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 2glx_1_B DATA FIRST_RESID 2 DATA SEQUENCE NRWGLIGAST IAREWVIGAI RATGGEVVSM MSTSAERGAA YATENGIGKS DATA SEQUENCE VTSVEELVGD PDVDAVYVST TNELHREQTL AAIRAGKHVL CEKPLAMTLE DATA SEQUENCE DAREMVVAAR EAGVVLGTNH HLRNAAAHRA MRDAIAEGRI GRPIAARVFH DATA SEQUENCE AVYLPPHLQG WRLERPEAGG GVILDITVHD ADTLRFVLND DPAEAVAISH DATA SEQUENCE SAGMGKEGVE DGVMGVLRFQ SGVIAQFHDA FTTKFAETGF EVHGTEGSLI DATA SEQUENCE GRNVMTQKPV GTVTLRNAEG ESQLPLDPAN LYETALAAFH SAIEGHGQPS DATA SEQUENCE ATGEDGVWSL ATGLAVVKAA ATGQAAEIET GL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.586 175.510 0.127 0.000 1.280 2 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 3 R N 0.121 120.636 120.500 0.024 0.000 2.295 3 R HA 0.405 4.745 4.340 0.000 0.000 0.324 3 R C -1.697 174.583 176.300 -0.032 0.000 0.968 3 R CA -0.283 55.864 56.100 0.078 0.000 0.837 3 R CB 0.898 31.220 30.300 0.037 0.000 1.133 3 R HN 0.215 nan 8.270 nan 0.000 0.450 4 W N 1.120 122.474 121.300 0.090 0.000 2.627 4 W HA 0.613 5.273 4.660 0.000 0.000 0.339 4 W C 0.380 176.947 176.519 0.080 0.000 1.058 4 W CA -0.626 56.776 57.345 0.095 0.000 1.223 4 W CB 2.015 31.528 29.460 0.088 0.000 1.389 4 W HN 0.606 nan 8.180 nan 0.000 0.541 5 G N 2.303 111.262 108.800 0.265 0.000 2.416 5 G HA2 0.649 4.609 3.960 0.000 0.000 0.329 5 G HA3 0.649 4.609 3.960 0.000 0.000 0.329 5 G C -1.871 173.181 174.900 0.255 0.000 1.173 5 G CA -0.743 44.480 45.100 0.206 0.000 0.929 5 G HN 0.259 nan 8.290 nan 0.000 0.475 6 L N 1.573 122.920 121.223 0.206 0.000 2.307 6 L HA 0.484 4.825 4.340 0.000 0.000 0.282 6 L C 0.269 177.178 176.870 0.066 0.000 1.051 6 L CA -0.616 54.330 54.840 0.176 0.000 0.804 6 L CB 1.539 43.704 42.059 0.176 0.000 1.197 6 L HN 0.372 nan 8.230 nan 0.000 0.431 7 I N 3.129 123.698 120.570 -0.003 0.000 2.371 7 I HA 0.617 4.787 4.170 0.000 0.000 0.282 7 I C 0.200 176.236 176.117 -0.136 0.000 1.031 7 I CA -0.344 60.918 61.300 -0.063 0.000 1.180 7 I CB 1.009 38.972 38.000 -0.061 0.000 1.336 7 I HN 0.689 nan 8.210 nan 0.000 0.467 8 G N 4.333 113.046 108.800 -0.144 0.000 2.873 8 G HA2 0.194 4.155 3.960 0.000 0.000 0.507 8 G HA3 0.194 4.155 3.960 0.000 0.000 0.507 8 G C -0.566 174.172 174.900 -0.270 0.000 1.440 8 G CA -0.482 44.505 45.100 -0.189 0.000 1.016 8 G HN 0.745 nan 8.290 nan 0.000 0.615 9 A N 2.025 124.590 122.820 -0.424 0.000 3.118 9 A HA 0.663 4.983 4.320 0.000 0.000 0.256 9 A C 1.242 178.518 177.584 -0.514 0.000 1.667 9 A CA 0.676 52.126 52.037 -0.978 0.000 1.338 9 A CB -0.730 17.646 19.000 -1.040 0.000 1.127 9 A HN 2.169 nan 8.150 nan 0.000 0.634 10 S N -0.519 115.075 115.700 -0.176 0.000 2.669 10 S HA 0.326 4.796 4.470 0.000 0.000 0.270 10 S C 1.116 175.826 174.600 0.182 0.000 1.225 10 S CA 0.301 58.523 58.200 0.038 0.000 0.991 10 S CB 0.744 63.971 63.200 0.045 0.000 0.987 10 S HN 0.353 nan 8.310 nan 0.000 0.552 11 T N 1.114 115.768 114.554 0.167 0.000 2.777 11 T HA -0.074 4.277 4.350 0.000 0.000 0.266 11 T C 1.700 176.482 174.700 0.135 0.000 1.040 11 T CA 1.255 63.444 62.100 0.148 0.000 1.141 11 T CB -0.544 68.412 68.868 0.146 0.000 0.868 11 T HN 0.591 nan 8.240 nan 0.000 0.444 12 I N 1.839 122.509 120.570 0.166 0.000 2.208 12 I HA -0.098 4.072 4.170 0.000 0.000 0.245 12 I C 2.440 178.645 176.117 0.146 0.000 1.097 12 I CA 1.235 62.635 61.300 0.166 0.000 1.363 12 I CB -0.667 37.450 38.000 0.195 0.000 1.051 12 I HN 0.174 nan 8.210 nan 0.000 0.413 13 A N 0.545 123.498 122.820 0.221 0.000 1.898 13 A HA -0.207 4.113 4.320 0.000 0.000 0.216 13 A C 2.593 180.236 177.584 0.098 0.000 1.181 13 A CA 1.770 53.952 52.037 0.242 0.000 0.620 13 A CB -0.721 18.487 19.000 0.347 0.000 0.819 13 A HN 0.522 nan 8.150 nan 0.000 0.442 14 R N -0.158 120.406 120.500 0.106 0.000 2.062 14 R HA -0.126 4.215 4.340 0.000 0.000 0.231 14 R C 2.028 178.229 176.300 -0.166 0.000 1.136 14 R CA 1.750 57.816 56.100 -0.056 0.000 0.948 14 R CB -0.303 29.960 30.300 -0.061 0.000 0.845 14 R HN 0.642 nan 8.270 nan 0.000 0.430 15 E N -1.365 118.719 120.200 -0.194 0.000 2.106 15 E HA -0.180 4.171 4.350 0.000 0.000 0.192 15 E C 1.333 177.526 176.600 -0.679 0.000 0.984 15 E CA 1.481 57.604 56.400 -0.462 0.000 0.806 15 E CB 0.097 29.515 29.700 -0.471 0.000 0.750 15 E HN 0.490 nan 8.360 nan 0.000 0.458 16 W N -1.506 119.614 121.300 -0.301 0.000 4.168 16 W HA 0.099 4.759 4.660 0.000 0.000 0.211 16 W C 1.990 178.263 176.519 -0.410 0.000 1.002 16 W CA -0.298 56.771 57.345 -0.460 0.000 1.903 16 W CB 0.018 28.828 29.460 -1.083 0.000 0.828 16 W HN -0.239 nan 8.180 nan 0.000 0.876 17 V N 1.461 121.271 119.914 -0.173 0.000 2.453 17 V HA -0.251 3.870 4.120 0.000 0.000 0.247 17 V C 1.827 177.763 176.094 -0.263 0.000 1.048 17 V CA 1.529 63.654 62.300 -0.291 0.000 1.049 17 V CB -0.750 30.742 31.823 -0.553 0.000 0.672 17 V HN 0.144 nan 8.190 nan 0.000 0.457 18 I N 0.900 121.378 120.570 -0.152 0.000 2.127 18 I HA -0.219 3.951 4.170 0.000 0.000 0.241 18 I C 2.672 178.717 176.117 -0.120 0.000 1.075 18 I CA 1.943 63.171 61.300 -0.120 0.000 1.334 18 I CB -1.098 36.864 38.000 -0.064 0.000 1.040 18 I HN 0.419 nan 8.210 nan 0.000 0.405 19 G N 0.533 109.270 108.800 -0.105 0.000 2.476 19 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 19 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 19 G C 1.858 176.728 174.900 -0.050 0.000 1.164 19 G CA 1.032 46.088 45.100 -0.073 0.000 0.768 19 G HN 0.522 nan 8.290 nan 0.000 0.560 20 A N 0.834 123.621 122.820 -0.054 0.000 1.883 20 A HA -0.040 4.280 4.320 0.000 0.000 0.217 20 A C 2.436 179.957 177.584 -0.106 0.000 1.186 20 A CA 1.532 53.543 52.037 -0.044 0.000 0.624 20 A CB -0.424 18.554 19.000 -0.036 0.000 0.822 20 A HN 0.401 nan 8.150 nan 0.000 0.444 21 I N -0.864 119.573 120.570 -0.223 0.000 2.163 21 I HA -0.308 3.862 4.170 0.000 0.000 0.243 21 I C 2.793 178.897 176.117 -0.021 0.000 1.085 21 I CA 1.750 62.910 61.300 -0.234 0.000 1.347 21 I CB -0.389 37.332 38.000 -0.464 0.000 1.044 21 I HN 0.327 nan 8.210 nan 0.000 0.408 22 R N 0.786 121.267 120.500 -0.031 0.000 2.090 22 R HA -0.034 4.306 4.340 0.000 0.000 0.228 22 R C 2.401 178.716 176.300 0.025 0.000 1.110 22 R CA 1.221 57.328 56.100 0.012 0.000 0.973 22 R CB -0.445 29.853 30.300 -0.002 0.000 0.869 22 R HN 0.333 nan 8.270 nan 0.000 0.440 23 A N 1.077 123.907 122.820 0.017 0.000 2.070 23 A HA -0.114 4.206 4.320 0.000 0.000 0.220 23 A C 1.805 179.420 177.584 0.051 0.000 1.159 23 A CA 1.677 53.732 52.037 0.030 0.000 0.656 23 A CB -0.433 18.585 19.000 0.030 0.000 0.800 23 A HN 0.434 nan 8.150 nan 0.000 0.453 24 T N -5.088 109.516 114.554 0.082 0.000 3.258 24 T HA 0.477 4.827 4.350 0.000 0.000 0.263 24 T C 1.048 175.838 174.700 0.151 0.000 0.983 24 T CA 0.793 62.972 62.100 0.132 0.000 0.907 24 T CB 0.017 68.995 68.868 0.183 0.000 1.096 24 T HN 1.596 nan 8.240 nan 0.000 0.556 25 G N -0.078 108.772 108.800 0.084 0.000 2.175 25 G HA2 -0.081 3.880 3.960 0.000 0.000 0.244 25 G HA3 -0.081 3.880 3.960 0.000 0.000 0.244 25 G C 0.483 175.389 174.900 0.010 0.000 0.982 25 G CA -0.270 44.850 45.100 0.033 0.000 0.641 25 G HN 1.056 nan 8.290 nan 0.000 0.527 26 G N -0.712 108.134 108.800 0.076 0.000 2.537 26 G HA2 0.672 4.632 3.960 0.000 0.000 0.297 26 G HA3 0.672 4.632 3.960 0.000 0.000 0.297 26 G C -0.478 174.514 174.900 0.153 0.000 1.310 26 G CA 0.491 45.671 45.100 0.132 0.000 1.027 26 G HN 0.662 nan 8.290 nan 0.000 0.505 27 E N -1.813 118.529 120.200 0.237 0.000 2.383 27 E HA 0.506 4.856 4.350 0.000 0.000 0.275 27 E C -1.438 175.312 176.600 0.249 0.000 0.918 27 E CA -0.625 55.880 56.400 0.176 0.000 0.764 27 E CB 2.233 32.001 29.700 0.113 0.000 1.252 27 E HN 0.272 nan 8.360 nan 0.000 0.449 28 V N 4.884 124.898 119.914 0.167 0.000 2.313 28 V HA 0.205 4.325 4.120 0.000 0.000 0.278 28 V C 0.897 177.075 176.094 0.141 0.000 1.017 28 V CA -0.146 62.266 62.300 0.187 0.000 0.823 28 V CB 0.960 32.857 31.823 0.124 0.000 1.010 28 V HN 0.698 nan 8.190 nan 0.000 0.443 29 V N 1.653 121.655 119.914 0.147 0.000 3.471 29 V HA 0.432 4.552 4.120 0.000 0.000 0.258 29 V C 0.630 176.776 176.094 0.087 0.000 1.192 29 V CA 0.743 63.102 62.300 0.099 0.000 1.116 29 V CB 0.618 32.491 31.823 0.083 0.000 0.792 29 V HN 0.677 nan 8.190 nan 0.000 0.459 30 S N 0.159 115.921 115.700 0.104 0.000 2.587 30 S HA 0.801 5.271 4.470 0.000 0.000 0.269 30 S C -1.004 173.659 174.600 0.104 0.000 1.154 30 S CA -0.444 57.809 58.200 0.087 0.000 0.824 30 S CB 1.858 65.097 63.200 0.066 0.000 1.118 30 S HN 0.730 nan 8.310 nan 0.000 0.462 31 M N 1.856 121.507 119.600 0.085 0.000 2.622 31 M HA 0.679 5.159 4.480 0.000 0.000 0.276 31 M C -1.385 174.936 176.300 0.034 0.000 1.265 31 M CA -0.864 54.482 55.300 0.078 0.000 0.850 31 M CB 2.173 34.838 32.600 0.109 0.000 1.720 31 M HN 0.560 nan 8.290 nan 0.000 0.465 32 M N 2.463 122.064 119.600 0.002 0.000 2.253 32 M HA 0.602 5.082 4.480 0.000 0.000 0.314 32 M C -1.803 174.455 176.300 -0.069 0.000 1.019 32 M CA -0.051 55.235 55.300 -0.024 0.000 0.932 32 M CB 2.071 34.658 32.600 -0.022 0.000 1.606 32 M HN 1.000 nan 8.290 nan 0.000 0.430 33 S N 1.837 117.494 115.700 -0.072 0.000 2.526 33 S HA 0.448 4.918 4.470 0.000 0.000 0.293 33 S C 0.977 175.537 174.600 -0.066 0.000 1.092 33 S CA -0.051 58.090 58.200 -0.098 0.000 0.980 33 S CB 1.514 64.639 63.200 -0.123 0.000 1.048 33 S HN 0.834 nan 8.310 nan 0.000 0.483 34 T N 0.641 115.153 114.554 -0.070 0.000 3.077 34 T HA 0.055 4.405 4.350 0.000 0.000 0.269 34 T C 0.727 175.403 174.700 -0.041 0.000 1.146 34 T CA 0.866 62.935 62.100 -0.052 0.000 1.091 34 T CB -0.281 68.554 68.868 -0.055 0.000 0.892 34 T HN 0.466 nan 8.240 nan 0.000 0.533 35 S N -0.471 115.203 115.700 -0.042 0.000 2.478 35 S HA 0.710 5.180 4.470 0.000 0.000 0.312 35 S C 1.263 175.851 174.600 -0.020 0.000 1.094 35 S CA -0.338 57.845 58.200 -0.028 0.000 1.081 35 S CB 1.297 64.482 63.200 -0.025 0.000 1.007 35 S HN 0.359 nan 8.310 nan 0.000 0.475 36 A N 4.369 127.183 122.820 -0.011 0.000 1.902 36 A HA -0.003 4.317 4.320 0.000 0.000 0.217 36 A C 1.780 179.366 177.584 0.004 0.000 1.181 36 A CA 1.732 53.767 52.037 -0.004 0.000 0.623 36 A CB -0.741 18.258 19.000 -0.002 0.000 0.818 36 A HN 0.818 nan 8.150 nan 0.000 0.443 37 E N -0.622 119.581 120.200 0.004 0.000 2.028 37 E HA -0.067 4.284 4.350 0.000 0.000 0.190 37 E C 2.253 178.866 176.600 0.021 0.000 0.984 37 E CA 0.858 57.265 56.400 0.011 0.000 0.800 37 E CB -0.295 29.410 29.700 0.008 0.000 0.758 37 E HN 0.439 nan 8.360 nan 0.000 0.448 38 R N 0.330 120.840 120.500 0.017 0.000 2.096 38 R HA -0.146 4.194 4.340 0.000 0.000 0.240 38 R C 2.290 178.615 176.300 0.043 0.000 1.139 38 R CA 1.740 57.857 56.100 0.028 0.000 0.952 38 R CB -0.865 29.434 30.300 -0.001 0.000 0.854 38 R HN 0.346 nan 8.270 nan 0.000 0.436 39 G N -0.025 108.780 108.800 0.007 0.000 2.476 39 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 39 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 39 G C 1.526 176.473 174.900 0.078 0.000 1.164 39 G CA 1.198 46.309 45.100 0.018 0.000 0.768 39 G HN 0.515 nan 8.290 nan 0.000 0.560 40 A N 0.939 123.792 122.820 0.055 0.000 1.898 40 A HA 0.330 4.650 4.320 0.000 0.000 0.216 40 A C 2.822 180.445 177.584 0.065 0.000 1.181 40 A CA 2.216 54.285 52.037 0.054 0.000 0.620 40 A CB -0.751 18.268 19.000 0.032 0.000 0.819 40 A HN 0.819 nan 8.150 nan 0.000 0.442 41 A N -1.407 121.455 122.820 0.070 0.000 1.858 41 A HA -0.123 4.197 4.320 0.000 0.000 0.216 41 A C 2.161 179.802 177.584 0.095 0.000 1.190 41 A CA 1.653 53.728 52.037 0.064 0.000 0.617 41 A CB -0.934 18.102 19.000 0.058 0.000 0.827 41 A HN 0.669 nan 8.150 nan 0.000 0.443 42 Y N 0.611 120.907 120.300 -0.008 0.000 2.165 42 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 42 Y C 2.694 178.590 175.900 -0.006 0.000 1.155 42 Y CA 1.446 59.541 58.100 -0.009 0.000 1.164 42 Y CB -0.427 38.030 38.460 -0.005 0.000 0.978 42 Y HN 0.320 nan 8.280 nan 0.000 0.513 43 A N -1.064 121.886 122.820 0.216 0.000 1.933 43 A HA -0.188 4.132 4.320 0.000 0.000 0.218 43 A C 2.231 179.831 177.584 0.026 0.000 1.175 43 A CA 2.253 54.360 52.037 0.117 0.000 0.628 43 A CB -1.250 17.814 19.000 0.106 0.000 0.814 43 A HN 0.495 nan 8.150 nan 0.000 0.444 44 T N -0.127 114.437 114.554 0.017 0.000 2.737 44 T HA -0.113 4.237 4.350 0.000 0.000 0.265 44 T C 1.741 176.413 174.700 -0.046 0.000 1.038 44 T CA 1.547 63.642 62.100 -0.009 0.000 1.144 44 T CB -0.288 68.579 68.868 -0.001 0.000 0.866 44 T HN 0.654 nan 8.240 nan 0.000 0.434 45 E N 1.204 121.360 120.200 -0.073 0.000 2.130 45 E HA -0.118 4.232 4.350 0.000 0.000 0.196 45 E C 1.280 177.779 176.600 -0.168 0.000 0.998 45 E CA 0.885 57.209 56.400 -0.126 0.000 0.806 45 E CB -0.007 29.596 29.700 -0.162 0.000 0.738 45 E HN 0.364 nan 8.360 nan 0.000 0.459 46 N N -0.882 117.703 118.700 -0.192 0.000 2.235 46 N HA 0.081 4.821 4.740 0.000 0.000 0.231 46 N C 0.164 175.612 175.510 -0.103 0.000 1.177 46 N CA 0.619 53.549 53.050 -0.200 0.000 0.874 46 N CB 1.664 39.948 38.487 -0.339 0.000 1.097 46 N HN 0.178 nan 8.380 nan 0.000 0.518 47 G N 1.685 110.445 108.800 -0.067 0.000 2.283 47 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 47 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 47 G C 0.026 174.923 174.900 -0.006 0.000 1.029 47 G CA 0.155 45.236 45.100 -0.032 0.000 0.840 47 G HN 0.370 nan 8.290 nan 0.000 0.505 48 I N 0.130 120.705 120.570 0.008 0.000 2.365 48 I HA 0.460 4.631 4.170 0.000 0.000 0.291 48 I C 1.691 177.832 176.117 0.041 0.000 1.004 48 I CA 0.052 61.377 61.300 0.041 0.000 1.311 48 I CB 1.493 39.539 38.000 0.076 0.000 1.401 48 I HN 0.051 nan 8.210 nan 0.000 0.491 49 G N 5.240 114.065 108.800 0.042 0.000 2.551 49 G HA2 -0.002 3.959 3.960 0.000 0.000 0.216 49 G HA3 -0.002 3.959 3.960 0.000 0.000 0.216 49 G C 0.576 175.498 174.900 0.035 0.000 1.137 49 G CA 0.253 45.373 45.100 0.034 0.000 0.798 49 G HN 0.519 nan 8.290 nan 0.000 0.536 50 K N 0.035 120.462 120.400 0.044 0.000 2.426 50 K HA 0.537 4.858 4.320 0.000 0.000 0.251 50 K C -1.094 175.536 176.600 0.049 0.000 0.941 50 K CA -0.589 55.722 56.287 0.040 0.000 0.808 50 K CB 2.030 34.553 32.500 0.038 0.000 1.265 50 K HN 0.166 nan 8.250 nan 0.000 0.432 51 S N 0.449 116.173 115.700 0.041 0.000 2.595 51 S HA 0.781 5.251 4.470 0.000 0.000 0.281 51 S C -0.690 173.924 174.600 0.023 0.000 1.117 51 S CA -0.764 57.460 58.200 0.039 0.000 0.873 51 S CB 1.565 64.792 63.200 0.046 0.000 1.108 51 S HN 0.478 nan 8.310 nan 0.000 0.477 52 V N -2.006 117.917 119.914 0.014 0.000 3.182 52 V HA 0.849 4.969 4.120 0.000 0.000 0.308 52 V C 0.112 176.203 176.094 -0.006 0.000 1.240 52 V CA -0.305 61.998 62.300 0.005 0.000 1.063 52 V CB 1.326 33.153 31.823 0.007 0.000 1.076 52 V HN 1.219 nan 8.190 nan 0.000 0.446 53 T N -2.316 112.233 114.554 -0.009 0.000 3.145 53 T HA 0.387 4.737 4.350 0.000 0.000 0.281 53 T C 0.429 175.118 174.700 -0.018 0.000 1.003 53 T CA 0.503 62.593 62.100 -0.017 0.000 0.901 53 T CB -0.125 68.734 68.868 -0.015 0.000 1.112 53 T HN 1.007 nan 8.240 nan 0.000 0.535 54 S N 0.482 116.174 115.700 -0.013 0.000 2.552 54 S HA 0.495 4.966 4.470 0.000 0.000 0.314 54 S C 1.188 175.780 174.600 -0.013 0.000 1.099 54 S CA -0.635 57.557 58.200 -0.013 0.000 1.070 54 S CB 1.312 64.507 63.200 -0.009 0.000 0.998 54 S HN 0.078 nan 8.310 nan 0.000 0.474 55 V N 4.931 124.835 119.914 -0.017 0.000 2.287 55 V HA -0.105 4.015 4.120 0.000 0.000 0.248 55 V C 2.337 178.425 176.094 -0.010 0.000 1.053 55 V CA 1.808 64.099 62.300 -0.015 0.000 1.027 55 V CB -0.487 31.324 31.823 -0.020 0.000 0.646 55 V HN 0.778 nan 8.190 nan 0.000 0.447 56 E N -0.206 119.988 120.200 -0.010 0.000 2.106 56 E HA -0.194 4.156 4.350 0.000 0.000 0.192 56 E C 2.190 178.786 176.600 -0.006 0.000 0.984 56 E CA 0.862 57.257 56.400 -0.009 0.000 0.806 56 E CB -0.260 29.434 29.700 -0.010 0.000 0.750 56 E HN 0.663 nan 8.360 nan 0.000 0.458 57 E N 0.443 120.641 120.200 -0.005 0.000 2.153 57 E HA -0.149 4.201 4.350 0.000 0.000 0.194 57 E C 2.135 178.737 176.600 0.004 0.000 0.988 57 E CA 0.499 56.899 56.400 -0.001 0.000 0.811 57 E CB 0.003 29.702 29.700 -0.001 0.000 0.746 57 E HN 0.136 nan 8.360 nan 0.000 0.466 58 L N -0.166 121.060 121.223 0.004 0.000 2.084 58 L HA -0.086 4.254 4.340 0.000 0.000 0.202 58 L C 2.254 179.131 176.870 0.012 0.000 1.074 58 L CA 0.636 55.484 54.840 0.014 0.000 0.757 58 L CB -0.044 42.025 42.059 0.017 0.000 0.918 58 L HN -0.111 nan 8.230 nan 0.000 0.444 59 V N 0.297 120.213 119.914 0.004 0.000 2.490 59 V HA -0.185 3.935 4.120 0.000 0.000 0.250 59 V C 2.203 178.291 176.094 -0.010 0.000 1.061 59 V CA 1.770 64.069 62.300 -0.002 0.000 1.064 59 V CB -1.126 30.694 31.823 -0.006 0.000 0.670 59 V HN 0.652 nan 8.190 nan 0.000 0.461 60 G N -0.810 107.985 108.800 -0.009 0.000 3.181 60 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 60 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 60 G C 0.302 175.198 174.900 -0.008 0.000 1.182 60 G CA -0.130 44.963 45.100 -0.012 0.000 0.791 60 G HN 0.440 nan 8.290 nan 0.000 0.537 61 D N 1.258 121.656 120.400 -0.003 0.000 2.343 61 D HA 0.114 4.754 4.640 0.000 0.000 0.255 61 D C -1.026 175.272 176.300 -0.003 0.000 1.187 61 D CA -1.938 52.063 54.000 0.002 0.000 0.875 61 D CB 2.172 42.979 40.800 0.011 0.000 1.136 61 D HN 0.072 nan 8.370 nan 0.000 0.469 62 P HA -0.074 nan 4.420 nan 0.000 0.226 62 P C 0.426 177.722 177.300 -0.005 0.000 1.153 62 P CA 0.438 63.533 63.100 -0.008 0.000 0.777 62 P CB 0.541 32.238 31.700 -0.006 0.000 0.794 63 D N -0.065 120.337 120.400 0.003 0.000 2.310 63 D HA -0.027 4.613 4.640 0.000 0.000 0.212 63 D C 0.670 176.974 176.300 0.005 0.000 0.965 63 D CA 0.595 54.601 54.000 0.009 0.000 0.879 63 D CB -0.093 40.719 40.800 0.020 0.000 0.921 63 D HN 0.103 nan 8.370 nan 0.000 0.510 64 V N 2.410 122.322 119.914 -0.002 0.000 2.406 64 V HA 0.030 4.150 4.120 0.000 0.000 0.272 64 V C 0.895 176.956 176.094 -0.055 0.000 1.043 64 V CA -0.165 62.124 62.300 -0.018 0.000 0.915 64 V CB 1.796 33.618 31.823 -0.002 0.000 0.988 64 V HN -0.052 nan 8.190 nan 0.000 0.466 65 D N 3.250 123.592 120.400 -0.096 0.000 2.262 65 D HA 0.234 4.874 4.640 0.000 0.000 0.212 65 D C 0.673 176.881 176.300 -0.154 0.000 0.964 65 D CA 0.878 54.815 54.000 -0.104 0.000 0.875 65 D CB 0.761 41.514 40.800 -0.079 0.000 0.996 65 D HN 0.612 nan 8.370 nan 0.000 0.497 66 A N 0.260 122.858 122.820 -0.371 0.000 2.469 66 A HA 0.638 4.958 4.320 0.000 0.000 0.299 66 A C -1.155 176.244 177.584 -0.308 0.000 1.098 66 A CA -0.529 51.202 52.037 -0.511 0.000 0.737 66 A CB 2.200 20.372 19.000 -1.380 0.000 1.312 66 A HN -0.089 nan 8.150 nan 0.000 0.414 67 V N 1.264 121.145 119.914 -0.055 0.000 2.623 67 V HA 0.361 4.481 4.120 0.000 0.000 0.304 67 V C -1.497 174.818 176.094 0.369 0.000 1.054 67 V CA -0.449 61.961 62.300 0.182 0.000 0.882 67 V CB 1.565 33.443 31.823 0.092 0.000 1.002 67 V HN 0.831 nan 8.190 nan 0.000 0.424 68 Y N 5.025 125.506 120.300 0.302 0.000 2.320 68 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 68 Y C -0.442 175.485 175.900 0.046 0.000 1.055 68 Y CA -1.041 57.149 58.100 0.151 0.000 1.143 68 Y CB 1.766 40.271 38.460 0.075 0.000 1.193 68 Y HN 0.361 nan 8.280 nan 0.000 0.477 69 V N 6.136 125.785 119.914 -0.442 0.000 2.326 69 V HA 0.265 4.385 4.120 0.000 0.000 0.281 69 V C -0.289 175.364 176.094 -0.736 0.000 1.015 69 V CA -0.150 61.877 62.300 -0.456 0.000 0.823 69 V CB 1.020 32.682 31.823 -0.268 0.000 1.009 69 V HN 0.855 nan 8.190 nan 0.000 0.436 70 S N 1.483 116.772 115.700 -0.685 0.000 2.558 70 S HA 0.258 4.728 4.470 0.000 0.000 0.238 70 S C 0.337 174.829 174.600 -0.179 0.000 1.183 70 S CA -0.233 57.678 58.200 -0.481 0.000 1.185 70 S CB 0.331 63.182 63.200 -0.581 0.000 1.003 70 S HN 0.722 nan 8.310 nan 0.000 0.478 71 T N 0.161 114.657 114.554 -0.098 0.000 2.852 71 T HA 0.600 4.951 4.350 0.000 0.000 0.281 71 T C 0.670 175.280 174.700 -0.150 0.000 0.993 71 T CA -0.244 61.792 62.100 -0.107 0.000 0.933 71 T CB 0.397 69.205 68.868 -0.099 0.000 1.187 71 T HN 0.507 nan 8.240 nan 0.000 0.559 72 T N -0.124 114.196 114.554 -0.391 0.000 2.813 72 T HA 0.165 4.515 4.350 0.000 0.000 0.297 72 T C 1.071 175.346 174.700 -0.710 0.000 1.036 72 T CA -0.709 60.952 62.100 -0.732 0.000 1.044 72 T CB 0.088 68.384 68.868 -0.953 0.000 0.993 72 T HN 0.499 nan 8.240 nan 0.000 0.535 73 N N 1.084 119.298 118.700 -0.811 0.000 2.381 73 N HA -0.102 4.638 4.740 0.000 0.000 0.182 73 N C 1.816 176.979 175.510 -0.578 0.000 1.025 73 N CA 0.936 53.448 53.050 -0.898 0.000 0.888 73 N CB -0.286 37.904 38.487 -0.496 0.000 0.965 73 N HN 0.875 nan 8.380 nan 0.000 0.438 74 E N 0.285 120.254 120.200 -0.385 0.000 2.482 74 E HA -0.089 4.262 4.350 0.000 0.000 0.196 74 E C 0.815 177.313 176.600 -0.170 0.000 1.047 74 E CA 0.478 56.744 56.400 -0.224 0.000 0.869 74 E CB 0.002 29.598 29.700 -0.172 0.000 0.836 74 E HN 0.164 nan 8.360 nan 0.000 0.520 75 L N 0.263 121.373 121.223 -0.188 0.000 2.609 75 L HA 0.150 4.490 4.340 0.000 0.000 0.230 75 L C 1.766 178.651 176.870 0.025 0.000 1.087 75 L CA 0.337 55.128 54.840 -0.081 0.000 0.874 75 L CB -0.651 41.355 42.059 -0.088 0.000 1.114 75 L HN 0.060 nan 8.230 nan 0.000 0.488 76 H N 0.249 119.256 119.070 -0.105 0.000 2.289 76 H HA -0.172 4.384 4.556 0.000 0.000 0.296 76 H C 2.327 177.622 175.328 -0.054 0.000 1.091 76 H CA 2.013 58.010 56.048 -0.084 0.000 1.274 76 H CB -0.101 29.614 29.762 -0.078 0.000 1.364 76 H HN 0.198 nan 8.280 nan 0.000 0.490 77 R N 1.160 121.714 120.500 0.090 0.000 2.083 77 R HA -0.149 4.192 4.340 0.000 0.000 0.237 77 R C 2.206 178.517 176.300 0.018 0.000 1.137 77 R CA 2.081 58.204 56.100 0.039 0.000 0.951 77 R CB -0.090 30.220 30.300 0.016 0.000 0.851 77 R HN 0.662 nan 8.270 nan 0.000 0.434 78 E N -0.101 120.102 120.200 0.005 0.000 2.208 78 E HA -0.201 4.149 4.350 0.000 0.000 0.193 78 E C 1.866 178.463 176.600 -0.005 0.000 0.988 78 E CA 0.886 57.283 56.400 -0.006 0.000 0.828 78 E CB -0.121 29.569 29.700 -0.017 0.000 0.763 78 E HN 0.556 nan 8.360 nan 0.000 0.478 79 Q N 0.547 120.345 119.800 -0.003 0.000 2.212 79 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 79 Q C 1.957 177.955 176.000 -0.004 0.000 0.950 79 Q CA 1.593 57.391 55.803 -0.009 0.000 0.863 79 Q CB 0.207 28.934 28.738 -0.018 0.000 0.944 79 Q HN 0.293 nan 8.270 nan 0.000 0.465 80 T N 1.322 115.878 114.554 0.003 0.000 2.770 80 T HA -0.088 4.262 4.350 0.000 0.000 0.263 80 T C 1.691 176.399 174.700 0.014 0.000 1.039 80 T CA 0.638 62.745 62.100 0.012 0.000 1.142 80 T CB -0.118 68.760 68.868 0.018 0.000 0.868 80 T HN 0.037 nan 8.240 nan 0.000 0.435 81 L N 1.379 122.608 121.223 0.009 0.000 2.079 81 L HA 0.010 4.350 4.340 0.000 0.000 0.210 81 L C 2.731 179.600 176.870 -0.001 0.000 1.081 81 L CA 1.402 56.245 54.840 0.005 0.000 0.752 81 L CB -1.455 40.605 42.059 0.002 0.000 0.896 81 L HN 0.257 nan 8.230 nan 0.000 0.433 82 A N -0.779 122.038 122.820 -0.004 0.000 1.858 82 A HA -0.158 4.162 4.320 0.000 0.000 0.216 82 A C 2.515 180.094 177.584 -0.009 0.000 1.190 82 A CA 1.925 53.957 52.037 -0.008 0.000 0.617 82 A CB -1.030 17.964 19.000 -0.010 0.000 0.827 82 A HN 0.400 nan 8.150 nan 0.000 0.443 83 A N -0.155 122.663 122.820 -0.004 0.000 1.927 83 A HA -0.199 4.121 4.320 0.000 0.000 0.220 83 A C 2.157 179.732 177.584 -0.015 0.000 1.185 83 A CA 1.896 53.930 52.037 -0.004 0.000 0.639 83 A CB -0.706 18.302 19.000 0.013 0.000 0.820 83 A HN 0.533 nan 8.150 nan 0.000 0.451 84 I N -1.583 118.983 120.570 -0.007 0.000 2.163 84 I HA -0.210 3.961 4.170 0.000 0.000 0.240 84 I C 2.652 178.753 176.117 -0.026 0.000 1.081 84 I CA 1.250 62.541 61.300 -0.016 0.000 1.353 84 I CB -0.369 37.631 38.000 0.001 0.000 1.054 84 I HN 0.310 nan 8.210 nan 0.000 0.407 85 R N 1.087 121.576 120.500 -0.018 0.000 2.174 85 R HA -0.239 4.101 4.340 0.000 0.000 0.253 85 R C 1.808 178.092 176.300 -0.026 0.000 1.165 85 R CA 1.878 57.967 56.100 -0.019 0.000 0.984 85 R CB -0.217 30.074 30.300 -0.015 0.000 0.873 85 R HN 0.428 nan 8.270 nan 0.000 0.456 86 A N -0.979 121.823 122.820 -0.030 0.000 2.275 86 A HA 0.258 4.579 4.320 0.000 0.000 0.212 86 A C 1.112 178.664 177.584 -0.053 0.000 1.201 86 A CA 0.698 52.714 52.037 -0.035 0.000 0.843 86 A CB 0.240 19.222 19.000 -0.030 0.000 0.873 86 A HN 0.482 nan 8.150 nan 0.000 0.492 87 G N -0.015 108.746 108.800 -0.065 0.000 2.147 87 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 87 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 87 G C -0.086 174.714 174.900 -0.167 0.000 1.005 87 G CA 0.406 45.445 45.100 -0.102 0.000 0.713 87 G HN 0.417 nan 8.290 nan 0.000 0.515 88 K N 0.744 121.059 120.400 -0.143 0.000 2.123 88 K HA 0.434 4.754 4.320 0.000 0.000 0.259 88 K C 0.300 176.809 176.600 -0.152 0.000 0.960 88 K CA -0.883 55.297 56.287 -0.177 0.000 0.872 88 K CB 0.851 33.299 32.500 -0.087 0.000 1.079 88 K HN 0.383 nan 8.250 nan 0.000 0.440 89 H N 0.688 119.758 119.070 0.000 0.000 2.848 89 H HA 0.123 4.679 4.556 0.000 0.000 0.341 89 H C -0.164 175.255 175.328 0.152 0.000 1.060 89 H CA -0.064 56.038 56.048 0.089 0.000 1.444 89 H CB 0.665 30.498 29.762 0.118 0.000 1.446 89 H HN 0.071 nan 8.280 nan 0.000 0.583 90 V N 5.028 125.168 119.914 0.377 0.000 2.448 90 V HA 0.056 4.177 4.120 0.000 0.000 0.295 90 V C -0.097 176.256 176.094 0.432 0.000 1.025 90 V CA -0.795 61.692 62.300 0.312 0.000 0.859 90 V CB 2.003 33.933 31.823 0.179 0.000 0.988 90 V HN 0.402 nan 8.190 nan 0.000 0.431 91 L N 6.282 127.653 121.223 0.247 0.000 2.255 91 L HA 0.524 4.864 4.340 0.000 0.000 0.289 91 L C -0.231 176.762 176.870 0.204 0.000 1.046 91 L CA 0.268 55.192 54.840 0.140 0.000 0.816 91 L CB 0.688 42.600 42.059 -0.245 0.000 1.197 91 L HN 0.827 nan 8.230 nan 0.000 0.427 92 C N 5.466 124.829 119.300 0.105 0.000 2.295 92 C HA 0.489 4.949 4.460 0.000 0.000 0.331 92 C C 0.526 175.437 174.990 -0.131 0.000 1.280 92 C CA -0.770 58.202 59.018 -0.078 0.000 1.746 92 C CB 0.232 27.901 27.740 -0.118 0.000 2.328 92 C HN 0.815 nan 8.230 nan 0.000 0.521 93 E N 3.059 123.092 120.200 -0.279 0.000 2.458 93 E HA 0.083 4.433 4.350 0.000 0.000 0.264 93 E C 0.035 176.544 176.600 -0.152 0.000 1.097 93 E CA 0.451 56.754 56.400 -0.162 0.000 0.973 93 E CB 0.556 30.169 29.700 -0.147 0.000 0.963 93 E HN 0.737 nan 8.360 nan 0.000 0.451 94 K N 2.077 122.442 120.400 -0.059 0.000 2.126 94 K HA 0.354 4.674 4.320 0.000 0.000 0.257 94 K C -2.346 174.326 176.600 0.120 0.000 1.007 94 K CA -1.704 54.546 56.287 -0.061 0.000 0.928 94 K CB -0.692 31.624 32.500 -0.306 0.000 1.013 94 K HN 0.142 nan 8.250 nan 0.000 0.473 95 P HA -0.022 nan 4.420 nan 0.000 0.268 95 P C 0.755 178.153 177.300 0.164 0.000 1.205 95 P CA -0.263 62.885 63.100 0.081 0.000 0.771 95 P CB 0.723 32.456 31.700 0.056 0.000 0.858 96 L N 1.064 122.347 121.223 0.101 0.000 2.011 96 L HA -0.272 4.068 4.340 0.000 0.000 0.225 96 L C 1.194 178.160 176.870 0.160 0.000 1.084 96 L CA 2.718 57.620 54.840 0.103 0.000 0.791 96 L CB -0.549 41.555 42.059 0.074 0.000 0.898 96 L HN 0.601 nan 8.230 nan 0.000 0.440 97 A N -2.894 119.983 122.820 0.095 0.000 2.515 97 A HA 0.508 4.828 4.320 0.000 0.000 0.299 97 A C 0.046 177.631 177.584 0.001 0.000 1.179 97 A CA -0.552 51.512 52.037 0.046 0.000 0.656 97 A CB 0.988 20.008 19.000 0.032 0.000 1.306 97 A HN 0.109 nan 8.150 nan 0.000 0.459 98 M N 0.697 120.281 119.600 -0.026 0.000 2.371 98 M HA 0.175 4.655 4.480 0.000 0.000 0.246 98 M C 0.452 176.741 176.300 -0.019 0.000 1.103 98 M CA 0.868 56.150 55.300 -0.029 0.000 1.010 98 M CB 0.060 32.630 32.600 -0.050 0.000 1.457 98 M HN 0.869 nan 8.290 nan 0.000 0.486 99 T N -3.221 111.323 114.554 -0.016 0.000 2.864 99 T HA 0.482 4.832 4.350 0.000 0.000 0.299 99 T C 0.435 175.122 174.700 -0.021 0.000 1.166 99 T CA -0.892 61.197 62.100 -0.019 0.000 1.007 99 T CB 1.839 70.694 68.868 -0.020 0.000 1.219 99 T HN 0.059 nan 8.240 nan 0.000 0.506 100 L N 0.445 121.649 121.223 -0.031 0.000 2.179 100 L HA 0.085 4.425 4.340 0.000 0.000 0.208 100 L C 2.921 179.766 176.870 -0.042 0.000 1.096 100 L CA 1.114 55.926 54.840 -0.046 0.000 0.779 100 L CB -0.279 41.740 42.059 -0.066 0.000 0.922 100 L HN 0.870 nan 8.230 nan 0.000 0.443 101 E N 0.336 120.516 120.200 -0.034 0.000 2.051 101 E HA -0.243 4.107 4.350 0.000 0.000 0.192 101 E C 1.530 178.118 176.600 -0.020 0.000 0.991 101 E CA 1.577 57.960 56.400 -0.028 0.000 0.799 101 E CB 0.175 29.861 29.700 -0.025 0.000 0.748 101 E HN 0.450 nan 8.360 nan 0.000 0.449 102 D N 0.132 120.522 120.400 -0.016 0.000 2.097 102 D HA -0.135 4.506 4.640 0.000 0.000 0.195 102 D C 1.766 178.065 176.300 -0.001 0.000 0.989 102 D CA 1.397 55.393 54.000 -0.008 0.000 0.827 102 D CB -0.373 40.423 40.800 -0.006 0.000 0.966 102 D HN 0.237 nan 8.370 nan 0.000 0.456 103 A N 0.741 123.560 122.820 -0.001 0.000 1.873 103 A HA -0.170 4.150 4.320 0.000 0.000 0.215 103 A C 2.205 179.789 177.584 0.001 0.000 1.186 103 A CA 1.569 53.611 52.037 0.008 0.000 0.616 103 A CB -0.545 18.460 19.000 0.009 0.000 0.823 103 A HN 0.055 nan 8.150 nan 0.000 0.442 104 R N -0.414 120.074 120.500 -0.019 0.000 2.113 104 R HA -0.238 4.102 4.340 0.000 0.000 0.244 104 R C 2.285 178.580 176.300 -0.008 0.000 1.142 104 R CA 2.112 58.199 56.100 -0.022 0.000 0.953 104 R CB -0.357 29.920 30.300 -0.037 0.000 0.860 104 R HN 0.805 nan 8.270 nan 0.000 0.438 105 E N 0.076 120.271 120.200 -0.007 0.000 2.058 105 E HA -0.271 4.080 4.350 0.000 0.000 0.194 105 E C 1.856 178.460 176.600 0.006 0.000 0.997 105 E CA 1.893 58.292 56.400 -0.002 0.000 0.801 105 E CB -0.051 29.647 29.700 -0.004 0.000 0.746 105 E HN 0.341 nan 8.360 nan 0.000 0.450 106 M N -0.036 119.571 119.600 0.012 0.000 2.117 106 M HA -0.147 4.333 4.480 0.000 0.000 0.262 106 M C 2.350 178.667 176.300 0.029 0.000 1.065 106 M CA 1.026 56.340 55.300 0.023 0.000 1.114 106 M CB -0.136 32.483 32.600 0.031 0.000 1.361 106 M HN 0.048 nan 8.290 nan 0.000 0.408 107 V N 0.187 120.117 119.914 0.028 0.000 2.307 107 V HA -0.204 3.916 4.120 0.000 0.000 0.245 107 V C 2.473 178.582 176.094 0.026 0.000 1.045 107 V CA 1.936 64.256 62.300 0.034 0.000 1.024 107 V CB -0.574 31.267 31.823 0.030 0.000 0.651 107 V HN 0.503 nan 8.190 nan 0.000 0.449 108 V N 0.352 120.275 119.914 0.015 0.000 2.358 108 V HA -0.171 3.950 4.120 0.000 0.000 0.246 108 V C 2.495 178.595 176.094 0.010 0.000 1.047 108 V CA 2.224 64.531 62.300 0.011 0.000 1.035 108 V CB -0.909 30.916 31.823 0.003 0.000 0.658 108 V HN 0.426 nan 8.190 nan 0.000 0.452 109 A N 0.784 123.610 122.820 0.010 0.000 1.884 109 A HA -0.187 4.133 4.320 0.000 0.000 0.219 109 A C 2.582 180.173 177.584 0.012 0.000 1.197 109 A CA 3.302 55.344 52.037 0.008 0.000 0.637 109 A CB -1.463 17.542 19.000 0.009 0.000 0.827 109 A HN 1.181 nan 8.150 nan 0.000 0.450 110 A N -0.261 122.573 122.820 0.022 0.000 1.902 110 A HA -0.166 4.154 4.320 0.000 0.000 0.217 110 A C 2.275 179.874 177.584 0.025 0.000 1.181 110 A CA 1.936 53.991 52.037 0.030 0.000 0.623 110 A CB -0.464 18.568 19.000 0.052 0.000 0.818 110 A HN 0.694 nan 8.150 nan 0.000 0.443 111 R N -0.323 120.190 120.500 0.023 0.000 2.127 111 R HA 0.003 4.344 4.340 0.000 0.000 0.217 111 R C 1.669 177.976 176.300 0.011 0.000 1.074 111 R CA 1.406 57.518 56.100 0.019 0.000 0.991 111 R CB -0.335 29.977 30.300 0.021 0.000 0.895 111 R HN 0.539 nan 8.270 nan 0.000 0.450 112 E N 0.444 120.648 120.200 0.007 0.000 2.204 112 E HA -0.106 4.244 4.350 0.000 0.000 0.194 112 E C 1.801 178.399 176.600 -0.003 0.000 0.989 112 E CA 1.066 57.467 56.400 0.002 0.000 0.824 112 E CB 0.033 29.733 29.700 0.000 0.000 0.756 112 E HN 0.537 nan 8.360 nan 0.000 0.477 113 A N 0.200 123.018 122.820 -0.004 0.000 2.066 113 A HA 0.064 4.384 4.320 0.000 0.000 0.218 113 A C 1.888 179.461 177.584 -0.018 0.000 1.157 113 A CA 1.061 53.090 52.037 -0.014 0.000 0.670 113 A CB -0.554 18.434 19.000 -0.019 0.000 0.804 113 A HN 0.355 nan 8.150 nan 0.000 0.453 114 G N -1.103 107.695 108.800 -0.003 0.000 2.176 114 G HA2 -0.114 3.846 3.960 0.000 0.000 0.252 114 G HA3 -0.114 3.846 3.960 0.000 0.000 0.252 114 G C 0.282 175.191 174.900 0.016 0.000 1.024 114 G CA 0.707 45.810 45.100 0.005 0.000 0.755 114 G HN 1.750 nan 8.290 nan 0.000 0.507 115 V N -2.762 117.162 119.914 0.018 0.000 2.769 115 V HA 0.849 4.969 4.120 0.000 0.000 0.312 115 V C 0.835 177.034 176.094 0.175 0.000 1.058 115 V CA -1.372 60.970 62.300 0.071 0.000 0.952 115 V CB 2.120 33.895 31.823 -0.080 0.000 1.019 115 V HN 0.511 nan 8.190 nan 0.000 0.445 116 V N 4.300 124.426 119.914 0.352 0.000 2.479 116 V HA 0.236 4.356 4.120 0.000 0.000 0.281 116 V C 0.042 176.213 176.094 0.130 0.000 1.031 116 V CA 0.197 62.531 62.300 0.057 0.000 1.038 116 V CB 0.748 32.363 31.823 -0.347 0.000 0.981 116 V HN 0.798 nan 8.190 nan 0.000 0.478 117 L N 6.195 127.483 121.223 0.109 0.000 2.319 117 L HA 0.875 5.215 4.340 0.000 0.000 0.281 117 L C 0.243 177.235 176.870 0.203 0.000 1.005 117 L CA 0.314 55.267 54.840 0.190 0.000 0.828 117 L CB 1.234 43.373 42.059 0.133 0.000 1.227 117 L HN 0.616 nan 8.230 nan 0.000 0.415 118 G N 2.448 111.472 108.800 0.373 0.000 2.453 118 G HA2 0.620 4.580 3.960 0.000 0.000 0.323 118 G HA3 0.620 4.580 3.960 0.000 0.000 0.323 118 G C -1.014 174.023 174.900 0.229 0.000 1.198 118 G CA -0.489 44.812 45.100 0.334 0.000 0.959 118 G HN 0.527 nan 8.290 nan 0.000 0.482 119 T N 0.558 115.207 114.554 0.157 0.000 2.867 119 T HA 0.232 4.583 4.350 0.000 0.000 0.282 119 T C 0.312 175.032 174.700 0.032 0.000 1.000 119 T CA -0.524 61.609 62.100 0.055 0.000 1.042 119 T CB 1.424 70.313 68.868 0.035 0.000 0.973 119 T HN 0.459 nan 8.240 nan 0.000 0.465 120 N N 2.110 120.799 118.700 -0.019 0.000 3.298 120 N HA 0.014 4.754 4.740 0.000 0.000 0.292 120 N C -0.604 174.944 175.510 0.063 0.000 1.271 120 N CA -0.327 52.752 53.050 0.048 0.000 1.184 120 N CB -0.294 38.263 38.487 0.116 0.000 1.452 120 N HN 0.501 nan 8.380 nan 0.000 0.534 121 H N 1.382 120.551 119.070 0.165 0.000 3.004 121 H HA 0.029 4.585 4.556 0.000 0.000 0.267 121 H C 1.041 176.384 175.328 0.026 0.000 1.165 121 H CA 0.147 56.319 56.048 0.206 0.000 1.450 121 H CB 0.382 30.211 29.762 0.112 0.000 1.488 121 H HN 0.683 nan 8.280 nan 0.000 0.478 122 H N 0.908 119.914 119.070 -0.106 0.000 2.462 122 H HA 0.006 4.563 4.556 0.000 0.000 0.292 122 H C 1.625 176.715 175.328 -0.397 0.000 1.049 122 H CA 0.301 56.103 56.048 -0.409 0.000 1.334 122 H CB 0.273 29.550 29.762 -0.807 0.000 1.404 122 H HN 0.395 nan 8.280 nan 0.000 0.544 123 L N 1.253 121.942 121.223 -0.890 0.000 2.093 123 L HA -0.114 4.226 4.340 0.000 0.000 0.208 123 L C 2.705 179.247 176.870 -0.547 0.000 1.085 123 L CA 1.444 55.803 54.840 -0.803 0.000 0.755 123 L CB -0.351 41.195 42.059 -0.855 0.000 0.904 123 L HN 0.428 nan 8.230 nan 0.000 0.435 124 R N -0.228 119.929 120.500 -0.572 0.000 2.341 124 R HA -0.103 4.237 4.340 0.000 0.000 0.213 124 R C 1.273 177.144 176.300 -0.716 0.000 1.082 124 R CA 1.140 56.742 56.100 -0.830 0.000 1.017 124 R CB -0.518 29.115 30.300 -1.112 0.000 0.860 124 R HN 0.408 nan 8.270 nan 0.000 0.473 125 N N 0.824 119.263 118.700 -0.435 0.000 2.373 125 N HA 0.069 4.809 4.740 0.000 0.000 0.181 125 N C 0.041 175.438 175.510 -0.187 0.000 1.082 125 N CA 0.587 53.462 53.050 -0.290 0.000 0.885 125 N CB 0.567 38.891 38.487 -0.273 0.000 0.977 125 N HN 0.305 nan 8.380 nan 0.000 0.462 126 A N 0.742 123.469 122.820 -0.156 0.000 2.462 126 A HA 0.461 4.781 4.320 0.000 0.000 0.243 126 A C 1.473 179.016 177.584 -0.068 0.000 1.076 126 A CA 0.137 52.115 52.037 -0.098 0.000 0.773 126 A CB 0.412 19.382 19.000 -0.050 0.000 1.010 126 A HN 0.242 nan 8.150 nan 0.000 0.493 127 A N 2.282 125.059 122.820 -0.073 0.000 2.042 127 A HA 0.017 4.337 4.320 0.000 0.000 0.222 127 A C 2.290 179.819 177.584 -0.093 0.000 1.167 127 A CA 2.595 54.597 52.037 -0.059 0.000 0.649 127 A CB -0.831 18.138 19.000 -0.051 0.000 0.809 127 A HN 1.646 nan 8.150 nan 0.000 0.457 128 A N -1.338 121.376 122.820 -0.177 0.000 1.872 128 A HA -0.125 4.195 4.320 0.000 0.000 0.214 128 A C 2.081 179.458 177.584 -0.344 0.000 1.187 128 A CA 1.473 53.334 52.037 -0.294 0.000 0.614 128 A CB -0.781 17.954 19.000 -0.442 0.000 0.826 128 A HN 0.637 nan 8.150 nan 0.000 0.442 129 H N -0.063 118.940 119.070 -0.112 0.000 2.395 129 H HA 0.003 4.559 4.556 0.000 0.000 0.299 129 H C 2.314 177.675 175.328 0.054 0.000 1.070 129 H CA 1.452 57.433 56.048 -0.112 0.000 1.356 129 H CB -0.184 29.481 29.762 -0.161 0.000 1.401 129 H HN 0.504 nan 8.280 nan 0.000 0.524 130 R N 0.719 121.352 120.500 0.221 0.000 2.073 130 R HA -0.054 4.286 4.340 0.000 0.000 0.234 130 R C 2.526 178.832 176.300 0.010 0.000 1.134 130 R CA 1.031 57.241 56.100 0.183 0.000 0.952 130 R CB -0.482 29.911 30.300 0.156 0.000 0.850 130 R HN 0.193 nan 8.270 nan 0.000 0.433 131 A N 1.901 124.706 122.820 -0.024 0.000 1.873 131 A HA -0.213 4.107 4.320 0.000 0.000 0.218 131 A C 2.325 179.869 177.584 -0.065 0.000 1.193 131 A CA 1.872 53.879 52.037 -0.051 0.000 0.629 131 A CB -0.570 18.392 19.000 -0.064 0.000 0.826 131 A HN 0.216 nan 8.150 nan 0.000 0.447 132 M N -1.479 118.074 119.600 -0.078 0.000 2.159 132 M HA -0.136 4.344 4.480 0.000 0.000 0.263 132 M C 2.398 178.640 176.300 -0.097 0.000 1.063 132 M CA 1.796 57.055 55.300 -0.069 0.000 1.110 132 M CB -0.408 32.166 32.600 -0.043 0.000 1.374 132 M HN 0.541 nan 8.290 nan 0.000 0.411 133 R N 1.053 121.460 120.500 -0.155 0.000 2.082 133 R HA -0.199 4.141 4.340 0.000 0.000 0.234 133 R C 1.482 177.668 176.300 -0.191 0.000 1.136 133 R CA 2.413 58.351 56.100 -0.269 0.000 0.935 133 R CB -0.379 29.576 30.300 -0.576 0.000 0.842 133 R HN 0.257 nan 8.270 nan 0.000 0.430 134 D N 0.408 120.721 120.400 -0.145 0.000 2.133 134 D HA -0.166 4.474 4.640 0.000 0.000 0.195 134 D C 1.737 177.991 176.300 -0.077 0.000 0.997 134 D CA 1.756 55.698 54.000 -0.096 0.000 0.840 134 D CB -0.377 40.385 40.800 -0.063 0.000 0.947 134 D HN 0.460 nan 8.370 nan 0.000 0.452 135 A N 0.112 122.891 122.820 -0.070 0.000 2.070 135 A HA -0.092 4.228 4.320 0.000 0.000 0.220 135 A C 2.278 179.828 177.584 -0.057 0.000 1.159 135 A CA 0.752 52.757 52.037 -0.054 0.000 0.656 135 A CB -0.476 18.496 19.000 -0.046 0.000 0.800 135 A HN 0.231 nan 8.150 nan 0.000 0.453 136 I N -1.142 119.383 120.570 -0.074 0.000 2.585 136 I HA -0.088 4.082 4.170 0.000 0.000 0.254 136 I C 2.808 178.882 176.117 -0.072 0.000 1.129 136 I CA 0.792 62.049 61.300 -0.072 0.000 1.455 136 I CB -0.213 37.734 38.000 -0.088 0.000 1.111 136 I HN 0.336 nan 8.210 nan 0.000 0.433 137 A N 0.667 123.437 122.820 -0.083 0.000 1.969 137 A HA -0.167 4.153 4.320 0.000 0.000 0.218 137 A C 2.005 179.558 177.584 -0.053 0.000 1.169 137 A CA 1.282 53.275 52.037 -0.073 0.000 0.635 137 A CB -0.453 18.496 19.000 -0.085 0.000 0.810 137 A HN 0.419 nan 8.150 nan 0.000 0.445 138 E N -1.365 118.805 120.200 -0.049 0.000 2.478 138 E HA 0.193 4.543 4.350 0.000 0.000 0.198 138 E C 1.111 177.692 176.600 -0.031 0.000 1.046 138 E CA 0.299 56.677 56.400 -0.037 0.000 0.870 138 E CB -0.159 29.521 29.700 -0.033 0.000 0.818 138 E HN 0.757 nan 8.360 nan 0.000 0.527 139 G N 1.645 110.424 108.800 -0.034 0.000 2.141 139 G HA2 -0.329 3.631 3.960 0.000 0.000 0.231 139 G HA3 -0.329 3.631 3.960 0.000 0.000 0.231 139 G C 0.812 175.698 174.900 -0.024 0.000 0.984 139 G CA 0.282 45.365 45.100 -0.028 0.000 0.660 139 G HN 0.226 nan 8.290 nan 0.000 0.525 140 R N -0.026 120.458 120.500 -0.027 0.000 2.235 140 R HA 0.205 4.546 4.340 0.000 0.000 0.213 140 R C 2.296 178.585 176.300 -0.018 0.000 1.059 140 R CA 1.414 57.501 56.100 -0.022 0.000 0.997 140 R CB -0.173 30.113 30.300 -0.024 0.000 0.884 140 R HN 0.806 nan 8.270 nan 0.000 0.462 141 I N -3.755 116.802 120.570 -0.022 0.000 3.927 141 I HA 0.423 4.594 4.170 0.000 0.000 0.332 141 I C 0.849 176.959 176.117 -0.013 0.000 1.485 141 I CA -0.148 61.143 61.300 -0.015 0.000 1.131 141 I CB 0.399 38.387 38.000 -0.021 0.000 1.092 141 I HN 0.111 nan 8.210 nan 0.000 0.410 142 G N 2.884 111.675 108.800 -0.015 0.000 2.596 142 G HA2 -0.382 3.578 3.960 0.000 0.000 0.304 142 G HA3 -0.382 3.578 3.960 0.000 0.000 0.304 142 G C 0.185 175.073 174.900 -0.020 0.000 1.189 142 G CA 0.657 45.748 45.100 -0.015 0.000 0.986 142 G HN 0.784 nan 8.290 nan 0.000 0.548 143 R N 1.573 122.063 120.500 -0.017 0.000 2.387 143 R HA 0.585 4.925 4.340 0.000 0.000 0.314 143 R C -2.702 173.584 176.300 -0.023 0.000 0.958 143 R CA -1.721 54.366 56.100 -0.021 0.000 0.846 143 R CB 1.658 31.949 30.300 -0.015 0.000 1.147 143 R HN 0.316 nan 8.270 nan 0.000 0.447 144 P HA 0.046 nan 4.420 nan 0.000 0.269 144 P C -0.339 176.941 177.300 -0.033 0.000 1.209 144 P CA 0.174 63.247 63.100 -0.046 0.000 0.776 144 P CB 0.742 32.392 31.700 -0.083 0.000 0.876 145 I N 0.710 121.270 120.570 -0.017 0.000 3.873 145 I HA 0.302 4.472 4.170 0.000 0.000 0.284 145 I C 0.595 176.708 176.117 -0.006 0.000 1.186 145 I CA 0.257 61.555 61.300 -0.004 0.000 1.362 145 I CB 0.269 38.276 38.000 0.013 0.000 1.432 145 I HN 0.264 nan 8.210 nan 0.000 0.454 146 A N 0.976 123.805 122.820 0.014 0.000 2.486 146 A HA 0.891 5.212 4.320 0.000 0.000 0.300 146 A C -1.211 176.364 177.584 -0.014 0.000 1.048 146 A CA -0.374 51.673 52.037 0.018 0.000 0.696 146 A CB 1.374 20.408 19.000 0.056 0.000 1.278 146 A HN 0.140 nan 8.150 nan 0.000 0.405 147 A N 1.607 124.367 122.820 -0.100 0.000 2.374 147 A HA 0.890 5.210 4.320 0.000 0.000 0.317 147 A C -0.339 177.092 177.584 -0.254 0.000 1.094 147 A CA -0.699 51.190 52.037 -0.247 0.000 0.765 147 A CB 1.193 19.972 19.000 -0.369 0.000 1.268 147 A HN 0.815 nan 8.150 nan 0.000 0.438 148 R N 0.545 120.806 120.500 -0.399 0.000 2.628 148 R HA 0.658 4.998 4.340 0.000 0.000 0.288 148 R C -1.731 174.079 176.300 -0.816 0.000 0.980 148 R CA -0.701 55.091 56.100 -0.514 0.000 0.891 148 R CB 2.481 32.556 30.300 -0.374 0.000 1.188 148 R HN 0.416 nan 8.270 nan 0.000 0.450 149 V N 3.645 123.092 119.914 -0.779 0.000 2.577 149 V HA 0.493 4.613 4.120 0.000 0.000 0.303 149 V C -1.277 174.568 176.094 -0.415 0.000 1.042 149 V CA -0.774 61.233 62.300 -0.487 0.000 0.872 149 V CB 1.597 33.351 31.823 -0.114 0.000 0.998 149 V HN 0.565 nan 8.190 nan 0.000 0.423 150 F N 3.240 123.279 119.950 0.148 0.000 2.434 150 F HA 0.505 5.032 4.527 0.000 0.000 0.355 150 F C 0.352 176.241 175.800 0.148 0.000 1.115 150 F CA -0.421 57.676 58.000 0.162 0.000 1.010 150 F CB 1.075 40.157 39.000 0.136 0.000 1.234 150 F HN 0.610 nan 8.300 nan 0.000 0.439 151 H N 1.567 120.745 119.070 0.181 0.000 2.790 151 H HA 0.629 5.185 4.556 0.000 0.000 0.232 151 H C -0.609 174.714 175.328 -0.009 0.000 1.313 151 H CA -0.356 55.756 56.048 0.107 0.000 1.011 151 H CB 0.407 30.231 29.762 0.104 0.000 2.105 151 H HN 0.677 nan 8.280 nan 0.000 0.580 152 A N 1.802 124.665 122.820 0.072 0.000 2.260 152 A HA 0.548 4.868 4.320 0.000 0.000 0.312 152 A C -0.102 177.540 177.584 0.098 0.000 1.321 152 A CA -0.321 51.673 52.037 -0.073 0.000 0.928 152 A CB -0.006 18.817 19.000 -0.294 0.000 1.158 152 A HN 0.285 nan 8.150 nan 0.000 0.542 153 V N 0.131 120.129 119.914 0.139 0.000 3.156 153 V HA 0.695 4.815 4.120 0.000 0.000 0.311 153 V C -0.783 175.434 176.094 0.205 0.000 1.208 153 V CA -1.078 61.326 62.300 0.174 0.000 1.063 153 V CB 1.401 33.349 31.823 0.210 0.000 1.098 153 V HN 0.758 nan 8.190 nan 0.000 0.452 154 Y N 1.542 121.860 120.300 0.030 0.000 2.353 154 Y HA 0.686 5.236 4.550 0.000 0.000 0.340 154 Y C -0.334 175.559 175.900 -0.011 0.000 0.972 154 Y CA -1.243 56.857 58.100 0.001 0.000 1.157 154 Y CB 1.373 39.777 38.460 -0.094 0.000 1.157 154 Y HN 0.815 nan 8.280 nan 0.000 0.495 155 L N 10.321 131.239 121.223 -0.509 0.000 2.562 155 L HA 0.287 4.628 4.340 0.000 0.000 0.271 155 L C -2.287 174.081 176.870 -0.837 0.000 1.167 155 L CA -1.475 53.001 54.840 -0.607 0.000 0.917 155 L CB -0.129 41.458 42.059 -0.786 0.000 1.187 155 L HN 0.489 nan 8.230 nan 0.000 0.482 156 P HA 0.193 nan 4.420 nan 0.000 0.272 156 P C -2.404 174.569 177.300 -0.545 0.000 1.223 156 P CA -1.531 61.246 63.100 -0.537 0.000 0.784 156 P CB 0.264 31.613 31.700 -0.585 0.000 0.923 157 P HA -0.193 nan 4.420 nan 0.000 0.215 157 P C 1.511 178.698 177.300 -0.190 0.000 1.153 157 P CA 1.658 64.630 63.100 -0.212 0.000 0.853 157 P CB -0.702 30.963 31.700 -0.058 0.000 0.788 158 H N -1.091 117.925 119.070 -0.090 0.000 2.557 158 H HA -0.000 4.556 4.556 0.000 0.000 0.287 158 H C 1.174 176.430 175.328 -0.121 0.000 1.043 158 H CA 0.717 56.718 56.048 -0.079 0.000 1.226 158 H CB -0.852 28.883 29.762 -0.045 0.000 1.361 158 H HN 0.230 nan 8.280 nan 0.000 0.592 159 L N 0.508 121.515 121.223 -0.360 0.000 2.959 159 L HA 0.134 4.474 4.340 0.000 0.000 0.259 159 L C 1.148 177.724 176.870 -0.490 0.000 1.185 159 L CA 0.046 54.663 54.840 -0.372 0.000 0.998 159 L CB 0.502 42.322 42.059 -0.398 0.000 1.337 159 L HN 0.088 nan 8.230 nan 0.000 0.555 160 Q N -0.062 119.501 119.800 -0.396 0.000 2.282 160 Q HA 0.085 4.426 4.340 0.000 0.000 0.205 160 Q C 1.550 177.367 176.000 -0.305 0.000 0.915 160 Q CA 0.161 55.730 55.803 -0.389 0.000 0.949 160 Q CB 0.493 29.053 28.738 -0.295 0.000 1.035 160 Q HN 0.530 nan 8.270 nan 0.000 0.484 161 G N 0.862 109.474 108.800 -0.313 0.000 2.948 161 G HA2 -0.164 3.796 3.960 0.000 0.000 0.174 161 G HA3 -0.164 3.796 3.960 0.000 0.000 0.174 161 G C 0.757 175.537 174.900 -0.200 0.000 1.839 161 G CA 0.214 45.205 45.100 -0.181 0.000 0.908 161 G HN 0.639 nan 8.290 nan 0.000 0.419 162 W N 0.688 121.945 121.300 -0.072 0.000 2.525 162 W HA 0.098 4.758 4.660 0.000 0.000 0.259 162 W C 1.883 178.367 176.519 -0.059 0.000 1.253 162 W CA 0.319 57.630 57.345 -0.058 0.000 1.262 162 W CB -0.542 28.888 29.460 -0.050 0.000 1.122 162 W HN 0.232 nan 8.180 nan 0.000 0.607 163 R N 0.233 120.316 120.500 -0.695 0.000 2.148 163 R HA -0.094 4.246 4.340 0.000 0.000 0.227 163 R C 1.710 177.902 176.300 -0.180 0.000 1.103 163 R CA 0.952 56.725 56.100 -0.545 0.000 0.983 163 R CB -0.244 29.491 30.300 -0.941 0.000 0.874 163 R HN 0.070 nan 8.270 nan 0.000 0.451 164 L N 0.307 121.414 121.223 -0.193 0.000 2.628 164 L HA 0.218 4.559 4.340 0.000 0.000 0.229 164 L C -0.323 176.549 176.870 0.003 0.000 1.137 164 L CA 0.887 55.681 54.840 -0.077 0.000 0.909 164 L CB -0.295 41.684 42.059 -0.134 0.000 1.137 164 L HN 0.068 nan 8.230 nan 0.000 0.470 165 E N -1.140 119.085 120.200 0.042 0.000 2.456 165 E HA 0.513 4.863 4.350 0.000 0.000 0.276 165 E C -0.591 176.067 176.600 0.098 0.000 0.981 165 E CA -1.192 55.246 56.400 0.063 0.000 0.814 165 E CB 1.130 30.863 29.700 0.055 0.000 1.382 165 E HN -0.120 nan 8.360 nan 0.000 0.459 166 R N 0.219 120.762 120.500 0.073 0.000 2.837 166 R HA -0.129 4.211 4.340 0.000 0.000 0.264 166 R C -2.049 174.297 176.300 0.077 0.000 0.906 166 R CA 0.099 56.238 56.100 0.065 0.000 0.711 166 R CB -1.081 29.257 30.300 0.063 0.000 1.701 166 R HN 0.432 nan 8.270 nan 0.000 0.514 167 P HA -0.219 nan 4.420 nan 0.000 0.217 167 P C 1.162 178.484 177.300 0.037 0.000 1.151 167 P CA 1.324 64.462 63.100 0.063 0.000 0.828 167 P CB -0.006 31.726 31.700 0.052 0.000 0.788 168 E N 0.964 121.177 120.200 0.022 0.000 2.510 168 E HA -0.092 4.258 4.350 0.000 0.000 0.202 168 E C 0.869 177.460 176.600 -0.015 0.000 1.072 168 E CA 1.115 57.517 56.400 0.003 0.000 0.883 168 E CB -0.540 29.161 29.700 0.001 0.000 0.818 168 E HN 0.222 nan 8.360 nan 0.000 0.548 169 A N -0.564 122.250 122.820 -0.011 0.000 2.630 169 A HA 0.560 4.880 4.320 0.000 0.000 0.287 169 A C 1.222 178.765 177.584 -0.068 0.000 1.040 169 A CA 0.253 52.258 52.037 -0.054 0.000 0.971 169 A CB 0.521 19.488 19.000 -0.056 0.000 1.241 169 A HN 0.430 nan 8.150 nan 0.000 0.558 170 G N -1.208 107.592 108.800 -0.001 0.000 2.192 170 G HA2 0.083 4.043 3.960 0.000 0.000 0.193 170 G HA3 0.083 4.043 3.960 0.000 0.000 0.193 170 G C 0.822 175.840 174.900 0.196 0.000 0.999 170 G CA 0.105 45.222 45.100 0.029 0.000 0.659 170 G HN 1.393 nan 8.290 nan 0.000 0.503 171 G N -0.311 108.624 108.800 0.225 0.000 2.683 171 G HA2 0.694 4.654 3.960 0.000 0.000 0.260 171 G HA3 0.694 4.654 3.960 0.000 0.000 0.260 171 G C 1.025 176.051 174.900 0.209 0.000 1.238 171 G CA 1.184 46.453 45.100 0.281 0.000 0.934 171 G HN 1.997 nan 8.290 nan 0.000 0.534 172 G N -2.648 106.285 108.800 0.221 0.000 2.733 172 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 172 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 172 G C 0.740 175.750 174.900 0.184 0.000 1.373 172 G CA 0.257 45.485 45.100 0.214 0.000 0.838 172 G HN 1.661 nan 8.290 nan 0.000 0.588 173 V N 1.426 121.325 119.914 -0.025 0.000 2.809 173 V HA 0.016 4.136 4.120 0.000 0.000 0.256 173 V C 2.571 178.554 176.094 -0.185 0.000 1.080 173 V CA 2.452 64.508 62.300 -0.406 0.000 1.102 173 V CB -0.618 30.683 31.823 -0.870 0.000 0.705 173 V HN 0.608 nan 8.190 nan 0.000 0.475 174 I N -0.719 119.813 120.570 -0.064 0.000 2.286 174 I HA -0.139 4.031 4.170 0.000 0.000 0.245 174 I C 2.135 178.231 176.117 -0.036 0.000 1.104 174 I CA 1.014 62.287 61.300 -0.045 0.000 1.397 174 I CB -0.282 37.718 38.000 0.001 0.000 1.072 174 I HN 0.286 nan 8.210 nan 0.000 0.417 175 L N 0.217 121.449 121.223 0.014 0.000 2.270 175 L HA -0.099 4.241 4.340 0.000 0.000 0.210 175 L C 1.929 178.830 176.870 0.051 0.000 1.104 175 L CA 1.661 56.521 54.840 0.034 0.000 0.804 175 L CB -0.951 41.146 42.059 0.063 0.000 0.937 175 L HN 0.184 nan 8.230 nan 0.000 0.450 176 D N -0.876 119.576 120.400 0.086 0.000 2.120 176 D HA -0.056 4.584 4.640 0.000 0.000 0.202 176 D C 2.125 178.455 176.300 0.050 0.000 0.972 176 D CA 1.339 55.426 54.000 0.144 0.000 0.837 176 D CB 0.420 41.405 40.800 0.308 0.000 0.989 176 D HN 0.298 nan 8.370 nan 0.000 0.469 177 I N -1.218 119.321 120.570 -0.051 0.000 3.673 177 I HA -0.038 4.132 4.170 0.000 0.000 0.281 177 I C 1.996 178.057 176.117 -0.093 0.000 1.182 177 I CA 0.296 61.531 61.300 -0.107 0.000 1.391 177 I CB -0.232 37.557 38.000 -0.352 0.000 1.383 177 I HN -0.164 nan 8.210 nan 0.000 0.456 178 T N 2.096 116.564 114.554 -0.144 0.000 2.714 178 T HA -0.220 4.131 4.350 0.000 0.000 0.268 178 T C 2.056 176.661 174.700 -0.160 0.000 1.036 178 T CA 1.979 63.949 62.100 -0.217 0.000 1.148 178 T CB -0.627 68.053 68.868 -0.313 0.000 0.856 178 T HN 0.380 nan 8.240 nan 0.000 0.462 179 V N 0.242 120.098 119.914 -0.096 0.000 2.324 179 V HA -0.279 3.841 4.120 0.000 0.000 0.250 179 V C 2.293 178.376 176.094 -0.020 0.000 1.060 179 V CA 1.903 64.179 62.300 -0.040 0.000 1.042 179 V CB -0.978 30.859 31.823 0.024 0.000 0.650 179 V HN 0.481 nan 8.190 nan 0.000 0.450 180 H N 0.997 120.122 119.070 0.093 0.000 2.321 180 H HA -0.076 4.481 4.556 0.000 0.000 0.300 180 H C 2.295 177.614 175.328 -0.015 0.000 1.087 180 H CA 2.137 58.230 56.048 0.075 0.000 1.319 180 H CB -0.553 29.332 29.762 0.205 0.000 1.379 180 H HN 0.507 nan 8.280 nan 0.000 0.501 181 D N 0.507 121.015 120.400 0.179 0.000 2.123 181 D HA -0.110 4.530 4.640 0.000 0.000 0.196 181 D C 2.271 178.613 176.300 0.070 0.000 0.992 181 D CA 1.302 55.386 54.000 0.140 0.000 0.833 181 D CB -0.435 40.415 40.800 0.083 0.000 0.954 181 D HN 0.345 nan 8.370 nan 0.000 0.455 182 A N 0.572 123.374 122.820 -0.031 0.000 1.877 182 A HA -0.224 4.096 4.320 0.000 0.000 0.216 182 A C 1.996 179.582 177.584 0.003 0.000 1.186 182 A CA 2.120 54.145 52.037 -0.020 0.000 0.620 182 A CB -0.690 18.271 19.000 -0.066 0.000 0.822 182 A HN 0.204 nan 8.150 nan 0.000 0.443 183 D N -1.525 118.799 120.400 -0.127 0.000 2.149 183 D HA -0.069 4.571 4.640 0.000 0.000 0.201 183 D C 1.943 178.200 176.300 -0.071 0.000 0.972 183 D CA 1.708 55.593 54.000 -0.193 0.000 0.835 183 D CB -0.024 40.393 40.800 -0.639 0.000 0.966 183 D HN 0.357 nan 8.370 nan 0.000 0.476 184 T N 0.193 114.702 114.554 -0.075 0.000 2.777 184 T HA -0.071 4.280 4.350 0.000 0.000 0.266 184 T C 2.053 176.803 174.700 0.083 0.000 1.040 184 T CA 0.665 62.689 62.100 -0.127 0.000 1.141 184 T CB -0.275 68.365 68.868 -0.380 0.000 0.868 184 T HN 0.134 nan 8.240 nan 0.000 0.444 185 L N 0.538 121.930 121.223 0.282 0.000 1.990 185 L HA -0.178 4.162 4.340 0.000 0.000 0.213 185 L C 2.968 179.946 176.870 0.181 0.000 1.072 185 L CA 1.624 56.659 54.840 0.326 0.000 0.755 185 L CB -0.532 41.747 42.059 0.366 0.000 0.889 185 L HN 0.163 nan 8.230 nan 0.000 0.432 186 R N -0.976 119.654 120.500 0.217 0.000 2.091 186 R HA -0.209 4.131 4.340 0.000 0.000 0.238 186 R C 2.292 178.635 176.300 0.072 0.000 1.136 186 R CA 1.832 58.019 56.100 0.145 0.000 0.959 186 R CB -0.514 29.791 30.300 0.008 0.000 0.856 186 R HN 0.240 nan 8.270 nan 0.000 0.437 187 F N 0.895 120.807 119.950 -0.064 0.000 2.146 187 F HA -0.148 4.379 4.527 0.000 0.000 0.298 187 F C 1.998 177.750 175.800 -0.079 0.000 1.096 187 F CA 1.146 59.094 58.000 -0.086 0.000 1.275 187 F CB -0.240 38.687 39.000 -0.121 0.000 1.008 187 F HN -0.290 nan 8.300 nan 0.000 0.480 188 V N 0.613 120.444 119.914 -0.138 0.000 2.323 188 V HA -0.239 3.882 4.120 0.000 0.000 0.244 188 V C 2.366 178.351 176.094 -0.182 0.000 1.041 188 V CA 1.694 63.870 62.300 -0.207 0.000 1.025 188 V CB -0.573 31.234 31.823 -0.027 0.000 0.656 188 V HN 0.337 nan 8.190 nan 0.000 0.451 189 L N 0.024 121.160 121.223 -0.144 0.000 2.478 189 L HA 0.066 4.407 4.340 0.000 0.000 0.223 189 L C 1.216 177.983 176.870 -0.172 0.000 1.140 189 L CA 0.563 55.278 54.840 -0.208 0.000 0.842 189 L CB -0.760 41.046 42.059 -0.422 0.000 0.953 189 L HN 0.596 nan 8.230 nan 0.000 0.452 190 N N 1.448 120.052 118.700 -0.160 0.000 2.686 190 N HA -0.228 4.512 4.740 0.000 0.000 0.261 190 N C -0.644 174.821 175.510 -0.076 0.000 1.001 190 N CA 0.502 53.476 53.050 -0.126 0.000 0.764 190 N CB -0.406 37.993 38.487 -0.147 0.000 0.898 190 N HN 0.433 nan 8.380 nan 0.000 0.544 191 D N -0.294 120.089 120.400 -0.027 0.000 2.653 191 D HA 0.364 5.004 4.640 0.000 0.000 0.258 191 D C -1.876 174.494 176.300 0.116 0.000 1.252 191 D CA -0.455 53.572 54.000 0.046 0.000 0.777 191 D CB 1.249 42.108 40.800 0.099 0.000 1.339 191 D HN 0.102 nan 8.370 nan 0.000 0.422 192 D N 1.153 121.521 120.400 -0.053 0.000 2.185 192 D HA 0.424 5.064 4.640 0.000 0.000 0.247 192 D C -2.187 173.786 176.300 -0.545 0.000 1.027 192 D CA -1.346 52.364 54.000 -0.484 0.000 0.861 192 D CB 1.657 41.933 40.800 -0.873 0.000 1.202 192 D HN 0.118 nan 8.370 nan 0.000 0.453 193 P HA 0.198 nan 4.420 nan 0.000 0.274 193 P C -0.387 176.782 177.300 -0.218 0.000 1.237 193 P CA -0.239 62.361 63.100 -0.834 0.000 0.793 193 P CB 1.021 32.292 31.700 -0.715 0.000 0.977 194 A N 1.104 123.834 122.820 -0.150 0.000 2.192 194 A HA 0.244 4.564 4.320 0.000 0.000 0.208 194 A C 0.421 178.005 177.584 0.000 0.000 1.220 194 A CA 0.549 52.578 52.037 -0.013 0.000 0.900 194 A CB -0.138 18.867 19.000 0.008 0.000 0.937 194 A HN 0.695 nan 8.150 nan 0.000 0.487 195 E N -2.473 117.714 120.200 -0.022 0.000 2.403 195 E HA 0.632 4.982 4.350 0.000 0.000 0.280 195 E C -1.063 175.553 176.600 0.026 0.000 1.101 195 E CA -0.603 55.802 56.400 0.009 0.000 0.856 195 E CB 0.722 30.433 29.700 0.018 0.000 1.303 195 E HN 0.735 nan 8.360 nan 0.000 0.441 196 A N 0.792 123.641 122.820 0.049 0.000 2.488 196 A HA 0.723 5.043 4.320 0.000 0.000 0.298 196 A C -0.712 176.917 177.584 0.075 0.000 1.044 196 A CA -0.261 51.832 52.037 0.093 0.000 0.693 196 A CB 1.640 20.714 19.000 0.124 0.000 1.272 196 A HN 1.191 nan 8.150 nan 0.000 0.402 197 V N -1.031 118.923 119.914 0.067 0.000 3.019 197 V HA 1.066 5.186 4.120 0.000 0.000 0.317 197 V C -0.040 176.071 176.094 0.029 0.000 1.094 197 V CA -0.192 62.128 62.300 0.035 0.000 1.000 197 V CB 1.319 33.143 31.823 0.002 0.000 1.060 197 V HN 2.598 nan 8.190 nan 0.000 0.443 198 A N 2.383 125.208 122.820 0.009 0.000 2.567 198 A HA 0.846 5.166 4.320 0.000 0.000 0.291 198 A C -1.521 176.054 177.584 -0.015 0.000 1.048 198 A CA -0.523 51.511 52.037 -0.006 0.000 0.661 198 A CB 1.252 20.322 19.000 0.118 0.000 1.288 198 A HN 1.167 nan 8.150 nan 0.000 0.424 199 I N 1.778 122.327 120.570 -0.035 0.000 2.534 199 I HA 0.389 4.559 4.170 0.000 0.000 0.286 199 I C 0.066 176.167 176.117 -0.027 0.000 1.094 199 I CA -0.317 60.963 61.300 -0.034 0.000 1.055 199 I CB 2.342 40.301 38.000 -0.068 0.000 1.225 199 I HN 0.811 nan 8.210 nan 0.000 0.435 200 S N 4.812 120.526 115.700 0.023 0.000 2.681 200 S HA 0.770 5.240 4.470 0.000 0.000 0.299 200 S C -0.669 174.009 174.600 0.130 0.000 1.113 200 S CA -0.611 57.631 58.200 0.070 0.000 1.013 200 S CB 1.881 65.139 63.200 0.096 0.000 1.076 200 S HN 0.836 nan 8.310 nan 0.000 0.534 201 H N -1.848 117.251 119.070 0.048 0.000 2.966 201 H HA 0.757 5.314 4.556 0.000 0.000 0.330 201 H C -1.445 173.915 175.328 0.053 0.000 1.292 201 H CA -1.127 54.949 56.048 0.047 0.000 1.127 201 H CB 1.445 31.234 29.762 0.046 0.000 1.863 201 H HN 0.587 nan 8.280 nan 0.000 0.543 202 S N 0.052 115.771 115.700 0.031 0.000 2.718 202 S HA 0.534 5.005 4.470 0.000 0.000 0.294 202 S C -0.280 174.215 174.600 -0.174 0.000 1.157 202 S CA -0.126 58.042 58.200 -0.053 0.000 1.121 202 S CB 0.449 63.657 63.200 0.015 0.000 1.015 202 S HN 0.796 nan 8.310 nan 0.000 0.479 203 A N 2.792 125.431 122.820 -0.300 0.000 2.842 203 A HA 0.627 4.947 4.320 0.000 0.000 0.298 203 A C 1.270 178.801 177.584 -0.088 0.000 1.293 203 A CA 0.062 51.939 52.037 -0.266 0.000 0.959 203 A CB -0.890 17.847 19.000 -0.440 0.000 1.119 203 A HN 1.680 nan 8.150 nan 0.000 0.564 204 G N -1.383 107.391 108.800 -0.043 0.000 2.175 204 G HA2 -0.222 3.739 3.960 0.000 0.000 0.182 204 G HA3 -0.222 3.739 3.960 0.000 0.000 0.182 204 G C 0.678 175.586 174.900 0.013 0.000 1.003 204 G CA 0.385 45.482 45.100 -0.004 0.000 0.666 204 G HN 0.325 nan 8.290 nan 0.000 0.506 205 M N 0.075 119.685 119.600 0.016 0.000 2.999 205 M HA 0.287 4.768 4.480 0.000 0.000 0.246 205 M C 1.701 178.006 176.300 0.008 0.000 1.478 205 M CA 0.837 56.144 55.300 0.012 0.000 1.243 205 M CB 0.232 32.844 32.600 0.019 0.000 1.213 205 M HN 0.285 nan 8.290 nan 0.000 0.564 206 G N 2.531 111.354 108.800 0.038 0.000 2.202 206 G HA2 0.080 4.040 3.960 0.000 0.000 0.251 206 G HA3 0.080 4.040 3.960 0.000 0.000 0.251 206 G C -0.572 174.343 174.900 0.026 0.000 1.219 206 G CA 0.038 45.166 45.100 0.047 0.000 0.943 206 G HN 0.164 nan 8.290 nan 0.000 0.465 207 K N 2.655 123.066 120.400 0.019 0.000 2.218 207 K HA 0.273 4.594 4.320 0.000 0.000 0.276 207 K C 0.913 177.527 176.600 0.025 0.000 1.022 207 K CA -0.220 56.077 56.287 0.016 0.000 0.946 207 K CB 0.782 33.288 32.500 0.010 0.000 1.000 207 K HN 0.711 nan 8.250 nan 0.000 0.468 208 E N 0.630 120.843 120.200 0.022 0.000 3.304 208 E HA -0.272 4.078 4.350 0.000 0.000 0.365 208 E C 0.718 177.336 176.600 0.029 0.000 1.512 208 E CA 1.793 58.207 56.400 0.024 0.000 1.642 208 E CB -1.512 28.202 29.700 0.023 0.000 1.738 208 E HN 0.786 nan 8.360 nan 0.000 0.483 209 G N 0.890 109.709 108.800 0.032 0.000 3.530 209 G HA2 0.413 4.373 3.960 0.000 0.000 0.269 209 G HA3 0.413 4.373 3.960 0.000 0.000 0.269 209 G C -0.128 174.800 174.900 0.047 0.000 1.314 209 G CA 0.111 45.233 45.100 0.037 0.000 1.441 209 G HN 0.135 nan 8.290 nan 0.000 0.595 210 V N 1.761 121.706 119.914 0.052 0.000 2.370 210 V HA 0.251 4.371 4.120 0.000 0.000 0.283 210 V C 0.139 176.279 176.094 0.077 0.000 1.023 210 V CA -1.217 61.124 62.300 0.068 0.000 0.857 210 V CB 1.637 33.504 31.823 0.073 0.000 0.985 210 V HN 0.589 nan 8.190 nan 0.000 0.443 211 E N 4.411 124.661 120.200 0.084 0.000 2.290 211 E HA 0.101 4.451 4.350 0.000 0.000 0.277 211 E C -0.434 176.221 176.600 0.091 0.000 1.035 211 E CA -0.315 56.139 56.400 0.089 0.000 0.873 211 E CB 1.532 31.284 29.700 0.087 0.000 1.029 211 E HN 0.784 nan 8.360 nan 0.000 0.419 212 D N 2.335 122.792 120.400 0.095 0.000 2.398 212 D HA 0.220 4.860 4.640 0.000 0.000 0.210 212 D C 0.292 176.611 176.300 0.031 0.000 1.094 212 D CA -0.188 53.869 54.000 0.094 0.000 0.839 212 D CB 0.542 41.447 40.800 0.175 0.000 0.963 212 D HN 0.455 nan 8.370 nan 0.000 0.506 213 G N -0.388 108.523 108.800 0.185 0.000 2.753 213 G HA2 0.507 4.467 3.960 0.000 0.000 0.297 213 G HA3 0.507 4.467 3.960 0.000 0.000 0.297 213 G C -1.927 173.112 174.900 0.232 0.000 1.430 213 G CA -0.748 44.520 45.100 0.279 0.000 1.040 213 G HN 0.163 nan 8.290 nan 0.000 0.530 214 V N 3.269 123.278 119.914 0.157 0.000 2.709 214 V HA 0.821 4.941 4.120 0.000 0.000 0.308 214 V C -0.628 175.571 176.094 0.175 0.000 1.062 214 V CA -0.964 61.425 62.300 0.149 0.000 0.901 214 V CB 1.905 33.848 31.823 0.199 0.000 1.003 214 V HN 0.769 nan 8.190 nan 0.000 0.425 215 M N 5.648 125.239 119.600 -0.016 0.000 2.311 215 M HA 0.816 5.296 4.480 0.000 0.000 0.325 215 M C 0.189 176.216 176.300 -0.455 0.000 1.061 215 M CA -0.196 54.972 55.300 -0.219 0.000 0.957 215 M CB 1.972 34.440 32.600 -0.220 0.000 1.646 215 M HN 0.827 nan 8.290 nan 0.000 0.434 216 G N 1.237 109.351 108.800 -1.143 0.000 2.827 216 G HA2 0.802 4.762 3.960 0.000 0.000 0.296 216 G HA3 0.802 4.762 3.960 0.000 0.000 0.296 216 G C -1.909 172.486 174.900 -0.842 0.000 1.362 216 G CA -0.611 43.961 45.100 -0.879 0.000 0.809 216 G HN 0.524 nan 8.290 nan 0.000 0.522 217 V N 0.406 120.149 119.914 -0.284 0.000 2.668 217 V HA 0.493 4.613 4.120 0.000 0.000 0.304 217 V C -0.395 175.773 176.094 0.125 0.000 1.071 217 V CA -0.547 61.708 62.300 -0.074 0.000 0.894 217 V CB 1.417 33.204 31.823 -0.059 0.000 1.008 217 V HN 0.644 nan 8.190 nan 0.000 0.425 218 L N 3.967 125.329 121.223 0.232 0.000 2.343 218 L HA 0.665 5.005 4.340 0.000 0.000 0.275 218 L C 0.299 177.276 176.870 0.177 0.000 1.056 218 L CA -0.550 54.403 54.840 0.189 0.000 0.804 218 L CB 1.306 43.477 42.059 0.187 0.000 1.203 218 L HN 0.615 nan 8.230 nan 0.000 0.440 219 R N 2.001 122.559 120.500 0.096 0.000 2.265 219 R HA 0.436 4.776 4.340 0.000 0.000 0.328 219 R C -1.096 175.269 176.300 0.108 0.000 0.969 219 R CA -0.517 55.660 56.100 0.128 0.000 0.832 219 R CB 0.731 31.074 30.300 0.072 0.000 1.139 219 R HN 0.323 nan 8.270 nan 0.000 0.457 220 F N 1.777 121.735 119.950 0.013 0.000 2.368 220 F HA 0.153 4.680 4.527 0.000 0.000 0.308 220 F C 1.890 177.691 175.800 0.001 0.000 1.198 220 F CA -0.136 57.863 58.000 -0.001 0.000 1.130 220 F CB 0.911 39.897 39.000 -0.024 0.000 1.300 220 F HN 0.551 nan 8.300 nan 0.000 0.537 221 Q N -0.105 119.797 119.800 0.170 0.000 2.364 221 Q HA -0.116 4.224 4.340 0.000 0.000 0.207 221 Q C 1.919 177.973 176.000 0.091 0.000 0.970 221 Q CA 1.357 57.215 55.803 0.093 0.000 0.888 221 Q CB -0.076 28.700 28.738 0.063 0.000 0.951 221 Q HN 0.710 nan 8.270 nan 0.000 0.469 222 S N -1.894 113.876 115.700 0.117 0.000 2.527 222 S HA 0.136 4.606 4.470 0.000 0.000 0.222 222 S C 1.471 176.104 174.600 0.055 0.000 0.985 222 S CA 0.539 58.778 58.200 0.064 0.000 0.921 222 S CB 0.547 63.769 63.200 0.037 0.000 0.772 222 S HN 0.498 nan 8.310 nan 0.000 0.529 223 G N 0.360 109.207 108.800 0.079 0.000 2.234 223 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 223 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 223 G C 0.140 175.079 174.900 0.064 0.000 0.997 223 G CA -0.118 45.020 45.100 0.062 0.000 0.623 223 G HN 0.715 nan 8.290 nan 0.000 0.514 224 V N 2.728 122.678 119.914 0.061 0.000 2.814 224 V HA 0.302 4.422 4.120 0.000 0.000 0.307 224 V C 1.150 177.304 176.094 0.101 0.000 1.089 224 V CA 1.166 63.485 62.300 0.032 0.000 1.212 224 V CB 0.636 32.416 31.823 -0.072 0.000 0.912 224 V HN 0.713 nan 8.190 nan 0.000 0.497 225 I N 2.175 122.782 120.570 0.062 0.000 2.404 225 I HA 0.890 5.060 4.170 0.000 0.000 0.293 225 I C -0.102 176.050 176.117 0.059 0.000 0.992 225 I CA -0.652 60.703 61.300 0.091 0.000 1.149 225 I CB 1.800 39.829 38.000 0.048 0.000 1.315 225 I HN 0.568 nan 8.210 nan 0.000 0.446 226 A N 6.396 129.291 122.820 0.125 0.000 2.330 226 A HA 0.599 4.919 4.320 0.000 0.000 0.313 226 A C -0.490 177.134 177.584 0.067 0.000 1.124 226 A CA -0.674 51.403 52.037 0.066 0.000 0.774 226 A CB 1.278 20.367 19.000 0.149 0.000 1.198 226 A HN 0.847 nan 8.150 nan 0.000 0.465 227 Q N 1.142 120.913 119.800 -0.048 0.000 2.226 227 Q HA 0.803 5.144 4.340 0.000 0.000 0.256 227 Q C -1.128 174.811 176.000 -0.102 0.000 0.962 227 Q CA -0.561 55.160 55.803 -0.137 0.000 0.887 227 Q CB 1.561 30.199 28.738 -0.166 0.000 1.282 227 Q HN 0.826 nan 8.270 nan 0.000 0.449 228 F N -1.826 118.092 119.950 -0.052 0.000 2.588 228 F HA 0.524 5.051 4.527 0.000 0.000 0.310 228 F C -1.347 174.499 175.800 0.078 0.000 1.082 228 F CA -1.087 56.893 58.000 -0.033 0.000 0.929 228 F CB 1.835 40.841 39.000 0.009 0.000 1.254 228 F HN 0.761 nan 8.300 nan 0.000 0.455 229 H N 2.567 121.731 119.070 0.156 0.000 2.906 229 H HA 0.371 4.928 4.556 0.000 0.000 0.324 229 H C -1.858 173.615 175.328 0.243 0.000 0.973 229 H CA -0.790 55.350 56.048 0.153 0.000 1.321 229 H CB 1.090 30.944 29.762 0.153 0.000 1.535 229 H HN 0.803 nan 8.280 nan 0.000 0.518 230 D N 3.570 124.010 120.400 0.066 0.000 2.256 230 D HA 0.597 5.237 4.640 0.000 0.000 0.246 230 D C -0.678 175.473 176.300 -0.248 0.000 1.042 230 D CA -0.384 53.545 54.000 -0.118 0.000 0.841 230 D CB 2.327 43.080 40.800 -0.078 0.000 1.223 230 D HN 0.684 nan 8.370 nan 0.000 0.470 231 A N 0.680 123.324 122.820 -0.292 0.000 2.612 231 A HA 0.540 4.860 4.320 0.000 0.000 0.293 231 A C -1.200 176.305 177.584 -0.131 0.000 1.075 231 A CA -0.626 51.291 52.037 -0.199 0.000 0.680 231 A CB 0.784 19.767 19.000 -0.027 0.000 1.279 231 A HN 0.344 nan 8.150 nan 0.000 0.411 232 F N 0.196 120.149 119.950 0.004 0.000 2.678 232 F HA 0.145 4.672 4.527 0.000 0.000 0.305 232 F C 2.147 177.952 175.800 0.008 0.000 1.090 232 F CA 1.093 59.061 58.000 -0.053 0.000 1.272 232 F CB 0.613 39.542 39.000 -0.120 0.000 1.060 232 F HN 0.603 nan 8.300 nan 0.000 0.576 233 T N -3.825 110.883 114.554 0.257 0.000 3.054 233 T HA 0.107 4.457 4.350 0.000 0.000 0.255 233 T C 0.703 175.561 174.700 0.264 0.000 1.035 233 T CA 0.235 62.501 62.100 0.277 0.000 0.941 233 T CB -0.569 68.407 68.868 0.179 0.000 1.026 233 T HN 0.071 nan 8.240 nan 0.000 0.533 234 T N 0.353 115.042 114.554 0.224 0.000 2.963 234 T HA 0.468 4.818 4.350 0.000 0.000 0.343 234 T C 0.572 175.298 174.700 0.044 0.000 1.146 234 T CA -0.980 61.210 62.100 0.149 0.000 1.016 234 T CB 1.446 70.425 68.868 0.185 0.000 1.046 234 T HN 0.208 nan 8.240 nan 0.000 0.496 235 K N 1.365 121.644 120.400 -0.202 0.000 2.296 235 K HA 0.128 4.448 4.320 0.000 0.000 0.200 235 K C -0.011 176.173 176.600 -0.694 0.000 1.048 235 K CA 0.797 56.742 56.287 -0.569 0.000 0.966 235 K CB -0.073 31.719 32.500 -1.181 0.000 0.754 235 K HN 0.544 nan 8.250 nan 0.000 0.466 236 F N 0.783 120.762 119.950 0.048 0.000 2.668 236 F HA 0.344 4.872 4.527 0.000 0.000 0.301 236 F C 0.524 176.353 175.800 0.049 0.000 1.106 236 F CA -0.962 57.061 58.000 0.039 0.000 1.289 236 F CB 0.417 39.426 39.000 0.016 0.000 1.006 236 F HN -0.148 nan 8.300 nan 0.000 0.535 237 A N 0.315 123.232 122.820 0.162 0.000 2.303 237 A HA 0.599 4.919 4.320 0.000 0.000 0.317 237 A C 0.099 177.746 177.584 0.105 0.000 1.149 237 A CA -0.458 51.659 52.037 0.133 0.000 0.822 237 A CB 0.611 19.705 19.000 0.155 0.000 1.131 237 A HN 0.296 nan 8.150 nan 0.000 0.493 238 E N 0.465 120.708 120.200 0.072 0.000 2.248 238 E HA 0.448 4.798 4.350 0.000 0.000 0.272 238 E C 0.014 176.668 176.600 0.090 0.000 1.008 238 E CA -0.517 55.925 56.400 0.069 0.000 0.856 238 E CB 1.376 31.101 29.700 0.042 0.000 1.120 238 E HN 0.766 nan 8.360 nan 0.000 0.397 239 T N -1.233 113.383 114.554 0.103 0.000 2.899 239 T HA 0.700 5.050 4.350 0.000 0.000 0.284 239 T C 0.321 175.131 174.700 0.184 0.000 1.004 239 T CA -0.467 61.717 62.100 0.140 0.000 1.043 239 T CB 1.536 70.424 68.868 0.034 0.000 1.013 239 T HN 0.597 nan 8.240 nan 0.000 0.518 240 G N -0.049 108.948 108.800 0.328 0.000 2.559 240 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 240 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 240 G C -2.238 172.932 174.900 0.450 0.000 1.424 240 G CA -0.897 44.441 45.100 0.397 0.000 0.786 240 G HN 0.848 nan 8.290 nan 0.000 0.485 241 F N 0.429 120.497 119.950 0.196 0.000 2.651 241 F HA 0.576 5.103 4.527 0.000 0.000 0.329 241 F C -1.147 174.673 175.800 0.033 0.000 1.186 241 F CA -0.579 57.468 58.000 0.079 0.000 1.046 241 F CB 1.816 40.904 39.000 0.146 0.000 1.296 241 F HN 0.514 nan 8.300 nan 0.000 0.497 242 E N 5.056 125.147 120.200 -0.182 0.000 2.314 242 E HA 0.691 5.041 4.350 0.000 0.000 0.272 242 E C -1.655 174.697 176.600 -0.414 0.000 0.884 242 E CA -1.216 55.063 56.400 -0.202 0.000 0.753 242 E CB 3.229 32.820 29.700 -0.181 0.000 1.213 242 E HN 0.298 nan 8.360 nan 0.000 0.432 243 V N 2.417 122.103 119.914 -0.381 0.000 2.531 243 V HA 0.286 4.406 4.120 0.000 0.000 0.301 243 V C -0.681 175.165 176.094 -0.413 0.000 1.034 243 V CA -0.926 61.167 62.300 -0.344 0.000 0.865 243 V CB 1.456 33.197 31.823 -0.136 0.000 0.995 243 V HN 0.650 nan 8.190 nan 0.000 0.424 244 H N 3.019 122.060 119.070 -0.047 0.000 2.476 244 H HA 0.729 5.285 4.556 0.000 0.000 0.328 244 H C 0.308 175.615 175.328 -0.035 0.000 1.073 244 H CA 0.008 56.038 56.048 -0.030 0.000 1.229 244 H CB 2.292 32.037 29.762 -0.027 0.000 1.432 244 H HN 0.872 nan 8.280 nan 0.000 0.477 245 G N 0.397 109.241 108.800 0.073 0.000 3.042 245 G HA2 0.237 4.197 3.960 0.000 0.000 0.278 245 G HA3 0.237 4.197 3.960 0.000 0.000 0.278 245 G C 0.851 175.767 174.900 0.026 0.000 1.371 245 G CA -0.285 44.831 45.100 0.027 0.000 1.009 245 G HN 0.489 nan 8.290 nan 0.000 0.523 246 T N -2.751 111.808 114.554 0.009 0.000 3.023 246 T HA 0.087 4.437 4.350 0.000 0.000 0.266 246 T C 1.129 175.833 174.700 0.007 0.000 1.093 246 T CA 1.524 63.628 62.100 0.007 0.000 1.129 246 T CB 0.119 68.987 68.868 0.000 0.000 0.899 246 T HN 0.492 nan 8.240 nan 0.000 0.491 247 E N 0.120 120.324 120.200 0.006 0.000 2.676 247 E HA 0.474 4.824 4.350 0.000 0.000 0.222 247 E C 0.439 177.043 176.600 0.008 0.000 0.968 247 E CA -0.439 55.963 56.400 0.004 0.000 1.090 247 E CB 1.361 31.060 29.700 -0.002 0.000 1.066 247 E HN 0.588 nan 8.360 nan 0.000 0.496 248 G N -0.149 108.661 108.800 0.016 0.000 2.387 248 G HA2 0.376 4.336 3.960 0.000 0.000 0.294 248 G HA3 0.376 4.336 3.960 0.000 0.000 0.294 248 G C -1.178 173.743 174.900 0.035 0.000 1.509 248 G CA -0.562 44.549 45.100 0.019 0.000 0.806 248 G HN -0.047 nan 8.290 nan 0.000 0.546 249 S N -0.790 114.936 115.700 0.042 0.000 2.542 249 S HA 0.708 5.178 4.470 0.000 0.000 0.293 249 S C -0.612 173.975 174.600 -0.021 0.000 1.089 249 S CA -0.564 57.654 58.200 0.030 0.000 0.961 249 S CB 1.568 64.879 63.200 0.184 0.000 1.062 249 S HN 0.555 nan 8.310 nan 0.000 0.483 250 L N 2.950 124.122 121.223 -0.085 0.000 2.276 250 L HA 0.536 4.876 4.340 0.000 0.000 0.286 250 L C -1.259 175.581 176.870 -0.051 0.000 1.024 250 L CA -0.478 54.332 54.840 -0.050 0.000 0.826 250 L CB 0.839 42.876 42.059 -0.036 0.000 1.211 250 L HN 0.510 nan 8.230 nan 0.000 0.422 251 I N 3.289 123.858 120.570 -0.002 0.000 2.412 251 I HA 0.313 4.483 4.170 0.000 0.000 0.279 251 I C 0.828 176.976 176.117 0.051 0.000 1.063 251 I CA 0.080 61.403 61.300 0.038 0.000 1.193 251 I CB 1.370 39.406 38.000 0.061 0.000 1.370 251 I HN 0.503 nan 8.210 nan 0.000 0.479 252 G N 5.835 114.686 108.800 0.084 0.000 2.370 252 G HA2 0.596 4.556 3.960 0.000 0.000 0.272 252 G HA3 0.596 4.556 3.960 0.000 0.000 0.272 252 G C -0.172 174.790 174.900 0.103 0.000 1.208 252 G CA -0.528 44.612 45.100 0.066 0.000 0.856 252 G HN 0.471 nan 8.290 nan 0.000 0.500 253 R N 1.499 122.031 120.500 0.053 0.000 2.532 253 R HA 0.281 4.621 4.340 0.000 0.000 0.297 253 R C 0.317 176.641 176.300 0.040 0.000 0.984 253 R CA -0.748 55.388 56.100 0.061 0.000 0.884 253 R CB 1.308 31.631 30.300 0.038 0.000 1.182 253 R HN 0.906 nan 8.270 nan 0.000 0.442 254 N N 1.600 120.333 118.700 0.055 0.000 2.747 254 N HA -0.172 4.568 4.740 0.000 0.000 0.249 254 N C 0.256 175.776 175.510 0.017 0.000 1.107 254 N CA 0.645 53.719 53.050 0.041 0.000 0.707 254 N CB -0.190 38.318 38.487 0.036 0.000 1.054 254 N HN 0.398 nan 8.380 nan 0.000 0.555 255 V N -2.769 117.154 119.914 0.016 0.000 3.621 255 V HA 0.251 4.371 4.120 0.000 0.000 0.285 255 V C 1.669 177.794 176.094 0.052 0.000 1.346 255 V CA 0.147 62.431 62.300 -0.026 0.000 1.104 255 V CB 0.513 32.239 31.823 -0.162 0.000 0.913 255 V HN 0.196 nan 8.190 nan 0.000 0.432 256 M N 2.214 121.805 119.600 -0.016 0.000 2.475 256 M HA 0.302 4.782 4.480 0.000 0.000 0.261 256 M C 0.820 177.022 176.300 -0.163 0.000 1.177 256 M CA 0.404 55.588 55.300 -0.192 0.000 0.979 256 M CB -0.455 31.829 32.600 -0.526 0.000 1.482 256 M HN 0.643 nan 8.290 nan 0.000 0.484 257 T N -2.199 112.341 114.554 -0.023 0.000 2.897 257 T HA 0.320 4.670 4.350 0.000 0.000 0.278 257 T C 0.925 175.677 174.700 0.086 0.000 0.981 257 T CA -0.475 61.672 62.100 0.077 0.000 0.973 257 T CB 1.587 70.512 68.868 0.096 0.000 1.092 257 T HN 0.337 nan 8.240 nan 0.000 0.543 258 Q N -0.096 119.784 119.800 0.133 0.000 2.436 258 Q HA 0.085 4.426 4.340 0.000 0.000 0.209 258 Q C 0.386 176.258 176.000 -0.213 0.000 0.965 258 Q CA 0.742 56.546 55.803 0.001 0.000 0.910 258 Q CB -0.002 28.676 28.738 -0.100 0.000 0.980 258 Q HN 0.515 nan 8.270 nan 0.000 0.491 259 K N 1.621 122.016 120.400 -0.009 0.000 2.087 259 K HA 0.232 4.552 4.320 0.000 0.000 0.255 259 K C -2.339 174.260 176.600 -0.001 0.000 0.988 259 K CA -1.998 54.317 56.287 0.046 0.000 0.915 259 K CB 0.712 33.346 32.500 0.224 0.000 1.043 259 K HN -0.216 nan 8.250 nan 0.000 0.457 260 P HA 0.043 nan 4.420 nan 0.000 0.214 260 P C -0.682 176.622 177.300 0.006 0.000 1.826 260 P CA -0.162 62.932 63.100 -0.009 0.000 0.977 260 P CB -0.189 31.517 31.700 0.009 0.000 1.930 261 V N -2.322 117.594 119.914 0.004 0.000 3.074 261 V HA 1.029 5.149 4.120 0.000 0.000 0.314 261 V C 0.004 176.089 176.094 -0.014 0.000 1.117 261 V CA -0.600 61.706 62.300 0.011 0.000 1.014 261 V CB 1.590 33.437 31.823 0.041 0.000 1.057 261 V HN 0.534 nan 8.190 nan 0.000 0.438 262 G N 0.877 109.670 108.800 -0.012 0.000 2.362 262 G HA2 0.495 4.455 3.960 0.000 0.000 0.656 262 G HA3 0.495 4.455 3.960 0.000 0.000 0.656 262 G C -0.568 174.313 174.900 -0.032 0.000 1.376 262 G CA -0.097 44.988 45.100 -0.024 0.000 0.971 262 G HN 2.193 nan 8.290 nan 0.000 0.636 263 T N -2.453 112.085 114.554 -0.027 0.000 2.887 263 T HA 0.759 5.109 4.350 0.000 0.000 0.288 263 T C -0.595 174.083 174.700 -0.038 0.000 1.021 263 T CA -0.710 61.373 62.100 -0.029 0.000 1.000 263 T CB 2.238 71.100 68.868 -0.010 0.000 1.034 263 T HN 1.436 nan 8.240 nan 0.000 0.467 264 V N 2.699 122.587 119.914 -0.045 0.000 2.350 264 V HA 0.439 4.560 4.120 0.000 0.000 0.285 264 V C 0.181 176.262 176.094 -0.022 0.000 1.014 264 V CA -0.699 61.577 62.300 -0.039 0.000 0.831 264 V CB 1.246 33.029 31.823 -0.066 0.000 1.000 264 V HN 1.128 nan 8.190 nan 0.000 0.433 265 T N 6.377 120.927 114.554 -0.007 0.000 2.767 265 T HA 0.447 4.797 4.350 0.000 0.000 0.288 265 T C -0.193 174.506 174.700 -0.001 0.000 0.963 265 T CA -0.214 61.885 62.100 -0.001 0.000 1.019 265 T CB 1.141 70.015 68.868 0.011 0.000 0.923 265 T HN 0.414 nan 8.240 nan 0.000 0.468 266 L N 4.282 125.503 121.223 -0.004 0.000 2.265 266 L HA 0.511 4.851 4.340 0.000 0.000 0.288 266 L C 0.214 177.088 176.870 0.006 0.000 1.058 266 L CA -0.578 54.260 54.840 -0.003 0.000 0.809 266 L CB 0.658 42.712 42.059 -0.008 0.000 1.179 266 L HN 0.555 nan 8.230 nan 0.000 0.429 267 R N 4.566 125.075 120.500 0.014 0.000 2.393 267 R HA 0.413 4.753 4.340 0.000 0.000 0.315 267 R C -0.882 175.431 176.300 0.021 0.000 0.952 267 R CA -0.443 55.670 56.100 0.022 0.000 0.842 267 R CB 1.000 31.323 30.300 0.038 0.000 1.163 267 R HN 0.867 nan 8.270 nan 0.000 0.450 268 N N 2.816 121.525 118.700 0.015 0.000 3.522 268 N HA 0.258 4.999 4.740 0.000 0.000 0.328 268 N C -0.046 175.470 175.510 0.009 0.000 1.623 268 N CA -0.216 52.842 53.050 0.012 0.000 0.812 268 N CB 0.144 38.635 38.487 0.006 0.000 2.008 268 N HN 0.298 nan 8.380 nan 0.000 0.601 269 A N -0.368 122.456 122.820 0.006 0.000 1.969 269 A HA -0.054 4.267 4.320 0.000 0.000 0.218 269 A C 1.623 179.209 177.584 0.003 0.000 1.169 269 A CA 1.307 53.346 52.037 0.004 0.000 0.635 269 A CB -0.861 18.140 19.000 0.003 0.000 0.810 269 A HN 0.702 nan 8.150 nan 0.000 0.445 270 E N -0.964 119.238 120.200 0.003 0.000 2.106 270 E HA 0.210 4.560 4.350 0.000 0.000 0.192 270 E C 1.185 177.787 176.600 0.003 0.000 0.984 270 E CA 0.621 57.022 56.400 0.002 0.000 0.806 270 E CB -0.038 29.662 29.700 0.001 0.000 0.750 270 E HN 0.640 nan 8.360 nan 0.000 0.458 271 G N 0.320 109.123 108.800 0.004 0.000 2.403 271 G HA2 -0.006 3.954 3.960 0.000 0.000 0.223 271 G HA3 -0.006 3.954 3.960 0.000 0.000 0.223 271 G C -1.589 173.316 174.900 0.007 0.000 1.287 271 G CA -0.893 44.210 45.100 0.006 0.000 0.982 271 G HN 0.050 nan 8.290 nan 0.000 0.471 272 E N -0.070 120.134 120.200 0.007 0.000 2.195 272 E HA 0.661 5.011 4.350 0.000 0.000 0.271 272 E C -0.344 176.258 176.600 0.004 0.000 0.923 272 E CA -0.429 55.976 56.400 0.007 0.000 0.790 272 E CB 2.033 31.738 29.700 0.010 0.000 1.155 272 E HN 0.754 nan 8.360 nan 0.000 0.402 273 S N 1.748 117.449 115.700 0.001 0.000 2.685 273 S HA 0.417 4.887 4.470 0.000 0.000 0.282 273 S C -0.904 173.694 174.600 -0.004 0.000 1.159 273 S CA -1.180 57.019 58.200 -0.002 0.000 0.833 273 S CB 1.620 64.818 63.200 -0.003 0.000 1.151 273 S HN 0.283 nan 8.310 nan 0.000 0.485 274 Q N 0.813 120.609 119.800 -0.006 0.000 2.271 274 Q HA 0.491 4.831 4.340 0.000 0.000 0.258 274 Q C -1.112 174.879 176.000 -0.014 0.000 0.936 274 Q CA -0.692 55.104 55.803 -0.010 0.000 0.909 274 Q CB 1.302 30.034 28.738 -0.009 0.000 1.253 274 Q HN 0.605 nan 8.270 nan 0.000 0.440 275 L N 5.526 126.737 121.223 -0.020 0.000 2.418 275 L HA 0.207 4.547 4.340 0.000 0.000 0.274 275 L C -1.868 174.987 176.870 -0.026 0.000 1.135 275 L CA -1.464 53.361 54.840 -0.025 0.000 0.870 275 L CB -0.401 41.638 42.059 -0.034 0.000 1.154 275 L HN 0.311 nan 8.230 nan 0.000 0.462 276 P HA 0.163 nan 4.420 nan 0.000 0.271 276 P C -0.862 176.424 177.300 -0.023 0.000 1.233 276 P CA -0.072 63.016 63.100 -0.019 0.000 0.764 276 P CB 0.540 32.231 31.700 -0.014 0.000 0.825 277 L N 3.326 124.533 121.223 -0.025 0.000 2.317 277 L HA 0.418 4.758 4.340 0.000 0.000 0.281 277 L C 0.100 176.957 176.870 -0.021 0.000 1.024 277 L CA -0.575 54.246 54.840 -0.031 0.000 0.810 277 L CB 1.451 43.484 42.059 -0.043 0.000 1.240 277 L HN 0.168 nan 8.230 nan 0.000 0.427 278 D N 3.641 124.029 120.400 -0.019 0.000 2.479 278 D HA 0.233 4.873 4.640 0.000 0.000 0.247 278 D C -2.095 174.198 176.300 -0.012 0.000 1.119 278 D CA -1.026 52.967 54.000 -0.011 0.000 0.922 278 D CB 0.968 41.764 40.800 -0.007 0.000 1.014 278 D HN 0.256 nan 8.370 nan 0.000 0.510 279 P HA 0.248 nan 4.420 nan 0.000 0.268 279 P C -0.828 176.473 177.300 0.002 0.000 1.282 279 P CA -0.232 62.862 63.100 -0.009 0.000 0.880 279 P CB 0.601 32.301 31.700 0.000 0.000 0.971 280 A N 3.818 126.634 122.820 -0.006 0.000 2.337 280 A HA 0.332 4.652 4.320 0.000 0.000 0.329 280 A C 0.439 178.023 177.584 0.000 0.000 1.146 280 A CA -0.850 51.190 52.037 0.006 0.000 0.800 280 A CB 0.633 19.633 19.000 -0.001 0.000 1.220 280 A HN 0.544 nan 8.150 nan 0.000 0.472 281 N N 1.353 120.079 118.700 0.043 0.000 2.223 281 N HA -0.087 4.653 4.740 0.000 0.000 0.271 281 N C 0.660 176.149 175.510 -0.035 0.000 1.315 281 N CA 0.079 53.171 53.050 0.071 0.000 0.835 281 N CB 0.149 38.740 38.487 0.173 0.000 1.066 281 N HN 0.527 nan 8.380 nan 0.000 0.486 282 L N 5.187 126.305 121.223 -0.175 0.000 2.127 282 L HA -0.169 4.172 4.340 0.000 0.000 0.211 282 L C 1.368 177.996 176.870 -0.404 0.000 1.089 282 L CA 1.564 56.192 54.840 -0.353 0.000 0.757 282 L CB -0.700 41.022 42.059 -0.562 0.000 0.899 282 L HN 0.653 nan 8.230 nan 0.000 0.434 283 Y N -0.834 119.385 120.300 -0.135 0.000 2.397 283 Y HA -0.041 4.509 4.550 0.000 0.000 0.292 283 Y C 2.397 178.232 175.900 -0.108 0.000 1.115 283 Y CA 0.495 58.520 58.100 -0.126 0.000 1.208 283 Y CB -0.305 38.096 38.460 -0.097 0.000 1.046 283 Y HN 0.221 nan 8.280 nan 0.000 0.552 284 E N -0.380 119.868 120.200 0.080 0.000 2.153 284 E HA -0.165 4.185 4.350 0.000 0.000 0.194 284 E C 1.827 178.420 176.600 -0.013 0.000 0.988 284 E CA 1.762 58.177 56.400 0.025 0.000 0.811 284 E CB -0.285 29.445 29.700 0.050 0.000 0.746 284 E HN 0.410 nan 8.360 nan 0.000 0.466 285 T N 1.054 115.585 114.554 -0.038 0.000 2.770 285 T HA -0.101 4.250 4.350 0.000 0.000 0.263 285 T C 2.088 176.755 174.700 -0.056 0.000 1.039 285 T CA 1.111 63.182 62.100 -0.048 0.000 1.142 285 T CB -0.285 68.540 68.868 -0.072 0.000 0.868 285 T HN 0.262 nan 8.240 nan 0.000 0.435 286 A N 2.018 124.782 122.820 -0.094 0.000 1.884 286 A HA -0.120 4.200 4.320 0.000 0.000 0.219 286 A C 2.264 179.817 177.584 -0.053 0.000 1.197 286 A CA 1.414 53.406 52.037 -0.075 0.000 0.637 286 A CB -0.973 17.961 19.000 -0.110 0.000 0.827 286 A HN 0.354 nan 8.150 nan 0.000 0.450 287 L N -0.982 120.161 121.223 -0.134 0.000 2.056 287 L HA -0.142 4.198 4.340 0.000 0.000 0.207 287 L C 3.057 179.804 176.870 -0.204 0.000 1.078 287 L CA 2.013 56.691 54.840 -0.271 0.000 0.749 287 L CB -1.699 40.116 42.059 -0.407 0.000 0.901 287 L HN 0.490 nan 8.230 nan 0.000 0.433 288 A N -0.196 122.607 122.820 -0.029 0.000 1.908 288 A HA -0.170 4.150 4.320 0.000 0.000 0.218 288 A C 2.504 180.147 177.584 0.098 0.000 1.181 288 A CA 1.853 53.944 52.037 0.090 0.000 0.627 288 A CB -0.581 18.460 19.000 0.068 0.000 0.818 288 A HN 0.411 nan 8.150 nan 0.000 0.445 289 A N -1.577 121.282 122.820 0.065 0.000 1.930 289 A HA -0.004 4.316 4.320 0.000 0.000 0.217 289 A C 2.041 179.689 177.584 0.107 0.000 1.175 289 A CA 1.521 53.601 52.037 0.073 0.000 0.627 289 A CB -0.638 18.390 19.000 0.047 0.000 0.815 289 A HN 0.598 nan 8.150 nan 0.000 0.443 290 F N 0.271 120.212 119.950 -0.014 0.000 2.113 290 F HA -0.131 4.396 4.527 0.000 0.000 0.297 290 F C 2.297 178.149 175.800 0.086 0.000 1.103 290 F CA 2.118 60.132 58.000 0.023 0.000 1.248 290 F CB -0.510 38.508 39.000 0.030 0.000 0.999 290 F HN 0.429 nan 8.300 nan 0.000 0.475 291 H N -1.759 117.553 119.070 0.402 0.000 2.390 291 H HA -0.184 4.372 4.556 0.000 0.000 0.298 291 H C 2.546 177.923 175.328 0.082 0.000 1.106 291 H CA 1.171 57.364 56.048 0.243 0.000 1.297 291 H CB -0.271 29.629 29.762 0.230 0.000 1.375 291 H HN 0.206 nan 8.280 nan 0.000 0.509 292 S N -0.175 115.636 115.700 0.185 0.000 2.368 292 S HA -0.123 4.347 4.470 0.000 0.000 0.224 292 S C 2.375 177.023 174.600 0.080 0.000 1.029 292 S CA 0.754 59.023 58.200 0.114 0.000 0.988 292 S CB -0.201 63.052 63.200 0.088 0.000 0.838 292 S HN 0.548 nan 8.310 nan 0.000 0.462 293 A N 0.669 123.471 122.820 -0.030 0.000 2.067 293 A HA 0.056 4.376 4.320 0.000 0.000 0.219 293 A C 1.935 179.394 177.584 -0.209 0.000 1.158 293 A CA 0.864 52.820 52.037 -0.136 0.000 0.661 293 A CB -0.513 18.328 19.000 -0.265 0.000 0.801 293 A HN 0.545 nan 8.150 nan 0.000 0.452 294 I N -0.971 119.464 120.570 -0.225 0.000 2.500 294 I HA -0.130 4.040 4.170 0.000 0.000 0.252 294 I C 1.552 177.622 176.117 -0.078 0.000 1.142 294 I CA 1.036 62.151 61.300 -0.309 0.000 1.451 294 I CB -0.068 37.778 38.000 -0.257 0.000 1.093 294 I HN 0.302 nan 8.210 nan 0.000 0.430 295 E N 0.144 120.364 120.200 0.034 0.000 2.419 295 E HA 0.182 4.532 4.350 0.000 0.000 0.190 295 E C 1.144 177.843 176.600 0.164 0.000 1.040 295 E CA 0.457 56.929 56.400 0.119 0.000 0.900 295 E CB 0.505 30.301 29.700 0.160 0.000 1.054 295 E HN 0.504 nan 8.360 nan 0.000 0.462 296 G N 0.919 109.739 108.800 0.033 0.000 2.397 296 G HA2 -0.254 3.706 3.960 0.000 0.000 0.211 296 G HA3 -0.254 3.706 3.960 0.000 0.000 0.211 296 G C -0.030 174.769 174.900 -0.168 0.000 1.077 296 G CA -0.446 44.580 45.100 -0.124 0.000 0.649 296 G HN 0.397 nan 8.290 nan 0.000 0.511 297 H N 1.907 120.966 119.070 -0.018 0.000 3.014 297 H HA 0.537 5.093 4.556 0.000 0.000 0.266 297 H C 1.022 176.341 175.328 -0.014 0.000 1.455 297 H CA 1.287 57.330 56.048 -0.008 0.000 1.402 297 H CB 0.176 29.941 29.762 0.004 0.000 1.626 297 H HN 1.489 nan 8.280 nan 0.000 0.520 298 G N 1.635 110.457 108.800 0.037 0.000 2.500 298 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 298 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 298 G C -0.875 174.018 174.900 -0.012 0.000 1.283 298 G CA -1.008 44.105 45.100 0.023 0.000 0.960 298 G HN 0.535 nan 8.290 nan 0.000 0.528 299 Q N 0.442 120.239 119.800 -0.006 0.000 2.333 299 Q HA 0.659 4.999 4.340 0.000 0.000 0.266 299 Q C -2.226 173.755 176.000 -0.031 0.000 1.053 299 Q CA -1.645 54.139 55.803 -0.031 0.000 0.890 299 Q CB 1.867 30.606 28.738 0.002 0.000 1.337 299 Q HN 0.563 nan 8.270 nan 0.000 0.474 300 P HA 0.044 nan 4.420 nan 0.000 0.273 300 P C -0.215 177.115 177.300 0.051 0.000 1.250 300 P CA -0.048 63.065 63.100 0.023 0.000 0.793 300 P CB 0.674 32.433 31.700 0.099 0.000 1.011 301 S N -0.182 115.547 115.700 0.049 0.000 2.370 301 S HA -0.008 4.462 4.470 0.000 0.000 0.226 301 S C 1.063 175.661 174.600 -0.003 0.000 1.033 301 S CA 1.362 59.554 58.200 -0.014 0.000 1.011 301 S CB -0.478 62.669 63.200 -0.088 0.000 0.852 301 S HN 0.783 nan 8.310 nan 0.000 0.457 302 A N 2.037 124.891 122.820 0.057 0.000 2.319 302 A HA 0.613 4.933 4.320 0.000 0.000 0.310 302 A C 0.275 177.946 177.584 0.146 0.000 1.152 302 A CA -0.819 51.283 52.037 0.109 0.000 0.783 302 A CB 0.880 19.983 19.000 0.171 0.000 1.184 302 A HN 0.283 nan 8.150 nan 0.000 0.474 303 T N -0.145 114.494 114.554 0.142 0.000 2.824 303 T HA 0.505 4.855 4.350 0.000 0.000 0.277 303 T C 1.518 176.309 174.700 0.151 0.000 0.975 303 T CA 0.120 62.300 62.100 0.133 0.000 0.966 303 T CB 1.057 69.993 68.868 0.113 0.000 1.054 303 T HN 1.015 nan 8.240 nan 0.000 0.533 304 G N 0.075 108.953 108.800 0.130 0.000 2.469 304 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 304 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 304 G C 1.242 176.218 174.900 0.127 0.000 1.150 304 G CA 0.895 46.066 45.100 0.119 0.000 0.763 304 G HN 0.817 nan 8.290 nan 0.000 0.561 305 E N 0.829 121.110 120.200 0.134 0.000 2.110 305 E HA -0.068 4.282 4.350 0.000 0.000 0.193 305 E C 2.218 178.981 176.600 0.272 0.000 0.988 305 E CA 1.194 57.692 56.400 0.164 0.000 0.804 305 E CB -0.109 29.695 29.700 0.174 0.000 0.745 305 E HN 0.321 nan 8.360 nan 0.000 0.458 306 D N -0.120 120.440 120.400 0.267 0.000 2.133 306 D HA -0.144 4.496 4.640 0.000 0.000 0.195 306 D C 2.046 178.535 176.300 0.315 0.000 0.997 306 D CA 1.533 55.709 54.000 0.293 0.000 0.840 306 D CB -0.629 40.308 40.800 0.228 0.000 0.947 306 D HN 0.343 nan 8.370 nan 0.000 0.452 307 G N 0.618 109.580 108.800 0.271 0.000 2.432 307 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 307 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 307 G C 1.869 176.877 174.900 0.180 0.000 1.135 307 G CA 0.563 45.810 45.100 0.245 0.000 0.767 307 G HN 0.244 nan 8.290 nan 0.000 0.550 308 V N -0.795 119.196 119.914 0.128 0.000 2.453 308 V HA -0.082 4.038 4.120 0.000 0.000 0.247 308 V C 2.351 178.440 176.094 -0.008 0.000 1.048 308 V CA 1.294 63.603 62.300 0.015 0.000 1.049 308 V CB -0.514 31.268 31.823 -0.068 0.000 0.672 308 V HN 0.567 nan 8.190 nan 0.000 0.457 309 W N 0.970 122.294 121.300 0.039 0.000 2.358 309 W HA -0.211 4.449 4.660 0.000 0.000 0.303 309 W C 2.985 179.501 176.519 -0.005 0.000 1.208 309 W CA 1.827 59.179 57.345 0.011 0.000 1.274 309 W CB -0.381 29.086 29.460 0.012 0.000 1.138 309 W HN 0.359 nan 8.180 nan 0.000 0.515 310 S N -0.099 115.760 115.700 0.264 0.000 2.383 310 S HA -0.186 4.285 4.470 0.000 0.000 0.227 310 S C 1.858 176.517 174.600 0.098 0.000 1.026 310 S CA 1.098 59.384 58.200 0.142 0.000 0.981 310 S CB -0.919 62.352 63.200 0.118 0.000 0.818 310 S HN 0.318 nan 8.310 nan 0.000 0.472 311 L N 1.427 122.711 121.223 0.101 0.000 2.027 311 L HA -0.050 4.291 4.340 0.000 0.000 0.206 311 L C 2.989 179.868 176.870 0.015 0.000 1.074 311 L CA 1.560 56.429 54.840 0.048 0.000 0.745 311 L CB -1.166 40.918 42.059 0.041 0.000 0.898 311 L HN 0.461 nan 8.230 nan 0.000 0.433 312 A N -0.251 122.567 122.820 -0.003 0.000 1.896 312 A HA -0.306 4.014 4.320 0.000 0.000 0.220 312 A C 2.207 179.790 177.584 -0.001 0.000 1.206 312 A CA 2.888 54.899 52.037 -0.043 0.000 0.647 312 A CB -1.273 17.645 19.000 -0.138 0.000 0.828 312 A HN 0.529 nan 8.150 nan 0.000 0.455 313 T N -0.375 114.205 114.554 0.043 0.000 2.652 313 T HA -0.055 4.295 4.350 0.000 0.000 0.267 313 T C 2.000 176.683 174.700 -0.028 0.000 1.039 313 T CA 1.628 63.736 62.100 0.014 0.000 1.153 313 T CB -0.898 67.975 68.868 0.008 0.000 0.863 313 T HN 0.644 nan 8.240 nan 0.000 0.428 314 G N 1.019 109.798 108.800 -0.035 0.000 2.450 314 G HA2 -0.122 3.839 3.960 0.000 0.000 0.220 314 G HA3 -0.122 3.839 3.960 0.000 0.000 0.220 314 G C 1.465 176.356 174.900 -0.015 0.000 1.130 314 G CA 0.423 45.495 45.100 -0.047 0.000 0.760 314 G HN 0.435 nan 8.290 nan 0.000 0.557 315 L N 0.151 121.370 121.223 -0.006 0.000 2.270 315 L HA 0.131 4.471 4.340 0.000 0.000 0.210 315 L C 3.279 180.152 176.870 0.005 0.000 1.104 315 L CA 0.660 55.499 54.840 -0.001 0.000 0.804 315 L CB -0.236 41.818 42.059 -0.009 0.000 0.937 315 L HN 0.321 nan 8.230 nan 0.000 0.450 316 A N -0.194 122.629 122.820 0.005 0.000 1.930 316 A HA -0.127 4.193 4.320 0.000 0.000 0.217 316 A C 2.240 179.848 177.584 0.040 0.000 1.175 316 A CA 1.436 53.484 52.037 0.018 0.000 0.627 316 A CB -0.548 18.463 19.000 0.018 0.000 0.815 316 A HN 0.201 nan 8.150 nan 0.000 0.443 317 V N -0.329 119.612 119.914 0.044 0.000 2.453 317 V HA -0.183 3.937 4.120 0.000 0.000 0.247 317 V C 2.553 178.694 176.094 0.079 0.000 1.048 317 V CA 1.725 64.081 62.300 0.092 0.000 1.049 317 V CB -0.652 31.224 31.823 0.088 0.000 0.672 317 V HN 0.373 nan 8.190 nan 0.000 0.457 318 V N 0.137 120.080 119.914 0.048 0.000 2.287 318 V HA -0.330 3.790 4.120 0.000 0.000 0.248 318 V C 2.398 178.516 176.094 0.040 0.000 1.053 318 V CA 2.489 64.814 62.300 0.043 0.000 1.027 318 V CB -0.732 31.109 31.823 0.030 0.000 0.646 318 V HN 0.528 nan 8.190 nan 0.000 0.447 319 K N 0.249 120.669 120.400 0.032 0.000 2.002 319 K HA -0.181 4.139 4.320 0.000 0.000 0.209 319 K C 2.270 178.889 176.600 0.032 0.000 1.048 319 K CA 1.613 57.916 56.287 0.027 0.000 0.930 319 K CB -0.474 32.037 32.500 0.018 0.000 0.714 319 K HN 0.410 nan 8.250 nan 0.000 0.438 320 A N 0.820 123.665 122.820 0.041 0.000 1.917 320 A HA -0.174 4.146 4.320 0.000 0.000 0.219 320 A C 2.271 179.879 177.584 0.040 0.000 1.182 320 A CA 2.153 54.215 52.037 0.042 0.000 0.633 320 A CB -0.840 18.194 19.000 0.057 0.000 0.819 320 A HN 0.503 nan 8.150 nan 0.000 0.448 321 A N -0.875 121.976 122.820 0.051 0.000 2.016 321 A HA 0.365 4.685 4.320 0.000 0.000 0.217 321 A C 2.353 179.960 177.584 0.039 0.000 1.162 321 A CA 1.607 53.672 52.037 0.048 0.000 0.662 321 A CB -0.635 18.404 19.000 0.065 0.000 0.812 321 A HN 0.890 nan 8.150 nan 0.000 0.450 322 A N -0.219 122.623 122.820 0.036 0.000 1.843 322 A HA -0.005 4.315 4.320 0.000 0.000 0.213 322 A C 2.410 180.009 177.584 0.024 0.000 1.202 322 A CA 2.139 54.195 52.037 0.031 0.000 0.607 322 A CB -1.258 17.759 19.000 0.028 0.000 0.847 322 A HN 0.707 nan 8.150 nan 0.000 0.445 323 T N -3.566 111.001 114.554 0.022 0.000 3.035 323 T HA 0.310 4.660 4.350 0.000 0.000 0.268 323 T C 1.443 176.151 174.700 0.015 0.000 1.109 323 T CA 1.272 63.382 62.100 0.017 0.000 1.119 323 T CB -0.437 68.440 68.868 0.015 0.000 0.900 323 T HN 1.807 nan 8.240 nan 0.000 0.503 324 G N 0.923 109.733 108.800 0.016 0.000 2.179 324 G HA2 -0.210 3.750 3.960 0.000 0.000 0.257 324 G HA3 -0.210 3.750 3.960 0.000 0.000 0.257 324 G C -0.266 174.640 174.900 0.010 0.000 1.010 324 G CA 0.246 45.353 45.100 0.012 0.000 0.736 324 G HN 0.716 nan 8.290 nan 0.000 0.513 325 Q N -0.825 118.983 119.800 0.014 0.000 2.331 325 Q HA 0.655 4.996 4.340 0.000 0.000 0.272 325 Q C 0.253 176.263 176.000 0.016 0.000 1.062 325 Q CA -0.320 55.491 55.803 0.012 0.000 0.806 325 Q CB 2.243 30.988 28.738 0.011 0.000 1.312 325 Q HN 0.847 nan 8.270 nan 0.000 0.431 326 A N 1.396 124.225 122.820 0.015 0.000 2.547 326 A HA 0.458 4.778 4.320 0.000 0.000 0.233 326 A C -0.304 177.292 177.584 0.020 0.000 1.067 326 A CA 0.601 52.650 52.037 0.020 0.000 0.763 326 A CB 0.130 19.140 19.000 0.017 0.000 1.007 326 A HN 0.684 nan 8.150 nan 0.000 0.506 327 A N 2.226 125.060 122.820 0.024 0.000 2.385 327 A HA 0.559 4.879 4.320 0.000 0.000 0.290 327 A C -0.155 177.439 177.584 0.017 0.000 1.094 327 A CA -0.552 51.497 52.037 0.019 0.000 0.729 327 A CB 0.587 19.601 19.000 0.023 0.000 1.194 327 A HN 0.874 nan 8.150 nan 0.000 0.442 328 E N 1.013 121.219 120.200 0.010 0.000 2.422 328 E HA 0.222 4.572 4.350 0.000 0.000 0.260 328 E C -0.829 175.774 176.600 0.004 0.000 1.108 328 E CA 0.292 56.698 56.400 0.009 0.000 0.943 328 E CB 0.862 30.565 29.700 0.006 0.000 0.961 328 E HN 0.568 nan 8.360 nan 0.000 0.443 329 I N 2.801 123.380 120.570 0.014 0.000 2.359 329 I HA 0.105 4.275 4.170 0.000 0.000 0.284 329 I C -0.278 175.817 176.117 -0.037 0.000 1.018 329 I CA -0.051 61.255 61.300 0.009 0.000 1.173 329 I CB 0.821 38.871 38.000 0.083 0.000 1.326 329 I HN 0.185 nan 8.210 nan 0.000 0.462 330 E N 4.420 124.553 120.200 -0.111 0.000 2.185 330 E HA 0.206 4.557 4.350 0.000 0.000 0.261 330 E C 0.338 176.765 176.600 -0.289 0.000 0.879 330 E CA -0.288 56.005 56.400 -0.178 0.000 0.756 330 E CB 2.239 31.878 29.700 -0.103 0.000 1.152 330 E HN 0.457 nan 8.360 nan 0.000 0.416 331 T N 1.801 116.049 114.554 -0.509 0.000 2.674 331 T HA -0.076 4.274 4.350 0.000 0.000 0.265 331 T C 1.250 175.767 174.700 -0.305 0.000 1.039 331 T CA 1.902 63.660 62.100 -0.570 0.000 1.150 331 T CB -0.223 68.080 68.868 -0.942 0.000 0.864 331 T HN 0.912 nan 8.240 nan 0.000 0.427 332 G N 0.499 109.161 108.800 -0.229 0.000 2.143 332 G HA2 -0.176 3.784 3.960 0.000 0.000 0.248 332 G HA3 -0.176 3.784 3.960 0.000 0.000 0.248 332 G C -0.001 174.830 174.900 -0.116 0.000 0.991 332 G CA 0.157 45.176 45.100 -0.136 0.000 0.689 332 G HN 0.425 nan 8.290 nan 0.000 0.522 333 L N 0.000 121.138 121.223 -0.141 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 333 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502