 0.000 0.268 116 P C -0.951 176.322 177.300 -0.045 0.000 1.208 116 P CA 0.075 63.117 63.100 -0.096 0.000 0.777 116 P CB 0.627 32.222 31.700 -0.175 0.000 0.875 117 A N 1.862 124.660 122.820 -0.038 0.000 3.004 117 A HA 0.324 4.643 4.320 -0.001 0.000 0.286 117 A C 0.782 178.389 177.584 0.038 0.000 1.632 117 A CA 0.111 52.157 52.037 0.015 0.000 1.339 117 A CB -1.038 17.983 19.000 0.034 0.000 1.136 117 A HN 0.544 nan 8.150 nan 0.000 0.577 118 T N -2.095 112.476 114.554 0.028 0.000 3.296 118 T HA 0.250 4.599 4.350 -0.001 0.000 0.285 118 T C -0.142 174.484 174.700 -0.123 0.000 1.014 118 T CA -0.191 61.955 62.100 0.076 0.000 0.920 118 T CB -0.611 68.323 68.868 0.111 0.000 1.143 118 T HN 0.540 nan 8.240 nan 0.000 0.522 119 H N 1.874 120.783 119.070 -0.269 0.000 2.718 119 H HA 0.707 5.263 4.556 -0.001 0.000 0.295 119 H C 0.006 175.033 175.328 -0.502 0.000 1.051 119 H CA -0.798 55.009 56.048 -0.401 0.000 1.260 119 H CB 0.564 30.182 29.762 -0.239 0.000 1.403 119 H HN 0.424 nan 8.280 nan 0.000 0.488 120 A N 5.948 128.048 122.820 -1.200 0.000 2.546 120 A HA 0.372 4.692 4.320 -0.001 0.000 0.243 120 A C -0.558 176.485 177.584 -0.901 0.000 1.063 120 A CA 0.074 51.434 52.037 -1.128 0.000 0.757 120 A CB -0.199 17.936 19.000 -1.442 0.000 0.991 120 A HN 0.748 nan 8.150 nan 0.000 0.503 121 L N 1.822 122.739 121.223 -0.510 0.000 2.333 121 L HA 0.556 4.895 4.340 -0.001 0.000 0.263 121 L C -1.122 175.591 176.870 -0.261 0.000 1.014 121 L CA -1.000 53.574 54.840 -0.443 0.000 0.820 121 L CB 2.033 43.765 42.059 -0.545 0.000 1.352 121 L HN 0.529 nan 8.230 nan 0.000 0.421 122 L N 2.449 123.494 121.223 -0.297 0.000 2.349 122 L HA 0.455 4.795 4.340 -0.001 0.000 0.278 122 L C -0.214 176.485 176.870 -0.285 0.000 0.996 122 L CA -0.098 54.577 54.840 -0.276 0.000 0.825 122 L CB 1.495 43.411 42.059 -0.238 0.000 1.243 122 L HN 0.409 nan 8.230 nan 0.000 0.412 123 R N 3.809 124.117 120.500 -0.319 0.000 2.204 123 R HA 0.649 4.989 4.340 -0.001 0.000 0.341 123 R C -1.445 174.741 176.300 -0.191 0.000 1.035 123 R CA -0.266 55.667 56.100 -0.279 0.000 0.887 123 R CB 0.704 30.741 30.300 -0.438 0.000 1.114 123 R HN 0.446 nan 8.270 nan 0.000 0.473 124 V N 2.879 122.726 119.914 -0.112 0.000 2.815 124 V HA 0.525 4.644 4.120 -0.001 0.000 0.314 124 V C -0.042 176.107 176.094 0.093 0.000 1.064 124 V CA -0.807 61.468 62.300 -0.042 0.000 0.952 124 V CB 2.200 33.946 31.823 -0.128 0.000 1.020 124 V HN 0.876 nan 8.190 nan 0.000 0.439 125 T N -1.003 113.637 114.554 0.144 0.000 2.893 125 T HA 0.685 5.034 4.350 -0.001 0.000 0.293 125 T C -0.228 174.662 174.700 0.316 0.000 1.027 125 T CA -0.506 61.723 62.100 0.216 0.000 0.988 125 T CB 1.722 70.668 68.868 0.130 0.000 1.043 125 T HN 0.918 nan 8.240 nan 0.000 0.461 126 T N -0.759 113.997 114.554 0.337 0.000 2.884 126 T HA 0.687 5.036 4.350 -0.001 0.000 0.277 126 T C 1.444 176.236 174.700 0.152 0.000 0.976 126 T CA -0.379 61.916 62.100 0.326 0.000 0.956 126 T CB 0.944 70.001 68.868 0.315 0.000 1.113 126 T HN 0.855 nan 8.240 nan 0.000 0.554 127 A N -0.277 122.574 122.820 0.052 0.000 2.178 127 A HA 0.156 4.475 4.320 -0.001 0.000 0.211 127 A C 1.692 179.303 177.584 0.044 0.000 1.157 127 A CA 0.442 52.490 52.037 0.019 0.000 0.780 127 A CB -0.752 18.220 19.000 -0.046 0.000 0.828 127 A HN 0.820 nan 8.150 nan 0.000 0.476 128 D N 0.898 121.343 120.400 0.075 0.000 2.084 128 D HA -0.007 4.632 4.640 -0.001 0.000 0.194 128 D C 0.677 177.032 176.300 0.092 0.000 0.990 128 D CA 1.824 55.873 54.000 0.082 0.000 0.826 128 D CB -0.027 40.837 40.800 0.105 0.000 0.971 128 D HN 0.753 nan 8.370 nan 0.000 0.453 129 D N -2.231 118.242 120.400 0.123 0.000 3.455 129 D HA 0.144 4.784 4.640 -0.001 0.000 0.320 129 D C -0.244 176.116 176.300 0.100 0.000 1.401 129 D CA -0.506 53.557 54.000 0.105 0.000 0.982 129 D CB 0.163 41.030 40.800 0.112 0.000 1.397 129 D HN -0.365 nan 8.370 nan 0.000 0.607 130 D N -1.589 118.854 120.400 0.072 0.000 2.407 130 D HA 0.201 4.841 4.640 -0.001 0.000 0.208 130 D C -0.066 176.236 176.300 0.003 0.000 1.083 130 D CA -0.081 53.944 54.000 0.043 0.000 0.844 130 D CB 0.279 41.093 40.800 0.023 0.000 0.967 130 D HN 0.164 nan 8.370 nan 0.000 0.506 131 R N -0.092 120.403 120.500 -0.008 0.000 2.756 131 R HA 0.249 4.589 4.340 -0.001 0.000 0.264 131 R C -0.182 175.950 176.300 -0.280 0.000 1.026 131 R CA 0.153 56.134 56.100 -0.199 0.000 1.121 131 R CB 0.771 30.912 30.300 -0.266 0.000 0.999 131 R HN -0.211 nan 8.270 nan 0.000 0.449 132 V N 2.625 122.244 119.914 -0.492 0.000 2.409 132 V HA 0.282 4.401 4.120 -0.001 0.000 0.291 132 V C -0.938 174.790 176.094 -0.609 0.000 1.020 132 V CA -0.641 61.430 62.300 -0.382 0.000 0.848 132 V CB 0.861 32.541 31.823 -0.238 0.000 0.990 132 V HN 0.630 nan 8.190 nan 0.000 0.430 133 W N 4.919 126.124 121.300 -0.157 0.000 2.520 133 W HA 0.705 5.364 4.660 -0.001 0.000 0.323 133 W C -0.089 176.223 176.519 -0.345 0.000 1.062 133 W CA -0.915 56.291 57.345 -0.231 0.000 1.215 133 W CB 1.249 30.609 29.460 -0.168 0.000 1.340 133 W HN 0.215 nan 8.180 nan 0.000 0.516 134 M N 3.254 122.639 119.600 -0.359 0.000 2.144 134 M HA 0.261 4.741 4.480 -0.001 0.000 0.356 134 M C -0.867 175.156 176.300 -0.462 0.000 1.217 134 M CA -0.745 54.203 55.300 -0.587 0.000 1.087 134 M CB 0.600 32.501 32.600 -1.167 0.000 1.609 134 M HN 0.396 nan 8.290 nan 0.000 0.467 135 C N 2.561 121.681 119.300 -0.300 0.000 2.291 135 C HA 0.350 4.809 4.460 -0.001 0.000 0.322 135 C C 0.178 175.014 174.990 -0.257 0.000 1.205 135 C CA -1.025 57.862 59.018 -0.218 0.000 1.495 135 C CB 0.255 27.933 27.740 -0.104 0.000 2.127 135 C HN 0.694 nan 8.230 nan 0.000 0.452 136 D N 2.155 122.449 120.400 -0.176 0.000 2.467 136 D HA 0.328 4.967 4.640 -0.001 0.000 0.220 136 D C 0.680 176.867 176.300 -0.188 0.000 1.103 136 D CA -0.121 53.808 54.000 -0.119 0.000 0.886 136 D CB 1.098 41.953 40.800 0.092 0.000 1.025 136 D HN 0.456 nan 8.370 nan 0.000 0.514 137 V N 1.514 121.244 119.914 -0.306 0.000 3.380 137 V HA 0.535 4.655 4.120 -0.001 0.000 0.307 137 V C 1.054 177.091 176.094 -0.095 0.000 1.434 137 V CA 0.492 62.586 62.300 -0.343 0.000 1.075 137 V CB 0.809 32.090 31.823 -0.903 0.000 0.954 137 V HN 0.410 nan 8.190 nan 0.000 0.444 138 G N -1.010 107.803 108.800 0.022 0.000 3.441 138 G HA2 0.117 4.076 3.960 -0.001 0.000 0.263 138 G HA3 0.117 4.076 3.960 -0.001 0.000 0.263 138 G C 0.739 175.931 174.900 0.487 0.000 1.014 138 G CA 0.284 45.507 45.100 0.205 0.000 0.833 138 G HN 0.394 nan 8.290 nan 0.000 0.514 139 F N 1.678 121.795 119.950 0.278 0.000 2.325 139 F HA 0.255 4.781 4.527 -0.001 0.000 0.299 139 F C 2.092 177.809 175.800 -0.137 0.000 1.090 139 F CA 1.635 59.717 58.000 0.137 0.000 1.392 139 F CB 0.507 39.490 39.000 -0.029 0.000 1.053 139 F HN 0.246 nan 8.300 nan 0.000 0.521 140 G N 0.431 109.202 108.800 -0.049 0.000 2.213 140 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.226 140 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.226 140 G C 1.028 175.714 174.900 -0.357 0.000 0.992 140 G CA 0.165 45.096 45.100 -0.281 0.000 0.632 140 G HN 0.433 nan 8.290 nan 0.000 0.511 141 R N 0.370 120.578 120.500 -0.487 0.000 2.772 141 R HA 0.498 4.838 4.340 -0.001 0.000 0.358 141 R C 1.201 176.610 176.300 -1.485 0.000 1.143 141 R CA 0.751 56.150 56.100 -1.169 0.000 1.153 141 R CB -0.434 29.278 30.300 -0.981 0.000 1.329 141 R HN 1.662 nan 8.270 nan 0.000 0.615 142 G N 2.025 109.955 108.800 -1.450 0.000 2.601 142 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.261 142 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.261 142 G C -2.412 172.181 174.900 -0.511 0.000 1.289 142 G CA -0.704 43.806 45.100 -0.983 0.000 0.920 142 G HN 0.335 nan 8.290 nan 0.000 0.571 143 P HA 0.282 nan 4.420 nan 0.000 0.267 143 P C 0.896 178.120 177.300 -0.127 0.000 1.200 143 P CA 0.116 63.032 63.100 -0.307 0.000 0.772 143 P CB 0.117 31.593 31.700 -0.375 0.000 0.855 144 L N 0.783 122.058 121.223 0.087 0.000 2.660 144 L HA 0.296 4.636 4.340 -0.001 0.000 0.238 144 L C 0.555 177.558 176.870 0.222 0.000 1.161 144 L CA 0.784 55.720 54.840 0.161 0.000 0.937 144 L CB -1.101 41.080 42.059 0.203 0.000 1.122 144 L HN 0.197 nan 8.230 nan 0.000 0.435 145 R N -0.547 120.053 120.500 0.166 0.000 2.680 145 R HA 0.550 4.889 4.340 -0.001 0.000 0.269 145 R C -2.956 173.425 176.300 0.134 0.000 1.026 145 R CA -1.503 54.700 56.100 0.173 0.000 0.889 145 R CB 1.534 31.969 30.300 0.225 0.000 1.241 145 R HN -0.188 nan 8.270 nan 0.000 0.463 146 P HA 0.229 nan 4.420 nan 0.000 0.281 146 P C -1.324 176.180 177.300 0.341 0.000 1.249 146 P CA -0.370 62.798 63.100 0.113 0.000 0.810 146 P CB 0.317 32.010 31.700 -0.011 0.000 1.008 147 Y N -1.797 118.661 120.300 0.263 0.000 2.429 147 Y HA 0.569 5.118 4.550 -0.001 0.000 0.342 147 Y C 0.232 176.276 175.900 0.239 0.000 1.004 147 Y CA -1.912 56.373 58.100 0.309 0.000 1.075 147 Y CB 0.819 39.411 38.460 0.220 0.000 1.214 147 Y HN 0.345 nan 8.280 nan 0.000 0.455 148 E N 3.874 124.144 120.200 0.116 0.000 2.376 148 E HA 0.081 4.430 4.350 -0.001 0.000 0.266 148 E C -0.721 175.704 176.600 -0.291 0.000 1.009 148 E CA -0.555 55.548 56.400 -0.494 0.000 0.902 148 E CB 0.673 29.922 29.700 -0.750 0.000 0.972 148 E HN 0.844 nan 8.360 nan 0.000 0.439 149 L N 7.412 128.377 121.223 -0.430 0.000 2.448 149 L HA 0.198 4.537 4.340 -0.001 0.000 0.278 149 L C -0.709 175.929 176.870 -0.387 0.000 1.201 149 L CA 0.579 55.117 54.840 -0.502 0.000 1.036 149 L CB -1.357 40.356 42.059 -0.577 0.000 1.325 149 L HN 0.712 nan 8.230 nan 0.000 0.441 150 R N 3.508 123.941 120.500 -0.111 0.000 2.634 150 R HA 0.551 4.891 4.340 -0.001 0.000 0.263 150 R C -3.021 173.488 176.300 0.348 0.000 1.060 150 R CA -1.719 54.493 56.100 0.188 0.000 0.898 150 R CB 0.506 30.813 30.300 0.011 0.000 1.253 150 R HN 0.109 nan 8.270 nan 0.000 0.461 151 P HA -0.081 nan 4.420 nan 0.000 0.256 151 P C -1.031 176.343 177.300 0.125 0.000 1.173 151 P CA 0.446 63.667 63.100 0.202 0.000 0.768 151 P CB 0.354 32.097 31.700 0.072 0.000 0.758 152 Q N 4.910 124.797 119.800 0.145 0.000 3.180 152 Q HA 0.129 4.469 4.340 -0.001 0.000 0.317 152 Q C -1.680 174.421 176.000 0.168 0.000 0.824 152 Q CA -1.348 54.503 55.803 0.080 0.000 0.926 152 Q CB 1.233 29.913 28.738 -0.096 0.000 1.487 152 Q HN 0.414 nan 8.270 nan 0.000 0.389 153 P HA -0.171 nan 4.420 nan 0.000 0.218 153 P C -0.142 177.170 177.300 0.021 0.000 1.148 153 P CA 1.048 64.178 63.100 0.049 0.000 0.822 153 P CB 0.323 32.022 31.700 -0.003 0.000 0.784 154 D N 1.298 121.733 120.400 0.059 0.000 2.351 154 D HA 0.042 4.682 4.640 -0.001 0.000 0.251 154 D C 0.501 176.906 176.300 0.175 0.000 1.137 154 D CA -0.008 54.023 54.000 0.052 0.000 0.879 154 D CB 0.910 41.744 40.800 0.056 0.000 1.181 154 D HN 0.192 nan 8.370 nan 0.000 0.448 155 E N 1.726 121.967 120.200 0.069 0.000 2.508 155 E HA 0.046 4.396 4.350 -0.001 0.000 0.266 155 E C -0.842 175.970 176.600 0.353 0.000 1.010 155 E CA 0.414 56.913 56.400 0.165 0.000 0.955 155 E CB 0.286 30.058 29.700 0.119 0.000 0.946 155 E HN 0.352 nan 8.360 nan 0.000 0.454 156 F N -0.261 119.827 119.950 0.230 0.000 2.745 156 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 156 F C -1.258 174.705 175.800 0.272 0.000 1.155 156 F CA -0.763 57.364 58.000 0.213 0.000 0.937 156 F CB 1.270 40.390 39.000 0.201 0.000 1.361 156 F HN 0.274 nan 8.300 nan 0.000 0.472 157 T N 0.078 114.856 114.554 0.374 0.000 2.886 157 T HA 0.721 5.071 4.350 -0.001 0.000 0.292 157 T C -1.330 173.626 174.700 0.427 0.000 1.012 157 T CA -0.633 61.640 62.100 0.288 0.000 0.982 157 T CB 1.606 70.592 68.868 0.197 0.000 1.018 157 T HN 0.846 nan 8.240 nan 0.000 0.451 158 L N 3.542 125.055 121.223 0.482 0.000 2.356 158 L HA 0.630 4.969 4.340 -0.001 0.000 0.264 158 L C 1.142 178.315 176.870 0.505 0.000 1.029 158 L CA -0.004 55.110 54.840 0.457 0.000 0.897 158 L CB 0.314 42.595 42.059 0.370 0.000 1.256 158 L HN 1.314 nan 8.230 nan 0.000 0.444 159 G N 2.052 111.100 108.800 0.413 0.000 2.662 159 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.236 159 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.236 159 G C 0.086 175.160 174.900 0.291 0.000 1.212 159 G CA 0.035 45.390 45.100 0.425 0.000 0.968 159 G HN 0.481 nan 8.290 nan 0.000 0.576 160 D N 0.519 121.035 120.400 0.193 0.000 2.440 160 D HA 0.245 4.885 4.640 -0.001 0.000 0.216 160 D C -0.300 175.827 176.300 -0.290 0.000 1.150 160 D CA 0.023 53.956 54.000 -0.112 0.000 0.832 160 D CB 0.174 40.810 40.800 -0.273 0.000 0.992 160 D HN 0.300 nan 8.370 nan 0.000 0.502 161 W N 2.079 123.422 121.300 0.072 0.000 2.361 161 W HA 0.369 5.029 4.660 -0.001 0.000 0.309 161 W C 0.668 177.027 176.519 -0.268 0.000 1.122 161 W CA -0.865 56.424 57.345 -0.092 0.000 1.208 161 W CB 0.706 30.162 29.460 -0.006 0.000 1.246 161 W HN -0.438 nan 8.180 nan 0.000 0.490 162 R N 2.740 123.081 120.500 -0.266 0.000 2.438 162 R HA 0.589 4.928 4.340 -0.001 0.000 0.287 162 R C -0.985 174.892 176.300 -0.705 0.000 1.077 162 R CA -0.235 55.665 56.100 -0.334 0.000 1.034 162 R CB 0.496 30.588 30.300 -0.348 0.000 0.993 162 R HN 0.310 nan 8.270 nan 0.000 0.459 163 F N 0.200 119.996 119.950 -0.257 0.000 2.643 163 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 163 F C 0.194 175.854 175.800 -0.233 0.000 1.096 163 F CA -0.938 56.877 58.000 -0.309 0.000 0.953 163 F CB 2.077 40.656 39.000 -0.702 0.000 1.345 163 F HN 0.213 nan 8.300 nan 0.000 0.468 164 R N 1.191 121.903 120.500 0.355 0.000 2.698 164 R HA 0.715 5.055 4.340 -0.001 0.000 0.275 164 R C -2.015 174.588 176.300 0.505 0.000 1.001 164 R CA -0.995 55.344 56.100 0.399 0.000 0.896 164 R CB 2.931 33.308 30.300 0.129 0.000 1.218 164 R HN 0.647 nan 8.270 nan 0.000 0.462 165 L N 2.204 123.747 121.223 0.533 0.000 2.482 165 L HA 0.457 4.797 4.340 -0.001 0.000 0.269 165 L C -1.213 175.874 176.870 0.361 0.000 0.967 165 L CA -0.368 54.739 54.840 0.445 0.000 0.851 165 L CB 1.868 44.217 42.059 0.483 0.000 1.242 165 L HN 0.701 nan 8.230 nan 0.000 0.404 166 E N 4.314 124.692 120.200 0.297 0.000 2.212 166 E HA 0.375 4.724 4.350 -0.001 0.000 0.268 166 E C -0.931 175.631 176.600 -0.063 0.000 0.902 166 E CA -0.882 55.595 56.400 0.129 0.000 0.779 166 E CB 2.713 32.476 29.700 0.106 0.000 1.172 166 E HN 0.333 nan 8.360 nan 0.000 0.409 167 R N 3.975 124.281 120.500 -0.322 0.000 2.369 167 R HA 0.249 4.589 4.340 -0.001 0.000 0.310 167 R C -0.592 175.388 176.300 -0.534 0.000 1.141 167 R CA -0.202 55.376 56.100 -0.869 0.000 1.116 167 R CB 0.167 29.694 30.300 -1.289 0.000 1.135 167 R HN 0.545 nan 8.270 nan 0.000 0.529 168 R N 0.356 120.599 120.500 -0.428 0.000 2.608 168 R HA 0.284 4.623 4.340 -0.001 0.000 0.255 168 R C -0.068 176.059 176.300 -0.288 0.000 1.086 168 R CA -0.442 55.496 56.100 -0.270 0.000 1.125 168 R CB 1.224 31.424 30.300 -0.166 0.000 1.193 168 R HN 0.517 nan 8.270 nan 0.000 0.553 169 T N -1.440 113.001 114.554 -0.189 0.000 2.779 169 T HA 0.538 4.887 4.350 -0.001 0.000 0.280 169 T C 0.389 175.021 174.700 -0.114 0.000 0.987 169 T CA -0.790 61.215 62.100 -0.158 0.000 0.966 169 T CB 1.585 70.382 68.868 -0.119 0.000 0.933 169 T HN 0.632 nan 8.240 nan 0.000 0.442 170 G N 1.697 110.435 108.800 -0.103 0.000 2.531 170 G HA2 0.437 4.396 3.960 -0.001 0.000 0.281 170 G HA3 0.437 4.396 3.960 -0.001 0.000 0.281 170 G C -0.185 174.686 174.900 -0.049 0.000 1.382 170 G CA -0.886 44.173 45.100 -0.069 0.000 1.045 170 G HN 1.009 nan 8.290 nan 0.000 0.533 171 E N -0.910 119.269 120.200 -0.034 0.000 2.458 171 E HA -0.011 4.339 4.350 -0.001 0.000 0.264 171 E C 0.556 177.142 176.600 -0.024 0.000 1.097 171 E CA 0.064 56.449 56.400 -0.025 0.000 0.973 171 E CB 0.045 29.735 29.700 -0.016 0.000 0.963 171 E HN 0.383 nan 8.360 nan 0.000 0.451 172 L N 2.370 123.581 121.223 -0.020 0.000 4.179 172 L HA -0.332 4.007 4.340 -0.001 0.000 0.418 172 L C 1.072 177.929 176.870 -0.022 0.000 1.168 172 L CA 0.482 55.312 54.840 -0.017 0.000 0.972 172 L CB -2.288 39.765 42.059 -0.010 0.000 2.005 172 L HN 1.016 nan 8.230 nan 0.000 0.935 173 G N -0.279 108.501 108.800 -0.033 0.000 2.187 173 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.261 173 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.261 173 G C 0.427 175.298 174.900 -0.049 0.000 1.000 173 G CA 0.895 45.970 45.100 -0.042 0.000 0.718 173 G HN 0.707 nan 8.290 nan 0.000 0.519 174 T N -1.150 113.376 114.554 -0.046 0.000 2.882 174 T HA 0.509 4.858 4.350 -0.001 0.000 0.287 174 T C -0.043 174.603 174.700 -0.090 0.000 1.014 174 T CA -0.583 61.490 62.100 -0.045 0.000 1.049 174 T CB 1.826 70.680 68.868 -0.023 0.000 1.001 174 T HN 0.092 nan 8.240 nan 0.000 0.525 175 D N 0.914 121.255 120.400 -0.097 0.000 2.424 175 D HA 0.309 4.948 4.640 -0.001 0.000 0.244 175 D C -0.561 175.602 176.300 -0.228 0.000 1.134 175 D CA -0.144 53.724 54.000 -0.219 0.000 0.881 175 D CB 0.884 41.582 40.800 -0.171 0.000 1.191 175 D HN 0.393 nan 8.370 nan 0.000 0.445 176 L N 4.339 125.343 121.223 -0.365 0.000 2.471 176 L HA 0.331 4.670 4.340 -0.001 0.000 0.263 176 L C -1.654 174.964 176.870 -0.420 0.000 0.985 176 L CA -0.654 54.018 54.840 -0.280 0.000 0.868 176 L CB 0.706 42.665 42.059 -0.168 0.000 1.203 176 L HN 0.293 nan 8.230 nan 0.000 0.429 177 W N 4.513 125.504 121.300 -0.515 0.000 2.202 177 W HA 0.603 5.263 4.660 -0.001 0.000 0.332 177 W C -0.259 176.056 176.519 -0.340 0.000 1.263 177 W CA -0.261 56.754 57.345 -0.549 0.000 1.223 177 W CB 1.207 30.000 29.460 -1.111 0.000 1.128 177 W HN 0.239 nan 8.180 nan 0.000 0.573 178 V N 4.959 124.914 119.914 0.068 0.000 2.524 178 V HA 0.266 4.386 4.120 -0.001 0.000 0.297 178 V C -0.827 175.245 176.094 -0.037 0.000 1.035 178 V CA -1.038 61.259 62.300 -0.004 0.000 0.867 178 V CB 1.086 32.862 31.823 -0.078 0.000 1.004 178 V HN 0.343 nan 8.190 nan 0.000 0.426 179 L N 5.011 126.157 121.223 -0.128 0.000 2.312 179 L HA 0.626 4.966 4.340 -0.001 0.000 0.281 179 L C -0.314 176.322 176.870 -0.390 0.000 1.070 179 L CA 0.383 55.087 54.840 -0.228 0.000 0.805 179 L CB 0.705 42.467 42.059 -0.495 0.000 1.174 179 L HN 0.614 nan 8.230 nan 0.000 0.434 180 H N 4.096 123.209 119.070 0.072 0.000 2.524 180 H HA 0.447 5.003 4.556 -0.001 0.000 0.353 180 H C -1.021 174.446 175.328 0.231 0.000 1.136 180 H CA -0.588 55.567 56.048 0.179 0.000 1.193 180 H CB 1.951 31.900 29.762 0.312 0.000 1.558 180 H HN 0.680 nan 8.280 nan 0.000 0.515 181 Q N 1.797 121.696 119.800 0.165 0.000 2.394 181 Q HA 0.411 4.751 4.340 -0.001 0.000 0.273 181 Q C -1.555 174.229 176.000 -0.361 0.000 1.089 181 Q CA -1.003 54.670 55.803 -0.216 0.000 0.812 181 Q CB 2.486 31.081 28.738 -0.239 0.000 1.353 181 Q HN 0.402 nan 8.270 nan 0.000 0.438 182 F N 1.701 121.097 119.950 -0.924 0.000 2.385 182 F HA 0.740 5.266 4.527 -0.001 0.000 0.360 182 F C -0.158 175.340 175.800 -0.503 0.000 1.122 182 F CA 0.011 57.398 58.000 -1.022 0.000 1.090 182 F CB 1.044 39.115 39.000 -1.549 0.000 1.150 182 F HN 0.797 nan 8.300 nan 0.000 0.472 183 G N 5.698 113.949 108.800 -0.914 0.000 3.243 183 G HA2 0.234 4.193 3.960 -0.001 0.000 0.248 183 G HA3 0.234 4.193 3.960 -0.001 0.000 0.248 183 G C 0.296 174.782 174.900 -0.689 0.000 1.267 183 G CA -0.553 44.189 45.100 -0.597 0.000 0.906 183 G HN 0.668 nan 8.290 nan 0.000 0.592 184 R N -0.537 119.761 120.500 -0.337 0.000 2.117 184 R HA -0.049 4.290 4.340 -0.001 0.000 0.243 184 R C 0.254 176.406 176.300 -0.248 0.000 1.143 184 R CA 1.877 57.826 56.100 -0.251 0.000 0.968 184 R CB -0.181 30.050 30.300 -0.114 0.000 0.863 184 R HN 0.300 nan 8.270 nan 0.000 0.444 185 D N 1.039 121.302 120.400 -0.227 0.000 2.460 185 D HA 0.182 4.822 4.640 -0.001 0.000 0.229 185 D C 0.648 176.846 176.300 -0.170 0.000 1.170 185 D CA 0.837 54.749 54.000 -0.146 0.000 0.827 185 D CB 0.711 41.471 40.800 -0.068 0.000 0.973 185 D HN 0.509 nan 8.370 nan 0.000 0.496 186 G N 0.840 109.397 108.800 -0.404 0.000 2.593 186 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.237 186 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.237 186 G C -0.708 174.056 174.900 -0.227 0.000 1.312 186 G CA -0.727 44.179 45.100 -0.323 0.000 0.896 186 G HN 0.279 nan 8.290 nan 0.000 0.574 187 W N -0.352 121.078 121.300 0.216 0.000 2.381 187 W HA 0.486 5.145 4.660 -0.001 0.000 0.321 187 W C 0.694 177.264 176.519 0.085 0.000 1.407 187 W CA 0.730 58.181 57.345 0.177 0.000 1.274 187 W CB 0.848 30.386 29.460 0.129 0.000 1.310 187 W HN 0.579 nan 8.180 nan 0.000 0.551 188 V N 5.634 125.726 119.914 0.296 0.000 2.925 188 V HA 0.330 4.450 4.120 -0.001 0.000 0.311 188 V C -0.699 175.579 176.094 0.307 0.000 1.104 188 V CA -1.075 61.365 62.300 0.233 0.000 0.954 188 V CB 1.844 33.719 31.823 0.087 0.000 1.022 188 V HN 0.504 nan 8.190 nan 0.000 0.427 189 D N 5.842 126.402 120.400 0.268 0.000 2.338 189 D HA 0.121 4.760 4.640 -0.001 0.000 0.255 189 D C 0.656 176.910 176.300 -0.078 0.000 1.237 189 D CA -0.354 53.661 54.000 0.025 0.000 0.883 189 D CB 1.381 42.191 40.800 0.016 0.000 1.087 189 D HN 0.650 nan 8.370 nan 0.000 0.485 190 R N 2.285 122.650 120.500 -0.226 0.000 2.061 190 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 190 R C -0.154 176.047 176.300 -0.165 0.000 1.140 190 R CA 1.276 57.203 56.100 -0.288 0.000 0.940 190 R CB 0.084 29.985 30.300 -0.666 0.000 0.839 190 R HN 0.668 nan 8.270 nan 0.000 0.429 191 Y N -2.746 117.502 120.300 -0.086 0.000 2.713 191 Y HA 0.444 4.994 4.550 -0.001 0.000 0.335 191 Y C -1.071 174.868 175.900 0.063 0.000 1.222 191 Y CA -1.380 56.724 58.100 0.007 0.000 1.061 191 Y CB 0.733 39.214 38.460 0.035 0.000 1.314 191 Y HN 0.046 nan 8.280 nan 0.000 0.453 192 T N -0.064 114.750 114.554 0.434 0.000 2.916 192 T HA 0.882 5.231 4.350 -0.001 0.000 0.292 192 T C -1.260 173.664 174.700 0.374 0.000 1.055 192 T CA -0.549 61.731 62.100 0.301 0.000 1.009 192 T CB 2.032 70.965 68.868 0.109 0.000 1.118 192 T HN 1.366 nan 8.240 nan 0.000 0.497 193 F N -1.257 118.798 119.950 0.175 0.000 2.703 193 F HA 0.723 5.250 4.527 -0.001 0.000 0.308 193 F C -0.500 175.355 175.800 0.091 0.000 1.126 193 F CA -0.897 57.151 58.000 0.079 0.000 0.959 193 F CB 0.930 39.935 39.000 0.007 0.000 1.297 193 F HN 0.894 nan 8.300 nan 0.000 0.441 194 T N -2.276 112.387 114.554 0.181 0.000 2.936 194 T HA 0.482 4.831 4.350 -0.001 0.000 0.282 194 T C 0.506 175.207 174.700 0.002 0.000 1.003 194 T CA -0.020 62.121 62.100 0.068 0.000 1.005 194 T CB 1.342 70.237 68.868 0.046 0.000 1.097 194 T HN 1.006 nan 8.240 nan 0.000 0.532 195 T N -1.073 113.470 114.554 -0.019 0.000 3.312 195 T HA 0.494 4.843 4.350 -0.001 0.000 0.251 195 T C 0.693 175.429 174.700 0.060 0.000 1.012 195 T CA -0.422 61.579 62.100 -0.165 0.000 0.925 195 T CB -0.842 68.106 68.868 0.132 0.000 1.049 195 T HN 0.945 nan 8.240 nan 0.000 0.583 196 A N 2.614 125.464 122.820 0.050 0.000 2.409 196 A HA 0.555 4.874 4.320 -0.001 0.000 0.267 196 A C -2.428 175.304 177.584 0.247 0.000 1.127 196 A CA -1.664 50.462 52.037 0.148 0.000 0.795 196 A CB -0.016 19.045 19.000 0.101 0.000 1.061 196 A HN 0.242 nan 8.150 nan 0.000 0.502 197 P HA 0.123 nan 4.420 nan 0.000 0.264 197 P C -0.590 176.563 177.300 -0.244 0.000 1.193 197 P CA 0.388 63.456 63.100 -0.053 0.000 0.763 197 P CB 0.512 32.204 31.700 -0.013 0.000 0.810 198 Q N 2.334 121.862 119.800 -0.453 0.000 2.365 198 Q HA 0.467 4.806 4.340 -0.001 0.000 0.269 198 Q C -0.735 174.713 176.000 -0.920 0.000 1.061 198 Q CA -0.473 55.067 55.803 -0.438 0.000 0.816 198 Q CB 1.922 30.656 28.738 -0.006 0.000 1.325 198 Q HN 0.427 nan 8.270 nan 0.000 0.446 199 Y N -0.541 119.524 120.300 -0.391 0.000 2.773 199 Y HA 0.395 4.945 4.550 -0.001 0.000 0.323 199 Y C 1.580 177.024 175.900 -0.761 0.000 1.183 199 Y CA -0.956 56.754 58.100 -0.651 0.000 1.144 199 Y CB 0.890 38.995 38.460 -0.591 0.000 1.340 199 Y HN 0.423 nan 8.280 nan 0.000 0.531 200 R N -0.044 120.101 120.500 -0.592 0.000 2.105 200 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 200 R C 1.547 177.762 176.300 -0.142 0.000 1.135 200 R CA 2.210 58.109 56.100 -0.335 0.000 0.967 200 R CB -0.585 29.541 30.300 -0.292 0.000 0.861 200 R HN 0.645 nan 8.270 nan 0.000 0.442 201 I N 0.201 120.676 120.570 -0.158 0.000 2.252 201 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 201 I C 1.555 177.654 176.117 -0.028 0.000 1.102 201 I CA 1.468 62.715 61.300 -0.090 0.000 1.385 201 I CB -0.675 37.258 38.000 -0.111 0.000 1.064 201 I HN -0.071 nan 8.210 nan 0.000 0.414 202 D N 1.022 121.407 120.400 -0.025 0.000 2.123 202 D HA -0.174 4.466 4.640 -0.001 0.000 0.196 202 D C 2.120 178.568 176.300 0.246 0.000 0.992 202 D CA 1.487 55.533 54.000 0.076 0.000 0.833 202 D CB -0.265 40.570 40.800 0.058 0.000 0.954 202 D HN 0.300 nan 8.370 nan 0.000 0.455 203 F N 1.452 121.427 119.950 0.041 0.000 2.206 203 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 203 F C 2.445 178.045 175.800 -0.334 0.000 1.090 203 F CA 0.226 58.205 58.000 -0.035 0.000 1.323 203 F CB -0.886 38.254 39.000 0.233 0.000 1.028 203 F HN -0.012 nan 8.300 nan 0.000 0.492 204 E N 0.366 120.593 120.200 0.045 0.000 2.085 204 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 204 E C 2.359 178.929 176.600 -0.049 0.000 0.994 204 E CA 1.441 57.824 56.400 -0.029 0.000 0.801 204 E CB -0.048 29.642 29.700 -0.018 0.000 0.743 204 E HN 0.156 nan 8.360 nan 0.000 0.453 205 V N 0.262 120.164 119.914 -0.020 0.000 2.270 205 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 205 V C 2.422 178.537 176.094 0.034 0.000 1.043 205 V CA 1.967 64.285 62.300 0.031 0.000 1.014 205 V CB -1.018 30.824 31.823 0.031 0.000 0.645 205 V HN 0.408 nan 8.190 nan 0.000 0.447 206 G N 0.363 109.125 108.800 -0.062 0.000 2.446 206 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.217 206 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.217 206 G C 1.397 176.187 174.900 -0.185 0.000 1.168 206 G CA 1.332 46.402 45.100 -0.050 0.000 0.771 206 G HN 0.606 nan 8.290 nan 0.000 0.551 207 N N 0.206 118.478 118.700 -0.712 0.000 2.137 207 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 207 N C 1.933 177.464 175.510 0.035 0.000 1.017 207 N CA 1.975 54.806 53.050 -0.365 0.000 0.859 207 N CB -0.521 37.770 38.487 -0.328 0.000 1.002 207 N HN 0.468 nan 8.380 nan 0.000 0.428 208 H N -1.153 117.895 119.070 -0.037 0.000 2.353 208 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 208 H C 1.631 177.008 175.328 0.082 0.000 1.090 208 H CA 1.824 57.892 56.048 0.034 0.000 1.327 208 H CB -0.658 29.124 29.762 0.033 0.000 1.383 208 H HN 0.339 nan 8.280 nan 0.000 0.508 209 F N 0.174 120.085 119.950 -0.065 0.000 2.084 209 F HA -0.145 4.382 4.527 -0.001 0.000 0.296 209 F C 2.333 178.065 175.800 -0.114 0.000 1.111 209 F CA 1.463 59.397 58.000 -0.111 0.000 1.224 209 F CB -0.728 38.244 39.000 -0.047 0.000 0.991 209 F HN 0.022 nan 8.300 nan 0.000 0.471 210 V N 0.247 120.179 119.914 0.030 0.000 2.568 210 V HA -0.298 3.822 4.120 -0.001 0.000 0.253 210 V C 2.389 178.422 176.094 -0.102 0.000 1.072 210 V CA 2.081 64.309 62.300 -0.121 0.000 1.084 210 V CB -1.222 30.525 31.823 -0.128 0.000 0.676 210 V HN 0.601 nan 8.190 nan 0.000 0.469 211 S N -0.784 114.902 115.700 -0.024 0.000 2.492 211 S HA -0.040 4.429 4.470 -0.001 0.000 0.218 211 S C 1.699 176.252 174.600 -0.078 0.000 1.016 211 S CA 0.754 58.980 58.200 0.043 0.000 0.916 211 S CB 0.240 63.537 63.200 0.161 0.000 0.791 211 S HN 0.675 nan 8.310 nan 0.000 0.513 212 T N -1.419 113.002 114.554 -0.221 0.000 3.004 212 T HA 0.330 4.679 4.350 -0.001 0.000 0.266 212 T C 0.460 174.985 174.700 -0.290 0.000 0.986 212 T CA 0.109 62.062 62.100 -0.245 0.000 0.902 212 T CB 0.173 68.843 68.868 -0.329 0.000 1.118 212 T HN 0.223 nan 8.240 nan 0.000 0.522 213 S N 1.902 117.345 115.700 -0.429 0.000 2.565 213 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 213 S C -1.775 172.594 174.600 -0.386 0.000 1.309 213 S CA -1.334 56.562 58.200 -0.508 0.000 1.043 213 S CB 1.336 63.843 63.200 -1.154 0.000 0.939 213 S HN 0.061 nan 8.310 nan 0.000 0.504 214 P HA 0.081 nan 4.420 nan 0.000 0.218 214 P C 1.377 178.580 177.300 -0.162 0.000 1.152 214 P CA 0.418 63.426 63.100 -0.153 0.000 0.826 214 P CB 0.167 31.817 31.700 -0.083 0.000 0.790 215 R N -0.018 120.370 120.500 -0.187 0.000 2.170 215 R HA -0.039 4.300 4.340 -0.001 0.000 0.242 215 R C 1.136 177.343 176.300 -0.155 0.000 1.145 215 R CA 0.794 56.833 56.100 -0.101 0.000 0.984 215 R CB -1.483 28.860 30.300 0.071 0.000 0.869 215 R HN 0.213 nan 8.270 nan 0.000 0.455 216 S N 0.920 116.412 115.700 -0.347 0.000 2.528 216 S HA 0.177 4.646 4.470 -0.001 0.000 0.277 216 S C -1.715 172.808 174.600 -0.127 0.000 1.297 216 S CA -1.572 56.458 58.200 -0.283 0.000 1.052 216 S CB 1.438 64.380 63.200 -0.431 0.000 0.917 216 S HN -0.092 nan 8.310 nan 0.000 0.492 217 P HA -0.004 nan 4.420 nan 0.000 0.216 217 P C 0.950 178.331 177.300 0.135 0.000 1.153 217 P CA 0.782 63.896 63.100 0.024 0.000 0.844 217 P CB -0.027 31.684 31.700 0.017 0.000 0.787 218 F N 0.284 120.130 119.950 -0.173 0.000 2.411 218 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 218 F C 1.824 177.565 175.800 -0.098 0.000 1.077 218 F CA 1.375 59.293 58.000 -0.136 0.000 1.439 218 F CB -1.894 37.000 39.000 -0.177 0.000 1.085 218 F HN 0.038 nan 8.300 nan 0.000 0.564 219 T N -4.208 110.382 114.554 0.060 0.000 3.044 219 T HA 0.016 4.366 4.350 -0.001 0.000 0.250 219 T C 1.677 176.360 174.700 -0.028 0.000 1.081 219 T CA 0.770 62.868 62.100 -0.003 0.000 1.040 219 T CB -0.524 68.316 68.868 -0.048 0.000 0.962 219 T HN 0.318 nan 8.240 nan 0.000 0.506 220 T N 1.324 115.864 114.554 -0.024 0.000 3.160 220 T HA 0.164 4.513 4.350 -0.001 0.000 0.210 220 T C 1.122 175.759 174.700 -0.105 0.000 0.940 220 T CA -0.428 61.667 62.100 -0.010 0.000 1.985 220 T CB -0.246 68.641 68.868 0.030 0.000 1.524 220 T HN 0.429 nan 8.240 nan 0.000 0.428 221 R N 2.530 122.954 120.500 -0.126 0.000 2.543 221 R HA 0.469 4.808 4.340 -0.001 0.000 0.268 221 R C -3.045 172.924 176.300 -0.551 0.000 1.067 221 R CA -1.889 53.936 56.100 -0.459 0.000 1.142 221 R CB -0.793 29.453 30.300 -0.090 0.000 1.110 221 R HN 0.215 nan 8.270 nan 0.000 0.549 222 P HA 0.105 nan 4.420 nan 0.000 0.269 222 P C -1.258 175.886 177.300 -0.260 0.000 1.215 222 P CA 0.047 62.822 63.100 -0.542 0.000 0.780 222 P CB 0.187 31.506 31.700 -0.634 0.000 0.898 223 F N 3.324 123.035 119.950 -0.399 0.000 2.941 223 F HA 0.424 4.950 4.527 -0.001 0.000 0.359 223 F C -1.583 174.052 175.800 -0.275 0.000 1.231 223 F CA -0.513 57.279 58.000 -0.347 0.000 1.089 223 F CB 0.568 39.309 39.000 -0.431 0.000 1.407 223 F HN 0.032 nan 8.300 nan 0.000 0.538 224 L N 4.950 125.716 121.223 -0.761 0.000 2.333 224 L HA 0.698 5.037 4.340 -0.001 0.000 0.269 224 L C -0.842 175.584 176.870 -0.740 0.000 1.010 224 L CA -0.822 53.596 54.840 -0.703 0.000 0.818 224 L CB 2.268 43.662 42.059 -1.109 0.000 1.306 224 L HN 0.498 nan 8.230 nan 0.000 0.430 225 Q N 1.163 120.843 119.800 -0.201 0.000 2.418 225 Q HA 0.661 5.000 4.340 -0.001 0.000 0.282 225 Q C -1.397 174.865 176.000 0.437 0.000 1.044 225 Q CA -1.109 54.760 55.803 0.110 0.000 0.813 225 Q CB 3.413 32.060 28.738 -0.153 0.000 1.428 225 Q HN 0.306 nan 8.270 nan 0.000 0.402 226 R N 1.345 122.096 120.500 0.419 0.000 2.549 226 R HA 0.386 4.725 4.340 -0.001 0.000 0.291 226 R C -2.349 174.007 176.300 0.094 0.000 1.164 226 R CA -0.285 55.941 56.100 0.210 0.000 0.973 226 R CB 0.727 31.085 30.300 0.096 0.000 1.210 226 R HN 0.559 nan 8.270 nan 0.000 0.422 227 F N 4.796 124.640 119.950 -0.176 0.000 2.408 227 F HA 0.529 5.055 4.527 -0.001 0.000 0.344 227 F C -0.366 175.180 175.800 -0.424 0.000 1.112 227 F CA -0.087 57.773 58.000 -0.234 0.000 1.096 227 F CB 0.695 39.562 39.000 -0.222 0.000 1.129 227 F HN 0.537 nan 8.300 nan 0.000 0.486 228 H N 2.055 120.732 119.070 -0.655 0.000 2.812 228 H HA 0.227 4.782 4.556 -0.001 0.000 0.355 228 H C 0.877 175.758 175.328 -0.745 0.000 1.207 228 H CA 0.117 55.867 56.048 -0.496 0.000 1.217 228 H CB 1.766 31.381 29.762 -0.245 0.000 1.874 228 H HN 0.568 nan 8.280 nan 0.000 0.581 229 S N 0.019 115.587 115.700 -0.220 0.000 2.368 229 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 229 S C 0.943 175.598 174.600 0.091 0.000 1.029 229 S CA 1.756 59.913 58.200 -0.071 0.000 0.988 229 S CB -0.289 62.966 63.200 0.092 0.000 0.838 229 S HN 0.721 nan 8.310 nan 0.000 0.462 230 D N 1.100 121.515 120.400 0.024 0.000 2.368 230 D HA 0.172 4.812 4.640 -0.001 0.000 0.218 230 D C 0.523 176.826 176.300 0.005 0.000 1.112 230 D CA -0.506 53.486 54.000 -0.015 0.000 0.834 230 D CB -0.143 40.625 40.800 -0.053 0.000 0.953 230 D HN 0.770 nan 8.370 nan 0.000 0.505 231 R N -1.409 119.156 120.500 0.108 0.000 2.725 231 R HA 0.288 4.627 4.340 -0.001 0.000 0.254 231 R C -1.876 174.481 176.300 0.096 0.000 1.076 231 R CA -0.850 55.312 56.100 0.105 0.000 0.940 231 R CB 0.423 30.662 30.300 -0.101 0.000 1.260 231 R HN 0.133 nan 8.270 nan 0.000 0.466 232 H N 3.054 122.164 119.070 0.066 0.000 2.511 232 H HA 0.336 4.892 4.556 -0.001 0.000 0.328 232 H C -0.992 174.279 175.328 -0.096 0.000 1.044 232 H CA -0.820 55.252 56.048 0.040 0.000 1.212 232 H CB 1.060 30.942 29.762 0.199 0.000 1.428 232 H HN 0.579 nan 8.280 nan 0.000 0.483 233 H N 4.199 123.246 119.070 -0.038 0.000 2.467 233 H HA 0.320 4.876 4.556 -0.001 0.000 0.326 233 H C -0.577 174.672 175.328 -0.131 0.000 1.094 233 H CA -0.531 55.420 56.048 -0.161 0.000 1.253 233 H CB 1.907 31.494 29.762 -0.292 0.000 1.439 233 H HN 0.314 nan 8.280 nan 0.000 0.479 234 V N 4.377 124.315 119.914 0.040 0.000 2.760 234 V HA 0.152 4.271 4.120 -0.001 0.000 0.309 234 V C -0.770 175.324 176.094 -0.000 0.000 1.077 234 V CA -0.795 61.446 62.300 -0.098 0.000 0.910 234 V CB 2.885 34.504 31.823 -0.339 0.000 1.008 234 V HN 0.432 nan 8.190 nan 0.000 0.424 235 L N 3.865 124.898 121.223 -0.317 0.000 2.318 235 L HA 0.624 4.964 4.340 -0.001 0.000 0.277 235 L C -0.588 176.082 176.870 -0.333 0.000 1.008 235 L CA 0.219 54.890 54.840 -0.280 0.000 0.846 235 L CB 1.357 43.123 42.059 -0.489 0.000 1.220 235 L HN 0.655 nan 8.230 nan 0.000 0.423 236 D N 4.544 124.885 120.400 -0.099 0.000 2.485 236 D HA 0.448 5.088 4.640 -0.001 0.000 0.221 236 D C 0.950 177.298 176.300 0.080 0.000 1.112 236 D CA 0.914 54.959 54.000 0.074 0.000 0.911 236 D CB 1.007 41.906 40.800 0.164 0.000 1.019 236 D HN 0.848 nan 8.370 nan 0.000 0.516 237 G N 3.789 112.608 108.800 0.030 0.000 2.815 237 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.326 237 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.326 237 G C 0.873 175.905 174.900 0.220 0.000 1.191 237 G CA 0.631 45.805 45.100 0.122 0.000 0.965 237 G HN 0.526 nan 8.290 nan 0.000 0.564 238 L N 1.583 122.943 121.223 0.229 0.000 2.766 238 L HA 0.290 4.630 4.340 -0.001 0.000 0.242 238 L C 0.606 177.537 176.870 0.101 0.000 1.136 238 L CA 0.372 55.313 54.840 0.169 0.000 0.933 238 L CB 0.749 42.898 42.059 0.149 0.000 1.241 238 L HN 0.349 nan 8.230 nan 0.000 0.522 239 T N 2.207 116.814 114.554 0.087 0.000 2.729 239 T HA 0.260 4.609 4.350 -0.001 0.000 0.296 239 T C -0.211 174.520 174.700 0.051 0.000 0.928 239 T CA 0.085 62.224 62.100 0.064 0.000 1.045 239 T CB 1.253 70.160 68.868 0.065 0.000 0.902 239 T HN 0.032 nan 8.240 nan 0.000 0.500 240 L N 6.089 127.346 121.223 0.056 0.000 2.264 240 L HA 0.548 4.888 4.340 -0.001 0.000 0.287 240 L C -0.883 176.020 176.870 0.056 0.000 1.039 240 L CA -0.663 54.219 54.840 0.071 0.000 0.829 240 L CB 0.187 42.290 42.059 0.074 0.000 1.211 240 L HN 0.613 nan 8.230 nan 0.000 0.427 241 I N 3.829 124.428 120.570 0.049 0.000 2.412 241 I HA 0.376 4.546 4.170 -0.001 0.000 0.296 241 I C -0.279 175.858 176.117 0.034 0.000 0.987 241 I CA -0.394 60.920 61.300 0.024 0.000 1.180 241 I CB 2.030 40.023 38.000 -0.012 0.000 1.340 241 I HN 0.443 nan 8.210 nan 0.000 0.455 242 T N 4.814 119.395 114.554 0.045 0.000 2.847 242 T HA 0.333 4.683 4.350 -0.001 0.000 0.291 242 T C -0.678 174.031 174.700 0.015 0.000 0.998 242 T CA -0.570 61.560 62.100 0.050 0.000 0.967 242 T CB 1.398 70.350 68.868 0.140 0.000 0.954 242 T HN 0.553 nan 8.240 nan 0.000 0.441 243 E N 2.242 122.462 120.200 0.034 0.000 2.227 243 E HA 0.591 4.941 4.350 -0.001 0.000 0.268 243 E C -0.557 176.159 176.600 0.192 0.000 0.907 243 E CA -0.929 55.539 56.400 0.114 0.000 0.786 243 E CB 1.433 31.243 29.700 0.183 0.000 1.191 243 E HN 0.448 nan 8.360 nan 0.000 0.411 244 R N 2.833 123.372 120.500 0.066 0.000 2.832 244 R HA 0.302 4.642 4.340 -0.001 0.000 0.271 244 R C -2.036 174.040 176.300 -0.373 0.000 0.996 244 R CA -1.975 54.065 56.100 -0.101 0.000 0.977 244 R CB 0.926 31.151 30.300 -0.124 0.000 1.168 244 R HN 0.303 nan 8.270 nan 0.000 0.482 245 P HA -0.209 nan 4.420 nan 0.000 0.219 245 P C 0.272 177.329 177.300 -0.404 0.000 1.144 245 P CA 1.383 63.851 63.100 -1.053 0.000 0.806 245 P CB 0.095 31.089 31.700 -1.176 0.000 0.771 246 D N -1.981 118.269 120.400 -0.250 0.000 2.349 246 D HA 0.062 4.701 4.640 -0.001 0.000 0.224 246 D C 1.281 177.603 176.300 0.037 0.000 1.029 246 D CA 0.716 54.668 54.000 -0.080 0.000 0.879 246 D CB -1.000 39.752 40.800 -0.081 0.000 0.906 246 D HN 0.197 nan 8.370 nan 0.000 0.528 247 G N -0.121 108.630 108.800 -0.082 0.000 2.140 247 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.211 247 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.211 247 G C 0.058 174.864 174.900 -0.155 0.000 1.013 247 G CA 0.178 45.137 45.100 -0.234 0.000 0.705 247 G HN 0.857 nan 8.290 nan 0.000 0.508 248 S N -1.132 114.511 115.700 -0.096 0.000 2.542 248 S HA 1.004 5.473 4.470 -0.001 0.000 0.293 248 S C -0.173 174.402 174.600 -0.041 0.000 1.089 248 S CA 0.229 58.392 58.200 -0.063 0.000 0.961 248 S CB 2.921 66.093 63.200 -0.046 0.000 1.062 248 S HN 2.021 nan 8.310 nan 0.000 0.483 249 A N 1.282 124.086 122.820 -0.028 0.000 2.587 249 A HA 0.753 5.073 4.320 -0.001 0.000 0.293 249 A C -1.916 175.666 177.584 -0.003 0.000 1.087 249 A CA -0.881 51.151 52.037 -0.008 0.000 0.692 249 A CB 1.382 20.381 19.000 -0.002 0.000 1.291 249 A HN 0.795 nan 8.150 nan 0.000 0.407 250 D N 2.175 122.580 120.400 0.009 0.000 2.462 250 D HA 0.393 5.032 4.640 -0.001 0.000 0.245 250 D C -0.288 176.024 176.300 0.019 0.000 1.122 250 D CA -0.059 53.948 54.000 0.012 0.000 0.864 250 D CB 1.187 41.996 40.800 0.015 0.000 1.098 250 D HN 0.320 nan 8.370 nan 0.000 0.541 251 I N 1.186 121.765 120.570 0.016 0.000 2.612 251 I HA 0.442 4.612 4.170 -0.001 0.000 0.295 251 I C 0.562 176.692 176.117 0.021 0.000 1.011 251 I CA -0.448 60.864 61.300 0.021 0.000 1.326 251 I CB 1.030 39.041 38.000 0.020 0.000 1.427 251 I HN 0.315 nan 8.210 nan 0.000 0.537 252 R N 2.782 123.298 120.500 0.027 0.000 2.560 252 R HA 0.583 4.922 4.340 -0.001 0.000 0.267 252 R C -1.518 174.800 176.300 0.031 0.000 1.150 252 R CA -0.488 55.627 56.100 0.024 0.000 0.997 252 R CB 1.576 31.889 30.300 0.021 0.000 1.250 252 R HN 0.782 nan 8.270 nan 0.000 0.433 253 A N 5.353 128.190 122.820 0.028 0.000 2.366 253 A HA 0.500 4.819 4.320 -0.001 0.000 0.272 253 A C -0.502 177.102 177.584 0.034 0.000 1.135 253 A CA -0.386 51.672 52.037 0.034 0.000 0.804 253 A CB 0.387 19.404 19.000 0.028 0.000 1.064 253 A HN 0.634 nan 8.150 nan 0.000 0.499 254 L N 1.346 122.597 121.223 0.046 0.000 2.352 254 L HA 0.598 4.937 4.340 -0.001 0.000 0.269 254 L C 0.932 177.826 176.870 0.039 0.000 1.034 254 L CA -0.571 54.296 54.840 0.046 0.000 0.806 254 L CB 2.039 44.137 42.059 0.065 0.000 1.244 254 L HN 0.823 nan 8.230 nan 0.000 0.447 255 T N -0.916 113.656 114.554 0.029 0.000 2.945 255 T HA 0.382 4.732 4.350 -0.001 0.000 0.286 255 T C -2.041 172.672 174.700 0.021 0.000 1.025 255 T CA -1.975 60.132 62.100 0.012 0.000 1.039 255 T CB 1.859 70.728 68.868 0.002 0.000 1.068 255 T HN 0.264 nan 8.240 nan 0.000 0.497 256 P HA 0.014 nan 4.420 nan 0.000 0.216 256 P C 1.629 178.945 177.300 0.027 0.000 1.153 256 P CA 1.408 64.513 63.100 0.009 0.000 0.858 256 P CB -0.307 31.358 31.700 -0.058 0.000 0.789 257 G N -0.164 108.642 108.800 0.010 0.000 2.499 257 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.221 257 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.221 257 G C 1.249 176.163 174.900 0.024 0.000 1.109 257 G CA 0.694 45.803 45.100 0.014 0.000 0.749 257 G HN 0.357 nan 8.290 nan 0.000 0.568 258 E N -0.413 119.806 120.200 0.031 0.000 2.447 258 E HA 0.192 4.541 4.350 -0.001 0.000 0.195 258 E C 2.308 178.940 176.600 0.052 0.000 1.028 258 E CA -0.408 56.013 56.400 0.035 0.000 0.876 258 E CB 0.077 29.796 29.700 0.031 0.000 0.885 258 E HN 0.373 nan 8.360 nan 0.000 0.500 259 L N 1.245 122.509 121.223 0.069 0.000 1.955 259 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 259 L C -0.561 176.351 176.870 0.071 0.000 1.072 259 L CA 1.718 56.610 54.840 0.087 0.000 0.755 259 L CB -1.516 40.619 42.059 0.126 0.000 0.888 259 L HN 0.083 nan 8.230 nan 0.000 0.432 260 P HA -0.256 nan 4.420 nan 0.000 0.217 260 P C 1.364 178.690 177.300 0.044 0.000 1.158 260 P CA 1.690 64.819 63.100 0.048 0.000 0.887 260 P CB 0.082 31.805 31.700 0.038 0.000 0.792 261 E N -0.781 119.442 120.200 0.038 0.000 2.028 261 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 261 E C 1.864 178.484 176.600 0.034 0.000 0.988 261 E CA 1.215 57.632 56.400 0.028 0.000 0.799 261 E CB -0.475 29.235 29.700 0.017 0.000 0.755 261 E HN -0.101 nan 8.360 nan 0.000 0.447 262 V N 1.207 121.150 119.914 0.048 0.000 2.392 262 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 262 V C 2.309 178.495 176.094 0.152 0.000 1.059 262 V CA 1.529 63.868 62.300 0.064 0.000 1.051 262 V CB -0.478 31.402 31.823 0.095 0.000 0.658 262 V HN 0.341 nan 8.190 nan 0.000 0.455 263 I N 0.783 121.452 120.570 0.165 0.000 2.163 263 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 263 I C 2.477 178.692 176.117 0.163 0.000 1.085 263 I CA 2.364 63.787 61.300 0.206 0.000 1.347 263 I CB -0.380 37.670 38.000 0.084 0.000 1.044 263 I HN 0.482 nan 8.210 nan 0.000 0.408 264 N N 0.422 119.172 118.700 0.083 0.000 2.092 264 N HA -0.189 4.550 4.740 -0.001 0.000 0.189 264 N C 1.711 177.234 175.510 0.023 0.000 1.040 264 N CA 1.343 54.423 53.050 0.051 0.000 0.845 264 N CB -0.025 38.481 38.487 0.031 0.000 1.017 264 N HN 0.189 nan 8.380 nan 0.000 0.426 265 E N 0.685 120.883 120.200 -0.004 0.000 2.002 265 E HA -0.227 4.122 4.350 -0.001 0.000 0.213 265 E C 2.103 178.635 176.600 -0.113 0.000 1.024 265 E CA 1.457 57.826 56.400 -0.052 0.000 0.876 265 E CB -0.854 28.804 29.700 -0.070 0.000 0.799 265 E HN 0.434 nan 8.360 nan 0.000 0.497 266 L N -0.583 120.500 121.223 -0.234 0.000 2.201 266 L HA -0.101 4.238 4.340 -0.001 0.000 0.212 266 L C 2.018 178.510 176.870 -0.629 0.000 1.105 266 L CA 0.785 55.304 54.840 -0.535 0.000 0.775 266 L CB -0.161 41.352 42.059 -0.910 0.000 0.913 266 L HN 0.053 nan 8.230 nan 0.000 0.440 267 F N -1.396 118.526 119.950 -0.046 0.000 2.682 267 F HA 0.138 4.664 4.527 -0.001 0.000 0.308 267 F C 0.363 176.161 175.800 -0.004 0.000 1.093 267 F CA -0.802 57.187 58.000 -0.018 0.000 1.244 267 F CB 0.027 39.003 39.000 -0.040 0.000 1.052 267 F HN -0.034 nan 8.300 nan 0.000 0.573 268 D N 1.894 122.354 120.400 0.100 0.000 2.686 268 D HA -0.220 4.419 4.640 -0.001 0.000 0.235 268 D C -0.196 176.150 176.300 0.077 0.000 1.160 268 D CA 0.838 54.882 54.000 0.072 0.000 0.645 268 D CB -1.116 39.719 40.800 0.059 0.000 1.039 268 D HN 0.275 nan 8.370 nan 0.000 0.423 269 I N 0.634 121.256 120.570 0.087 0.000 2.418 269 I HA 0.181 4.351 4.170 -0.001 0.000 0.287 269 I C 0.737 176.878 176.117 0.039 0.000 1.008 269 I CA -0.668 60.665 61.300 0.055 0.000 1.104 269 I CB 1.873 39.901 38.000 0.048 0.000 1.264 269 I HN -0.208 nan 8.210 nan 0.000 0.438 270 E N 6.403 126.618 120.200 0.026 0.000 2.248 270 E HA 0.724 5.074 4.350 -0.001 0.000 0.272 270 E C -1.158 175.451 176.600 0.014 0.000 1.008 270 E CA -0.765 55.648 56.400 0.022 0.000 0.856 270 E CB 2.452 32.164 29.700 0.021 0.000 1.120 270 E HN 0.384 nan 8.360 nan 0.000 0.397 271 L N 2.527 123.759 121.223 0.015 0.000 2.526 271 L HA 0.326 4.666 4.340 -0.001 0.000 0.263 271 L C -2.511 174.368 176.870 0.015 0.000 0.943 271 L CA -2.083 52.764 54.840 0.012 0.000 0.859 271 L CB 2.139 44.205 42.059 0.011 0.000 1.313 271 L HN 0.311 nan 8.230 nan 0.000 0.406 272 P HA 0.024 nan 4.420 nan 0.000 0.262 272 P C 0.911 178.221 177.300 0.016 0.000 1.182 272 P CA 0.224 63.333 63.100 0.014 0.000 0.761 272 P CB 1.010 32.718 31.700 0.012 0.000 0.795 273 G N 5.704 114.514 108.800 0.016 0.000 2.732 273 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.222 273 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.222 273 G C -0.907 174.005 174.900 0.020 0.000 1.203 273 G CA 1.048 46.158 45.100 0.017 0.000 0.780 273 G HN 0.455 nan 8.290 nan 0.000 0.621 274 P HA -0.064 nan 4.420 nan 0.000 0.217 274 P C 1.278 178.593 177.300 0.026 0.000 1.148 274 P CA 1.542 64.654 63.100 0.020 0.000 0.834 274 P CB -0.002 31.708 31.700 0.017 0.000 0.783 275 D N -1.173 119.241 120.400 0.024 0.000 2.117 275 D HA -0.075 4.564 4.640 -0.001 0.000 0.198 275 D C 2.035 178.358 176.300 0.039 0.000 0.982 275 D CA 0.935 54.952 54.000 0.028 0.000 0.828 275 D CB -0.592 40.218 40.800 0.017 0.000 0.967 275 D HN 0.153 nan 8.370 nan 0.000 0.464 276 L N 1.103 122.347 121.223 0.036 0.000 1.994 276 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 276 L C 2.053 178.957 176.870 0.056 0.000 1.071 276 L CA 1.155 56.023 54.840 0.046 0.000 0.745 276 L CB -0.411 41.670 42.059 0.036 0.000 0.892 276 L HN -0.021 nan 8.230 nan 0.000 0.431 277 D N 0.374 120.800 120.400 0.042 0.000 2.116 277 D HA -0.226 4.414 4.640 -0.001 0.000 0.193 277 D C 2.182 178.512 176.300 0.051 0.000 0.998 277 D CA 1.664 55.686 54.000 0.037 0.000 0.836 277 D CB -0.180 40.635 40.800 0.025 0.000 0.951 277 D HN 0.375 nan 8.370 nan 0.000 0.449 278 A N 1.192 124.047 122.820 0.059 0.000 1.865 278 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 278 A C 2.271 179.939 177.584 0.141 0.000 1.191 278 A CA 1.376 53.460 52.037 0.079 0.000 0.623 278 A CB -0.943 18.099 19.000 0.070 0.000 0.826 278 A HN 0.224 nan 8.150 nan 0.000 0.444 279 L N -0.611 120.710 121.223 0.163 0.000 2.042 279 L HA -0.118 4.222 4.340 -0.001 0.000 0.210 279 L C 2.446 179.512 176.870 0.327 0.000 1.076 279 L CA 2.672 57.684 54.840 0.288 0.000 0.749 279 L CB -0.787 41.377 42.059 0.175 0.000 0.893 279 L HN 0.353 nan 8.230 nan 0.000 0.432 280 T N -1.736 112.912 114.554 0.156 0.000 3.035 280 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 280 T C 1.129 175.811 174.700 -0.029 0.000 1.109 280 T CA 1.388 63.530 62.100 0.071 0.000 1.119 280 T CB -0.321 68.575 68.868 0.046 0.000 0.900 280 T HN 0.648 nan 8.240 nan 0.000 0.503 281 T N -1.045 113.497 114.554 -0.020 0.000 3.339 281 T HA 0.479 4.828 4.350 -0.001 0.000 0.292 281 T C 0.666 175.316 174.700 -0.083 0.000 1.012 281 T CA -0.517 61.538 62.100 -0.075 0.000 0.937 281 T CB 0.337 69.185 68.868 -0.034 0.000 1.164 281 T HN 0.184 nan 8.240 nan 0.000 0.509 282 G N 0.686 109.434 108.800 -0.087 0.000 2.527 282 G HA2 0.369 4.329 3.960 -0.001 0.000 0.248 282 G HA3 0.369 4.329 3.960 -0.001 0.000 0.248 282 G C 1.014 175.797 174.900 -0.195 0.000 1.231 282 G CA 0.056 45.156 45.100 0.001 0.000 0.838 282 G HN 0.261 nan 8.290 nan 0.000 0.570 283 S N 1.353 117.071 115.700 0.030 0.000 2.368 283 S HA -0.207 4.262 4.470 -0.001 0.000 0.226 283 S C 2.034 176.625 174.600 -0.016 0.000 1.044 283 S CA 2.547 60.757 58.200 0.016 0.000 1.062 283 S CB -0.559 62.697 63.200 0.094 0.000 0.931 283 S HN 0.833 nan 8.310 nan 0.000 0.440 284 W N 1.971 123.271 121.300 -0.000 0.000 2.296 284 W HA -0.086 4.573 4.660 -0.001 0.000 0.282 284 W C 0.736 177.257 176.519 0.003 0.000 1.207 284 W CA 0.177 57.523 57.345 0.002 0.000 1.183 284 W CB -1.734 27.729 29.460 0.003 0.000 1.135 284 W HN 0.279 nan 8.180 nan 0.000 0.557 285 L N 0.000 120.854 121.223 -0.615 0.000 2.949 285 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 285 L CA 0.000 54.511 54.840 -0.548 0.000 0.813 285 L CB 0.000 41.649 42.059 -0.683 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502