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 1xd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCNP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.501 177.584 -0.138 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 M N 0.902 120.425 119.600 -0.128 0.000 2.226 2 M HA 0.125 4.671 4.480 0.111 0.000 0.352 2 M C -0.242 175.966 176.300 -0.154 0.000 1.226 2 M CA 0.984 56.190 55.300 -0.156 0.000 0.943 2 M CB 0.029 32.594 32.600 -0.058 0.000 1.805 2 M HN 0.490 nan 8.290 nan 0.000 0.465 3 R N 3.889 124.254 120.500 -0.225 0.000 2.437 3 R HA 0.303 4.709 4.340 0.111 0.000 0.310 3 R C -1.092 175.230 176.300 0.037 0.000 0.955 3 R CA -0.642 55.403 56.100 -0.092 0.000 0.851 3 R CB 1.559 31.785 30.300 -0.124 0.000 1.161 3 R HN 0.634 nan 8.270 nan 0.000 0.446 4 Q N 2.623 122.451 119.800 0.048 0.000 2.421 4 Q HA 0.246 4.652 4.340 0.111 0.000 0.242 4 Q C -0.750 175.294 176.000 0.074 0.000 1.024 4 Q CA -0.199 55.655 55.803 0.085 0.000 0.891 4 Q CB 1.311 30.116 28.738 0.113 0.000 1.222 4 Q HN 0.535 nan 8.270 nan 0.000 0.483 5 C N 1.870 121.138 119.300 -0.053 0.000 2.391 5 C HA 0.901 5.427 4.460 0.111 0.000 0.339 5 C C -0.021 175.006 174.990 0.061 0.000 1.205 5 C CA -0.312 58.621 59.018 -0.142 0.000 1.937 5 C CB 1.217 28.523 27.740 -0.723 0.000 2.341 5 C HN 0.846 nan 8.230 nan 0.000 0.516 6 A N 3.025 126.003 122.820 0.264 0.000 2.455 6 A HA 0.818 5.205 4.320 0.111 0.000 0.300 6 A C -1.183 176.697 177.584 0.494 0.000 1.040 6 A CA -0.336 51.965 52.037 0.440 0.000 0.697 6 A CB 0.709 19.980 19.000 0.450 0.000 1.265 6 A HN 0.778 nan 8.150 nan 0.000 0.407 7 I N 2.603 123.448 120.570 0.459 0.000 2.330 7 I HA 0.376 4.613 4.170 0.111 0.000 0.289 7 I C -0.990 175.277 176.117 0.250 0.000 1.001 7 I CA -0.288 61.249 61.300 0.396 0.000 1.193 7 I CB 0.893 39.081 38.000 0.314 0.000 1.345 7 I HN 0.673 nan 8.210 nan 0.000 0.461 8 Y N 3.922 124.313 120.300 0.153 0.000 2.568 8 Y HA 0.860 5.545 4.550 0.224 0.000 0.327 8 Y C 0.764 176.710 175.900 0.076 0.000 1.163 8 Y CA -0.599 57.561 58.100 0.100 0.000 1.219 8 Y CB 2.131 40.635 38.460 0.073 0.000 1.308 8 Y HN 0.575 nan 8.280 nan 0.000 0.503 9 G N 1.213 110.147 108.800 0.223 0.000 2.358 9 G HA2 0.113 4.140 3.960 0.111 0.000 0.303 9 G HA3 0.113 4.140 3.960 0.111 0.000 0.303 9 G C -1.835 173.105 174.900 0.067 0.000 1.537 9 G CA -1.224 43.953 45.100 0.127 0.000 0.928 9 G HN 0.461 nan 8.290 nan 0.000 0.656 10 K N 0.063 120.493 120.400 0.051 0.000 2.440 10 K HA 0.391 4.778 4.320 0.111 0.000 0.270 10 K C 1.080 177.679 176.600 -0.002 0.000 0.980 10 K CA 0.428 56.728 56.287 0.021 0.000 0.953 10 K CB 0.301 32.822 32.500 0.033 0.000 0.925 10 K HN 0.912 nan 8.250 nan 0.000 0.497 11 G N 0.417 109.203 108.800 -0.023 0.000 2.398 11 G HA2 0.326 4.352 3.960 0.111 0.000 0.246 11 G HA3 0.326 4.352 3.960 0.111 0.000 0.246 11 G C 0.771 175.662 174.900 -0.015 0.000 1.289 11 G CA 0.251 45.334 45.100 -0.028 0.000 0.869 11 G HN 0.898 nan 8.290 nan 0.000 0.543 12 G N 1.374 110.165 108.800 -0.015 0.000 2.162 12 G HA2 -0.325 3.701 3.960 0.111 0.000 0.260 12 G HA3 -0.325 3.701 3.960 0.111 0.000 0.260 12 G C 1.106 176.000 174.900 -0.009 0.000 0.976 12 G CA 0.758 45.850 45.100 -0.012 0.000 0.655 12 G HN 1.553 nan 8.290 nan 0.000 0.533 13 I N -2.416 118.151 120.570 -0.004 0.000 3.684 13 I HA 0.506 4.742 4.170 0.111 0.000 0.304 13 I C 1.520 177.633 176.117 -0.007 0.000 1.278 13 I CA 0.631 61.929 61.300 -0.003 0.000 1.272 13 I CB -0.005 37.999 38.000 0.006 0.000 1.029 13 I HN 1.166 nan 8.210 nan 0.000 0.458 14 G N 2.771 111.567 108.800 -0.007 0.000 2.215 14 G HA2 -0.262 3.764 3.960 0.111 0.000 0.198 14 G HA3 -0.262 3.764 3.960 0.111 0.000 0.198 14 G C 0.720 175.617 174.900 -0.004 0.000 1.047 14 G CA 0.344 45.439 45.100 -0.008 0.000 0.747 14 G HN 0.542 nan 8.290 nan 0.000 0.495 15 K N 0.142 120.541 120.400 -0.002 0.000 2.026 15 K HA -0.015 4.372 4.320 0.111 0.000 0.208 15 K C 2.405 178.994 176.600 -0.019 0.000 1.048 15 K CA 1.886 58.176 56.287 0.004 0.000 0.929 15 K CB -0.269 32.237 32.500 0.010 0.000 0.713 15 K HN 0.303 nan 8.250 nan 0.000 0.439 16 S N 0.152 115.832 115.700 -0.032 0.000 2.428 16 S HA -0.048 4.488 4.470 0.111 0.000 0.230 16 S C 1.671 176.220 174.600 -0.084 0.000 1.014 16 S CA 1.435 59.603 58.200 -0.053 0.000 0.957 16 S CB -0.009 63.164 63.200 -0.045 0.000 0.784 16 S HN 0.465 nan 8.310 nan 0.000 0.499 17 T N 1.537 116.046 114.554 -0.074 0.000 2.978 17 T HA -0.019 4.398 4.350 0.111 0.000 0.262 17 T C 1.988 176.588 174.700 -0.166 0.000 1.063 17 T CA 1.224 63.260 62.100 -0.107 0.000 1.140 17 T CB -0.469 68.366 68.868 -0.055 0.000 0.886 17 T HN 0.352 nan 8.240 nan 0.000 0.470 18 T N 2.004 116.511 114.554 -0.080 0.000 2.777 18 T HA -0.087 4.330 4.350 0.111 0.000 0.266 18 T C 2.286 176.878 174.700 -0.180 0.000 1.040 18 T CA 1.472 63.540 62.100 -0.054 0.000 1.141 18 T CB -0.565 68.327 68.868 0.040 0.000 0.868 18 T HN 0.366 nan 8.240 nan 0.000 0.444 19 T N 2.224 116.677 114.554 -0.167 0.000 2.668 19 T HA -0.092 4.324 4.350 0.111 0.000 0.262 19 T C 2.176 176.693 174.700 -0.306 0.000 1.045 19 T CA 1.102 63.058 62.100 -0.240 0.000 1.152 19 T CB -0.350 68.430 68.868 -0.146 0.000 0.864 19 T HN 0.422 nan 8.240 nan 0.000 0.419 20 Q N 0.671 120.327 119.800 -0.239 0.000 2.181 20 Q HA -0.113 4.294 4.340 0.111 0.000 0.205 20 Q C 2.301 178.134 176.000 -0.279 0.000 0.980 20 Q CA 1.011 56.678 55.803 -0.227 0.000 0.862 20 Q CB -0.119 28.516 28.738 -0.172 0.000 0.905 20 Q HN 0.366 nan 8.270 nan 0.000 0.429 21 N N 0.496 118.949 118.700 -0.412 0.000 2.173 21 N HA -0.098 4.708 4.740 0.111 0.000 0.184 21 N C 1.866 177.107 175.510 -0.448 0.000 1.025 21 N CA 0.939 53.645 53.050 -0.574 0.000 0.852 21 N CB -0.076 37.630 38.487 -1.302 0.000 0.998 21 N HN 0.238 nan 8.380 nan 0.000 0.427 22 L N -0.314 120.667 121.223 -0.404 0.000 2.201 22 L HA 0.049 4.456 4.340 0.111 0.000 0.212 22 L C 1.850 178.532 176.870 -0.314 0.000 1.105 22 L CA 1.326 56.007 54.840 -0.267 0.000 0.775 22 L CB -0.921 40.985 42.059 -0.254 0.000 0.913 22 L HN -0.175 nan 8.230 nan 0.000 0.440 23 V N 0.554 120.239 119.914 -0.382 0.000 2.548 23 V HA -0.112 4.075 4.120 0.111 0.000 0.249 23 V C 2.926 178.916 176.094 -0.173 0.000 1.055 23 V CA 1.439 63.530 62.300 -0.348 0.000 1.065 23 V CB -0.886 30.711 31.823 -0.378 0.000 0.681 23 V HN 0.658 nan 8.190 nan 0.000 0.462 24 A N -0.177 122.575 122.820 -0.113 0.000 1.968 24 A HA 0.075 4.461 4.320 0.111 0.000 0.217 24 A C 2.295 179.916 177.584 0.061 0.000 1.169 24 A CA 1.519 53.587 52.037 0.051 0.000 0.638 24 A CB -0.441 18.649 19.000 0.150 0.000 0.812 24 A HN 0.529 nan 8.150 nan 0.000 0.446 25 A N -1.155 121.655 122.820 -0.016 0.000 2.119 25 A HA 0.222 4.609 4.320 0.111 0.000 0.216 25 A C 1.940 179.513 177.584 -0.018 0.000 1.152 25 A CA 1.206 53.249 52.037 0.009 0.000 0.708 25 A CB -0.310 18.699 19.000 0.014 0.000 0.805 25 A HN 0.442 nan 8.150 nan 0.000 0.460 26 L N -0.903 120.281 121.223 -0.065 0.000 2.127 26 L HA 0.222 4.629 4.340 0.111 0.000 0.203 26 L C 2.407 179.269 176.870 -0.014 0.000 1.080 26 L CA 1.739 56.546 54.840 -0.056 0.000 0.768 26 L CB -0.404 41.570 42.059 -0.141 0.000 0.924 26 L HN 0.272 nan 8.230 nan 0.000 0.444 27 A N -1.600 121.193 122.820 -0.046 0.000 2.259 27 A HA -0.048 4.338 4.320 0.111 0.000 0.208 27 A C 2.069 179.586 177.584 -0.112 0.000 1.201 27 A CA 0.690 52.680 52.037 -0.078 0.000 0.824 27 A CB -0.522 18.395 19.000 -0.140 0.000 0.838 27 A HN 0.529 nan 8.150 nan 0.000 0.485 28 E N -0.676 119.500 120.200 -0.041 0.000 2.276 28 E HA 0.093 4.509 4.350 0.111 0.000 0.193 28 E C 1.029 177.630 176.600 0.002 0.000 0.983 28 E CA 0.219 56.618 56.400 -0.002 0.000 0.861 28 E CB 0.033 29.773 29.700 0.067 0.000 0.817 28 E HN 0.655 nan 8.360 nan 0.000 0.485 29 M N 0.158 119.763 119.600 0.008 0.000 2.608 29 M HA 0.195 4.741 4.480 0.111 0.000 0.224 29 M C 0.573 176.884 176.300 0.017 0.000 1.204 29 M CA 0.422 55.734 55.300 0.019 0.000 0.984 29 M CB 0.921 33.541 32.600 0.033 0.000 1.691 29 M HN 0.126 nan 8.290 nan 0.000 0.469 30 G N 1.499 110.295 108.800 -0.006 0.000 2.367 30 G HA2 -0.211 3.815 3.960 0.111 0.000 0.295 30 G HA3 -0.211 3.815 3.960 0.111 0.000 0.295 30 G C -0.463 174.445 174.900 0.013 0.000 1.019 30 G CA -0.121 44.971 45.100 -0.013 0.000 1.224 30 G HN 0.357 nan 8.290 nan 0.000 0.510 31 K N 0.299 120.715 120.400 0.028 0.000 2.259 31 K HA 0.418 4.805 4.320 0.111 0.000 0.252 31 K C 0.280 176.911 176.600 0.052 0.000 0.936 31 K CA -0.804 55.531 56.287 0.080 0.000 0.810 31 K CB 1.975 34.593 32.500 0.197 0.000 1.143 31 K HN 0.312 nan 8.250 nan 0.000 0.427 32 K N 1.841 122.273 120.400 0.054 0.000 2.262 32 K HA 0.367 4.753 4.320 0.111 0.000 0.282 32 K C -0.488 176.171 176.600 0.097 0.000 1.066 32 K CA -0.446 55.863 56.287 0.037 0.000 0.901 32 K CB 1.015 33.522 32.500 0.012 0.000 1.089 32 K HN 0.224 nan 8.250 nan 0.000 0.476 33 V N 3.852 123.819 119.914 0.089 0.000 2.962 33 V HA 0.476 4.663 4.120 0.111 0.000 0.313 33 V C -0.614 175.519 176.094 0.066 0.000 1.099 33 V CA -1.053 61.337 62.300 0.150 0.000 0.971 33 V CB 2.109 34.038 31.823 0.177 0.000 1.028 33 V HN 0.778 nan 8.190 nan 0.000 0.430 34 M N 4.024 123.666 119.600 0.071 0.000 2.259 34 M HA 0.629 5.175 4.480 0.111 0.000 0.304 34 M C -1.791 174.508 176.300 -0.002 0.000 1.019 34 M CA -0.427 54.868 55.300 -0.009 0.000 0.922 34 M CB 1.545 34.095 32.600 -0.084 0.000 1.600 34 M HN 0.574 nan 8.290 nan 0.000 0.433 35 I N 5.145 125.702 120.570 -0.022 0.000 2.359 35 I HA 0.423 4.660 4.170 0.111 0.000 0.294 35 I C -0.865 175.222 176.117 -0.050 0.000 0.987 35 I CA -0.906 60.382 61.300 -0.020 0.000 1.225 35 I CB 1.768 39.751 38.000 -0.029 0.000 1.366 35 I HN 0.424 nan 8.210 nan 0.000 0.466 36 V N 4.999 124.881 119.914 -0.054 0.000 2.376 36 V HA 0.473 4.660 4.120 0.111 0.000 0.287 36 V C 0.443 176.580 176.094 0.073 0.000 1.015 36 V CA -0.678 61.621 62.300 -0.001 0.000 0.834 36 V CB 1.234 33.065 31.823 0.014 0.000 1.001 36 V HN 0.884 nan 8.190 nan 0.000 0.428 37 G N 1.875 110.706 108.800 0.053 0.000 2.325 37 G HA2 0.403 4.429 3.960 0.111 0.000 0.298 37 G HA3 0.403 4.429 3.960 0.111 0.000 0.298 37 G C 0.485 175.429 174.900 0.073 0.000 1.134 37 G CA -0.273 44.861 45.100 0.056 0.000 0.876 37 G HN 0.894 nan 8.290 nan 0.000 0.452 38 C N 2.053 121.406 119.300 0.088 0.000 2.906 38 C HA 0.225 4.751 4.460 0.111 0.000 0.274 38 C C 0.808 175.869 174.990 0.120 0.000 1.257 38 C CA -1.264 57.808 59.018 0.091 0.000 1.695 38 C CB -1.321 26.475 27.740 0.094 0.000 1.958 38 C HN 0.581 nan 8.230 nan 0.000 0.619 39 N N 2.515 121.278 118.700 0.105 0.000 2.514 39 N HA 0.167 4.973 4.740 0.111 0.000 0.277 39 N C -1.737 173.827 175.510 0.089 0.000 1.126 39 N CA -1.147 51.974 53.050 0.120 0.000 0.978 39 N CB 0.816 39.340 38.487 0.061 0.000 1.106 39 N HN 0.023 nan 8.380 nan 0.000 0.461 40 P HA -0.171 nan 4.420 nan 0.000 0.218 40 P C 0.369 177.693 177.300 0.040 0.000 1.154 40 P CA 1.621 64.766 63.100 0.075 0.000 0.872 40 P CB 0.372 32.126 31.700 0.091 0.000 0.790 41 K N -0.120 120.299 120.400 0.033 0.000 2.174 41 K HA 0.351 4.738 4.320 0.111 0.000 0.275 41 K C 0.448 177.054 176.600 0.010 0.000 1.015 41 K CA -0.249 56.048 56.287 0.015 0.000 0.933 41 K CB 0.946 33.452 32.500 0.010 0.000 1.025 41 K HN -0.128 nan 8.250 nan 0.000 0.463 42 A N 3.430 126.251 122.820 0.002 0.000 2.346 42 A HA -0.029 4.357 4.320 0.111 0.000 0.242 42 A C 0.650 178.227 177.584 -0.011 0.000 1.323 42 A CA 0.238 52.273 52.037 -0.004 0.000 0.940 42 A CB -0.529 18.466 19.000 -0.008 0.000 0.943 42 A HN 0.720 nan 8.150 nan 0.000 0.501 43 D N -1.005 119.388 120.400 -0.011 0.000 2.336 43 D HA -0.008 4.698 4.640 0.111 0.000 0.229 43 D C 0.902 177.187 176.300 -0.026 0.000 1.061 43 D CA 0.863 54.851 54.000 -0.020 0.000 0.875 43 D CB -0.250 40.538 40.800 -0.018 0.000 0.904 43 D HN 0.249 nan 8.370 nan 0.000 0.525 44 S N -0.655 115.032 115.700 -0.021 0.000 2.503 44 S HA -0.015 4.521 4.470 0.111 0.000 0.217 44 S C 1.670 176.247 174.600 -0.039 0.000 0.999 44 S CA 0.816 59.001 58.200 -0.026 0.000 0.914 44 S CB 0.292 63.488 63.200 -0.007 0.000 0.782 44 S HN 0.585 nan 8.310 nan 0.000 0.520 45 T N -0.086 114.444 114.554 -0.040 0.000 3.004 45 T HA 0.170 4.587 4.350 0.111 0.000 0.266 45 T C 1.541 176.203 174.700 -0.063 0.000 0.986 45 T CA -0.338 61.731 62.100 -0.052 0.000 0.902 45 T CB -0.061 68.781 68.868 -0.043 0.000 1.118 45 T HN 0.402 nan 8.240 nan 0.000 0.522 46 R N 1.602 122.070 120.500 -0.054 0.000 2.105 46 R HA 0.075 4.481 4.340 0.111 0.000 0.239 46 R C 1.824 178.080 176.300 -0.072 0.000 1.135 46 R CA 1.317 57.385 56.100 -0.053 0.000 0.967 46 R CB -0.978 29.300 30.300 -0.037 0.000 0.861 46 R HN 0.370 nan 8.270 nan 0.000 0.442 47 L N 0.467 121.640 121.223 -0.083 0.000 2.291 47 L HA 0.018 4.425 4.340 0.111 0.000 0.214 47 L C 2.298 179.074 176.870 -0.156 0.000 1.120 47 L CA 0.673 55.455 54.840 -0.096 0.000 0.799 47 L CB -0.181 41.821 42.059 -0.095 0.000 0.925 47 L HN 0.231 nan 8.230 nan 0.000 0.446 48 I N -0.914 119.559 120.570 -0.161 0.000 2.480 48 I HA -0.175 4.061 4.170 0.111 0.000 0.251 48 I C 1.647 177.559 176.117 -0.341 0.000 1.124 48 I CA 0.669 61.860 61.300 -0.181 0.000 1.444 48 I CB 0.175 38.118 38.000 -0.095 0.000 1.098 48 I HN 0.172 nan 8.210 nan 0.000 0.428 49 L N 0.130 121.194 121.223 -0.264 0.000 2.591 49 L HA 0.076 4.482 4.340 0.111 0.000 0.228 49 L C 0.734 177.484 176.870 -0.200 0.000 1.133 49 L CA 0.540 55.246 54.840 -0.223 0.000 0.880 49 L CB -1.161 40.843 42.059 -0.092 0.000 1.033 49 L HN 0.247 nan 8.230 nan 0.000 0.450 50 H N -2.305 116.763 119.070 -0.003 0.000 3.010 50 H HA -0.176 4.450 4.556 0.116 0.000 0.272 50 H C 1.064 176.385 175.328 -0.012 0.000 1.151 50 H CA 0.844 56.886 56.048 -0.010 0.000 1.159 50 H CB -1.662 28.098 29.762 -0.002 0.000 1.295 50 H HN 0.373 nan 8.280 nan 0.000 0.344 51 S N -0.847 114.876 115.700 0.039 0.000 2.730 51 S HA 0.388 4.924 4.470 0.111 0.000 0.284 51 S C 1.510 176.115 174.600 0.008 0.000 1.153 51 S CA -0.293 57.920 58.200 0.022 0.000 0.995 51 S CB 2.421 65.621 63.200 0.001 0.000 1.058 51 S HN 0.409 nan 8.310 nan 0.000 0.552 52 K N 0.259 120.661 120.400 0.003 0.000 2.099 52 K HA 0.374 4.761 4.320 0.111 0.000 0.203 52 K C -0.132 176.462 176.600 -0.010 0.000 1.047 52 K CA 0.786 57.071 56.287 -0.004 0.000 0.963 52 K CB 0.155 32.654 32.500 -0.002 0.000 0.759 52 K HN 0.640 nan 8.250 nan 0.000 0.451 53 A N 1.309 124.123 122.820 -0.010 0.000 2.485 53 A HA 0.175 4.561 4.320 0.111 0.000 0.285 53 A C -1.287 176.288 177.584 -0.014 0.000 1.045 53 A CA -0.663 51.366 52.037 -0.013 0.000 0.792 53 A CB 1.140 20.134 19.000 -0.011 0.000 1.307 53 A HN 0.231 nan 8.150 nan 0.000 0.406 54 Q N 1.794 121.583 119.800 -0.018 0.000 2.421 54 Q HA 0.106 4.512 4.340 0.111 0.000 0.255 54 Q C -0.169 175.818 176.000 -0.021 0.000 1.013 54 Q CA -0.095 55.696 55.803 -0.020 0.000 0.895 54 Q CB 0.465 29.189 28.738 -0.025 0.000 1.271 54 Q HN 0.804 nan 8.270 nan 0.000 0.460 55 N N 1.540 120.225 118.700 -0.025 0.000 2.530 55 N HA 0.053 4.859 4.740 0.111 0.000 0.273 55 N C -0.271 175.215 175.510 -0.040 0.000 1.173 55 N CA 0.174 53.206 53.050 -0.030 0.000 0.967 55 N CB 0.920 39.388 38.487 -0.032 0.000 1.109 55 N HN 0.593 nan 8.380 nan 0.000 0.453 56 T N -0.904 113.626 114.554 -0.041 0.000 2.918 56 T HA 0.260 4.677 4.350 0.111 0.000 0.283 56 T C 1.703 176.357 174.700 -0.076 0.000 1.001 56 T CA -0.830 61.241 62.100 -0.048 0.000 1.041 56 T CB 0.822 69.671 68.868 -0.032 0.000 1.028 56 T HN 0.187 nan 8.240 nan 0.000 0.511 57 I N 0.890 121.403 120.570 -0.096 0.000 2.315 57 I HA -0.091 4.145 4.170 0.111 0.000 0.248 57 I C 2.259 178.313 176.117 -0.104 0.000 1.117 57 I CA 1.218 62.431 61.300 -0.145 0.000 1.404 57 I CB -1.326 36.575 38.000 -0.165 0.000 1.071 57 I HN 0.612 nan 8.210 nan 0.000 0.419 58 M N 0.119 119.679 119.600 -0.066 0.000 2.296 58 M HA -0.109 4.437 4.480 0.111 0.000 0.265 58 M C 2.069 178.343 176.300 -0.043 0.000 1.064 58 M CA 1.150 56.421 55.300 -0.048 0.000 1.109 58 M CB -1.168 31.413 32.600 -0.032 0.000 1.396 58 M HN 0.297 nan 8.290 nan 0.000 0.430 59 E N -0.193 119.981 120.200 -0.044 0.000 2.028 59 E HA -0.080 4.337 4.350 0.111 0.000 0.190 59 E C 2.058 178.632 176.600 -0.043 0.000 0.984 59 E CA 1.079 57.457 56.400 -0.036 0.000 0.800 59 E CB -0.088 29.593 29.700 -0.032 0.000 0.758 59 E HN 0.443 nan 8.360 nan 0.000 0.448 60 M N 0.275 119.839 119.600 -0.060 0.000 2.319 60 M HA -0.035 4.512 4.480 0.111 0.000 0.265 60 M C 2.287 178.548 176.300 -0.064 0.000 1.068 60 M CA 0.922 56.184 55.300 -0.064 0.000 1.118 60 M CB 0.032 32.581 32.600 -0.086 0.000 1.395 60 M HN 0.075 nan 8.290 nan 0.000 0.435 61 A N 0.196 122.970 122.820 -0.076 0.000 2.119 61 A HA 0.174 4.561 4.320 0.111 0.000 0.217 61 A C 2.289 179.852 177.584 -0.034 0.000 1.153 61 A CA 1.358 53.359 52.037 -0.060 0.000 0.692 61 A CB -0.546 18.414 19.000 -0.068 0.000 0.799 61 A HN 0.458 nan 8.150 nan 0.000 0.458 62 A N -0.176 122.626 122.820 -0.031 0.000 1.930 62 A HA -0.025 4.361 4.320 0.111 0.000 0.215 62 A C 1.908 179.482 177.584 -0.016 0.000 1.176 62 A CA 1.336 53.361 52.037 -0.020 0.000 0.632 62 A CB -0.229 18.760 19.000 -0.019 0.000 0.819 62 A HN 0.398 nan 8.150 nan 0.000 0.445 63 E N 0.217 120.406 120.200 -0.019 0.000 2.046 63 E HA -0.049 4.367 4.350 0.111 0.000 0.190 63 E C 2.028 178.622 176.600 -0.010 0.000 0.982 63 E CA 1.375 57.767 56.400 -0.014 0.000 0.800 63 E CB -0.588 29.102 29.700 -0.017 0.000 0.756 63 E HN 0.537 nan 8.360 nan 0.000 0.449 64 A N -0.371 122.442 122.820 -0.012 0.000 2.251 64 A HA 0.389 4.776 4.320 0.111 0.000 0.209 64 A C 1.720 179.304 177.584 0.001 0.000 1.187 64 A CA 1.258 53.293 52.037 -0.003 0.000 0.823 64 A CB -0.037 18.963 19.000 -0.000 0.000 0.846 64 A HN 0.308 nan 8.150 nan 0.000 0.486 65 G N -1.953 106.845 108.800 -0.003 0.000 2.527 65 G HA2 -0.201 3.825 3.960 0.111 0.000 0.218 65 G HA3 -0.201 3.825 3.960 0.111 0.000 0.218 65 G C 0.496 175.398 174.900 0.002 0.000 1.177 65 G CA 0.633 45.734 45.100 0.001 0.000 0.695 65 G HN 1.157 nan 8.290 nan 0.000 0.517 66 T N -1.751 112.808 114.554 0.008 0.000 2.816 66 T HA 0.531 4.947 4.350 0.111 0.000 0.299 66 T C 1.040 175.753 174.700 0.020 0.000 1.230 66 T CA 0.749 62.857 62.100 0.014 0.000 1.007 66 T CB 1.634 70.517 68.868 0.025 0.000 1.289 66 T HN 1.082 nan 8.240 nan 0.000 0.508 67 V N 1.712 121.645 119.914 0.032 0.000 2.407 67 V HA -0.060 4.126 4.120 0.111 0.000 0.248 67 V C 1.949 178.156 176.094 0.190 0.000 1.055 67 V CA 2.439 64.773 62.300 0.056 0.000 1.049 67 V CB -0.476 31.397 31.823 0.083 0.000 0.662 67 V HN 0.891 nan 8.190 nan 0.000 0.455 68 E N 0.364 120.663 120.200 0.165 0.000 2.204 68 E HA -0.142 4.275 4.350 0.111 0.000 0.194 68 E C 1.637 178.329 176.600 0.153 0.000 0.989 68 E CA 1.257 57.759 56.400 0.170 0.000 0.824 68 E CB -0.291 29.463 29.700 0.090 0.000 0.756 68 E HN 0.708 nan 8.360 nan 0.000 0.477 69 D N -0.168 120.296 120.400 0.108 0.000 2.363 69 D HA -0.035 4.671 4.640 0.111 0.000 0.226 69 D C -0.282 176.071 176.300 0.087 0.000 1.020 69 D CA 0.290 54.336 54.000 0.077 0.000 0.892 69 D CB 0.095 40.920 40.800 0.043 0.000 0.900 69 D HN 0.107 nan 8.370 nan 0.000 0.531 70 L N 1.035 122.345 121.223 0.145 0.000 2.289 70 L HA 0.253 4.659 4.340 0.111 0.000 0.285 70 L C 0.279 177.332 176.870 0.305 0.000 1.049 70 L CA -0.557 54.358 54.840 0.125 0.000 0.804 70 L CB 1.502 43.496 42.059 -0.108 0.000 1.195 70 L HN -0.305 nan 8.230 nan 0.000 0.428 71 E N 1.479 121.795 120.200 0.194 0.000 2.174 71 E HA 0.203 4.619 4.350 0.111 0.000 0.282 71 E C 0.619 177.354 176.600 0.226 0.000 0.992 71 E CA -0.405 56.107 56.400 0.186 0.000 0.803 71 E CB 1.228 30.983 29.700 0.091 0.000 1.090 71 E HN 0.443 nan 8.360 nan 0.000 0.396 72 L N 4.402 125.780 121.223 0.259 0.000 2.089 72 L HA -0.235 4.171 4.340 0.111 0.000 0.213 72 L C 1.160 178.105 176.870 0.126 0.000 1.079 72 L CA 2.071 57.060 54.840 0.249 0.000 0.758 72 L CB -0.196 41.938 42.059 0.125 0.000 0.891 72 L HN 0.652 nan 8.230 nan 0.000 0.433 73 E N -0.183 120.061 120.200 0.073 0.000 2.160 73 E HA -0.200 4.216 4.350 0.111 0.000 0.195 73 E C 1.231 177.850 176.600 0.032 0.000 0.991 73 E CA 1.406 57.831 56.400 0.041 0.000 0.810 73 E CB -0.453 29.264 29.700 0.028 0.000 0.742 73 E HN 0.770 nan 8.360 nan 0.000 0.466 74 D N -0.212 120.209 120.400 0.034 0.000 2.388 74 D HA 0.041 4.747 4.640 0.111 0.000 0.221 74 D C 1.104 177.400 176.300 -0.006 0.000 1.133 74 D CA 0.027 54.034 54.000 0.012 0.000 0.831 74 D CB 0.617 41.422 40.800 0.008 0.000 0.962 74 D HN 0.073 nan 8.370 nan 0.000 0.502 75 V N 0.444 120.362 119.914 0.007 0.000 2.784 75 V HA 0.161 4.347 4.120 0.111 0.000 0.231 75 V C 0.826 176.913 176.094 -0.011 0.000 1.128 75 V CA 0.072 62.352 62.300 -0.035 0.000 1.178 75 V CB 0.478 32.275 31.823 -0.044 0.000 0.943 75 V HN 0.183 nan 8.190 nan 0.000 0.500 76 L N 2.120 123.360 121.223 0.029 0.000 2.276 76 L HA 0.437 4.843 4.340 0.111 0.000 0.286 76 L C -0.561 176.309 176.870 0.001 0.000 1.061 76 L CA -0.043 54.803 54.840 0.010 0.000 0.807 76 L CB 0.387 42.456 42.059 0.017 0.000 1.177 76 L HN 0.107 nan 8.230 nan 0.000 0.429 77 K N 4.541 124.934 120.400 -0.012 0.000 2.371 77 K HA 0.682 5.068 4.320 0.111 0.000 0.251 77 K C -1.030 175.558 176.600 -0.020 0.000 0.934 77 K CA -0.613 55.667 56.287 -0.012 0.000 0.798 77 K CB 2.147 34.640 32.500 -0.012 0.000 1.204 77 K HN 0.643 nan 8.250 nan 0.000 0.427 78 A N 1.354 124.164 122.820 -0.016 0.000 2.325 78 A HA 0.836 5.222 4.320 0.111 0.000 0.333 78 A C 0.178 177.751 177.584 -0.018 0.000 1.155 78 A CA -0.191 51.833 52.037 -0.023 0.000 0.814 78 A CB 1.312 20.298 19.000 -0.023 0.000 1.206 78 A HN 0.731 nan 8.150 nan 0.000 0.482 79 G N -0.892 107.890 108.800 -0.029 0.000 3.257 79 G HA2 0.456 4.483 3.960 0.111 0.000 0.205 79 G HA3 0.456 4.483 3.960 0.111 0.000 0.205 79 G C -0.579 174.329 174.900 0.013 0.000 1.234 79 G CA -0.749 44.338 45.100 -0.022 0.000 0.918 79 G HN 0.887 nan 8.290 nan 0.000 0.602 80 Y N 1.039 121.291 120.300 -0.079 0.000 2.954 80 Y HA 0.190 4.803 4.550 0.106 0.000 0.351 80 Y C 1.451 177.335 175.900 -0.027 0.000 1.282 80 Y CA 1.730 59.815 58.100 -0.024 0.000 1.614 80 Y CB 0.117 38.560 38.460 -0.027 0.000 1.183 80 Y HN 1.453 nan 8.280 nan 0.000 0.566 81 G N 3.601 112.032 108.800 -0.615 0.000 2.160 81 G HA2 -0.140 3.886 3.960 0.111 0.000 0.251 81 G HA3 -0.140 3.886 3.960 0.111 0.000 0.251 81 G C 0.774 175.532 174.900 -0.237 0.000 1.008 81 G CA 0.521 45.300 45.100 -0.535 0.000 0.724 81 G HN 2.166 nan 8.290 nan 0.000 0.514 82 G N -2.198 106.516 108.800 -0.144 0.000 2.305 82 G HA2 -0.008 4.018 3.960 0.111 0.000 0.287 82 G HA3 -0.008 4.018 3.960 0.111 0.000 0.287 82 G C 0.386 175.245 174.900 -0.069 0.000 1.036 82 G CA 0.543 45.596 45.100 -0.079 0.000 0.887 82 G HN 1.649 nan 8.290 nan 0.000 0.505 83 V N 1.596 121.462 119.914 -0.080 0.000 2.432 83 V HA 0.290 4.476 4.120 0.111 0.000 0.271 83 V C 0.710 176.776 176.094 -0.046 0.000 1.046 83 V CA -0.775 61.490 62.300 -0.059 0.000 0.945 83 V CB 1.298 33.081 31.823 -0.067 0.000 0.992 83 V HN 0.294 nan 8.190 nan 0.000 0.471 84 K N 3.374 123.750 120.400 -0.039 0.000 2.295 84 K HA 0.458 4.844 4.320 0.111 0.000 0.270 84 K C -0.525 176.048 176.600 -0.045 0.000 1.011 84 K CA -0.121 56.141 56.287 -0.042 0.000 0.953 84 K CB 0.971 33.442 32.500 -0.049 0.000 0.956 84 K HN 0.670 nan 8.250 nan 0.000 0.477 85 C N 1.191 120.466 119.300 -0.042 0.000 2.608 85 C HA 0.551 5.077 4.460 0.111 0.000 0.325 85 C C -0.816 174.153 174.990 -0.035 0.000 1.147 85 C CA -0.873 58.120 59.018 -0.042 0.000 1.359 85 C CB 1.465 29.179 27.740 -0.042 0.000 1.912 85 C HN 0.534 nan 8.230 nan 0.000 0.466 86 V N 1.744 121.639 119.914 -0.032 0.000 2.655 86 V HA 0.466 4.653 4.120 0.111 0.000 0.301 86 V C -0.826 175.261 176.094 -0.012 0.000 1.082 86 V CA -0.412 61.874 62.300 -0.024 0.000 0.899 86 V CB 1.737 33.550 31.823 -0.015 0.000 1.014 86 V HN 0.806 nan 8.190 nan 0.000 0.429 87 E N 2.404 122.593 120.200 -0.018 0.000 2.115 87 E HA 0.462 4.878 4.350 0.111 0.000 0.282 87 E C 1.039 177.631 176.600 -0.014 0.000 0.987 87 E CA 0.305 56.700 56.400 -0.009 0.000 0.797 87 E CB 1.766 31.457 29.700 -0.015 0.000 1.086 87 E HN 0.814 nan 8.360 nan 0.000 0.397 88 S N 2.911 118.614 115.700 0.004 0.000 2.458 88 S HA 0.315 4.852 4.470 0.111 0.000 0.223 88 S C 0.939 175.530 174.600 -0.015 0.000 1.019 88 S CA 0.155 58.352 58.200 -0.004 0.000 0.937 88 S CB -0.243 62.973 63.200 0.028 0.000 0.788 88 S HN 0.884 nan 8.310 nan 0.000 0.511 89 G N -0.281 108.516 108.800 -0.004 0.000 2.712 89 G HA2 0.349 4.376 3.960 0.111 0.000 0.686 89 G HA3 0.349 4.376 3.960 0.111 0.000 0.686 89 G C -0.057 174.843 174.900 0.000 0.000 1.181 89 G CA -0.663 44.433 45.100 -0.007 0.000 0.762 89 G HN 0.884 nan 8.290 nan 0.000 0.641 90 G N 1.099 109.904 108.800 0.009 0.000 2.537 90 G HA2 0.870 4.897 3.960 0.111 0.000 0.297 90 G HA3 0.870 4.897 3.960 0.111 0.000 0.297 90 G C -1.857 173.043 174.900 0.001 0.000 1.310 90 G CA -0.521 44.591 45.100 0.020 0.000 1.027 90 G HN 0.781 nan 8.290 nan 0.000 0.505 91 P HA 0.152 nan 4.420 nan 0.000 0.278 91 P C -0.374 176.930 177.300 0.007 0.000 1.238 91 P CA -0.389 62.710 63.100 -0.001 0.000 0.794 91 P CB 1.307 33.008 31.700 0.002 0.000 0.955 92 E N 3.270 123.470 120.200 0.001 0.000 2.406 92 E HA 0.067 4.483 4.350 0.111 0.000 0.258 92 E C -1.917 174.689 176.600 0.009 0.000 1.043 92 E CA -1.595 54.807 56.400 0.003 0.000 0.929 92 E CB -0.141 29.559 29.700 -0.001 0.000 0.969 92 E HN 0.234 nan 8.360 nan 0.000 0.462 93 P HA -0.057 nan 4.420 nan 0.000 0.258 93 P C 0.431 177.740 177.300 0.015 0.000 1.172 93 P CA 1.159 64.269 63.100 0.017 0.000 0.762 93 P CB 0.361 32.070 31.700 0.015 0.000 0.764 94 G N 1.680 110.492 108.800 0.020 0.000 2.199 94 G HA2 -0.278 3.748 3.960 0.111 0.000 0.254 94 G HA3 -0.278 3.748 3.960 0.111 0.000 0.254 94 G C 0.667 175.576 174.900 0.016 0.000 0.982 94 G CA 0.211 45.322 45.100 0.019 0.000 0.632 94 G HN 0.503 nan 8.290 nan 0.000 0.529 95 V N -0.183 119.739 119.914 0.013 0.000 3.159 95 V HA 0.577 4.763 4.120 0.111 0.000 0.234 95 V C 1.767 177.864 176.094 0.005 0.000 1.313 95 V CA 1.711 64.017 62.300 0.009 0.000 1.271 95 V CB 0.510 32.336 31.823 0.006 0.000 1.053 95 V HN 0.881 nan 8.190 nan 0.000 0.476 96 G N -0.977 107.824 108.800 0.002 0.000 2.502 96 G HA2 0.388 4.414 3.960 0.111 0.000 0.305 96 G HA3 0.388 4.414 3.960 0.111 0.000 0.305 96 G C -0.611 174.282 174.900 -0.012 0.000 1.190 96 G CA 0.059 45.154 45.100 -0.007 0.000 0.933 96 G HN 0.356 nan 8.290 nan 0.000 0.503 97 C N 0.605 119.888 119.300 -0.029 0.000 2.405 97 C HA 0.606 5.133 4.460 0.111 0.000 0.365 97 C C 1.972 176.900 174.990 -0.103 0.000 1.233 97 C CA 0.172 59.158 59.018 -0.053 0.000 2.230 97 C CB 0.597 28.303 27.740 -0.057 0.000 2.443 97 C HN 0.938 nan 8.230 nan 0.000 0.556 98 A N 4.040 126.750 122.820 -0.183 0.000 1.969 98 A HA 0.104 4.490 4.320 0.111 0.000 0.218 98 A C 2.161 179.542 177.584 -0.338 0.000 1.169 98 A CA 2.010 53.859 52.037 -0.314 0.000 0.635 98 A CB -1.204 17.377 19.000 -0.699 0.000 0.810 98 A HN 1.374 nan 8.150 nan 0.000 0.445 99 G N 0.045 108.653 108.800 -0.320 0.000 2.491 99 G HA2 -0.313 3.713 3.960 0.111 0.000 0.218 99 G HA3 -0.313 3.713 3.960 0.111 0.000 0.218 99 G C 1.731 176.547 174.900 -0.140 0.000 1.180 99 G CA 1.132 46.095 45.100 -0.229 0.000 0.774 99 G HN 0.597 nan 8.290 nan 0.000 0.562 100 R N 0.106 120.544 120.500 -0.103 0.000 2.103 100 R HA -0.084 4.322 4.340 0.111 0.000 0.242 100 R C 2.904 179.173 176.300 -0.051 0.000 1.142 100 R CA 1.261 57.324 56.100 -0.062 0.000 0.960 100 R CB -0.760 29.512 30.300 -0.046 0.000 0.858 100 R HN 0.375 nan 8.270 nan 0.000 0.439 101 G N 0.241 109.002 108.800 -0.065 0.000 2.442 101 G HA2 -0.215 3.812 3.960 0.111 0.000 0.219 101 G HA3 -0.215 3.812 3.960 0.111 0.000 0.219 101 G C 1.434 176.315 174.900 -0.031 0.000 1.141 101 G CA 0.946 46.018 45.100 -0.047 0.000 0.763 101 G HN 0.164 nan 8.290 nan 0.000 0.554 102 V N 0.545 120.428 119.914 -0.051 0.000 2.323 102 V HA -0.053 4.133 4.120 0.111 0.000 0.244 102 V C 2.546 178.643 176.094 0.006 0.000 1.041 102 V CA 1.210 63.497 62.300 -0.022 0.000 1.025 102 V CB -0.364 31.415 31.823 -0.073 0.000 0.656 102 V HN 0.306 nan 8.190 nan 0.000 0.451 103 I N 1.411 121.968 120.570 -0.021 0.000 2.179 103 I HA -0.226 4.010 4.170 0.111 0.000 0.242 103 I C 2.719 178.859 176.117 0.039 0.000 1.088 103 I CA 2.414 63.712 61.300 -0.003 0.000 1.357 103 I CB -0.612 37.371 38.000 -0.028 0.000 1.051 103 I HN 0.542 nan 8.210 nan 0.000 0.409 104 T N -1.068 113.506 114.554 0.034 0.000 2.803 104 T HA -0.131 4.285 4.350 0.111 0.000 0.269 104 T C 1.898 176.665 174.700 0.112 0.000 1.052 104 T CA 1.144 63.281 62.100 0.062 0.000 1.136 104 T CB -0.937 67.948 68.868 0.029 0.000 0.864 104 T HN 0.337 nan 8.240 nan 0.000 0.467 105 A N 1.227 124.103 122.820 0.094 0.000 2.016 105 A HA 0.229 4.616 4.320 0.111 0.000 0.217 105 A C 2.309 180.034 177.584 0.235 0.000 1.162 105 A CA 0.503 52.621 52.037 0.135 0.000 0.662 105 A CB -0.459 18.590 19.000 0.083 0.000 0.812 105 A HN 0.451 nan 8.150 nan 0.000 0.450 106 I N 0.913 121.620 120.570 0.229 0.000 2.163 106 I HA -0.245 3.991 4.170 0.111 0.000 0.240 106 I C 1.933 178.233 176.117 0.306 0.000 1.081 106 I CA 1.620 63.114 61.300 0.324 0.000 1.353 106 I CB -1.947 36.164 38.000 0.186 0.000 1.054 106 I HN 0.428 nan 8.210 nan 0.000 0.407 107 N N 0.480 119.296 118.700 0.194 0.000 2.149 107 N HA -0.242 4.565 4.740 0.111 0.000 0.188 107 N C 1.913 177.537 175.510 0.189 0.000 1.019 107 N CA 1.040 54.181 53.050 0.152 0.000 0.857 107 N CB -0.319 38.233 38.487 0.109 0.000 0.997 107 N HN 0.212 nan 8.380 nan 0.000 0.426 108 F N 1.130 121.127 119.950 0.078 0.000 2.293 108 F HA -0.012 4.579 4.527 0.108 0.000 0.300 108 F C 1.667 177.509 175.800 0.069 0.000 1.086 108 F CA 0.808 58.843 58.000 0.058 0.000 1.375 108 F CB 0.157 39.180 39.000 0.038 0.000 1.045 108 F HN 0.008 nan 8.300 nan 0.000 0.516 109 L N -0.147 121.235 121.223 0.264 0.000 2.375 109 L HA -0.003 4.404 4.340 0.111 0.000 0.215 109 L C 1.954 178.963 176.870 0.231 0.000 1.108 109 L CA 1.149 56.071 54.840 0.135 0.000 0.830 109 L CB -0.931 41.152 42.059 0.040 0.000 0.959 109 L HN 0.267 nan 8.230 nan 0.000 0.457 110 E N -0.290 120.110 120.200 0.334 0.000 2.102 110 E HA -0.126 4.290 4.350 0.111 0.000 0.190 110 E C 1.753 178.396 176.600 0.071 0.000 0.971 110 E CA 0.356 56.914 56.400 0.264 0.000 0.821 110 E CB 0.230 30.006 29.700 0.127 0.000 0.777 110 E HN 0.454 nan 8.360 nan 0.000 0.460 111 E N 1.304 121.500 120.200 -0.007 0.000 2.023 111 E HA -0.184 4.232 4.350 0.111 0.000 0.196 111 E C 1.193 177.697 176.600 -0.160 0.000 1.003 111 E CA 1.056 57.401 56.400 -0.093 0.000 0.809 111 E CB 0.039 29.649 29.700 -0.151 0.000 0.755 111 E HN 0.206 nan 8.360 nan 0.000 0.449 112 E N -0.257 119.768 120.200 -0.291 0.000 2.320 112 E HA 0.076 4.493 4.350 0.111 0.000 0.189 112 E C 0.421 176.939 176.600 -0.137 0.000 1.100 112 E CA 0.132 56.372 56.400 -0.267 0.000 1.009 112 E CB 0.293 29.703 29.700 -0.483 0.000 1.145 112 E HN 0.399 nan 8.360 nan 0.000 0.454 113 G N 1.609 110.370 108.800 -0.065 0.000 2.337 113 G HA2 -0.393 3.634 3.960 0.111 0.000 0.290 113 G HA3 -0.393 3.634 3.960 0.111 0.000 0.290 113 G C 1.007 175.904 174.900 -0.006 0.000 1.003 113 G CA 0.529 45.627 45.100 -0.002 0.000 0.825 113 G HN 0.466 nan 8.290 nan 0.000 0.509 114 A N -1.308 121.480 122.820 -0.053 0.000 2.119 114 A HA 0.213 4.600 4.320 0.111 0.000 0.217 114 A C 1.778 179.295 177.584 -0.113 0.000 1.153 114 A CA 1.692 53.671 52.037 -0.097 0.000 0.692 114 A CB -0.254 18.657 19.000 -0.149 0.000 0.799 114 A HN 0.668 nan 8.150 nan 0.000 0.458 115 Y N 0.590 120.889 120.300 -0.002 0.000 2.293 115 Y HA -0.182 4.426 4.550 0.096 0.000 0.291 115 Y C 2.527 178.423 175.900 -0.006 0.000 1.137 115 Y CA 1.572 59.673 58.100 0.003 0.000 1.202 115 Y CB 0.175 38.644 38.460 0.014 0.000 0.990 115 Y HN 0.645 nan 8.280 nan 0.000 0.537 116 E N -0.210 120.074 120.200 0.140 0.000 2.452 116 E HA 0.020 4.437 4.350 0.111 0.000 0.197 116 E C 0.228 176.846 176.600 0.032 0.000 1.022 116 E CA 0.110 56.553 56.400 0.072 0.000 0.890 116 E CB -0.177 29.555 29.700 0.054 0.000 0.918 116 E HN 0.326 nan 8.360 nan 0.000 0.496 117 D N 1.113 121.524 120.400 0.018 0.000 2.352 117 D HA -0.057 4.649 4.640 0.111 0.000 0.238 117 D C -0.383 175.917 176.300 -0.001 0.000 1.286 117 D CA -0.104 53.896 54.000 -0.001 0.000 0.923 117 D CB 0.631 41.421 40.800 -0.016 0.000 1.146 117 D HN -0.174 nan 8.370 nan 0.000 0.471 118 D N 0.467 120.863 120.400 -0.007 0.000 2.317 118 D HA 0.349 5.055 4.640 0.111 0.000 0.252 118 D C -0.880 175.416 176.300 -0.006 0.000 1.174 118 D CA 0.022 54.017 54.000 -0.007 0.000 0.866 118 D CB 0.659 41.453 40.800 -0.010 0.000 1.127 118 D HN 0.123 nan 8.370 nan 0.000 0.467 119 L N 2.624 123.846 121.223 -0.001 0.000 2.543 119 L HA 0.187 4.593 4.340 0.111 0.000 0.265 119 L C 0.208 177.073 176.870 -0.009 0.000 0.945 119 L CA -0.348 54.499 54.840 0.011 0.000 0.869 119 L CB 2.206 44.276 42.059 0.019 0.000 1.294 119 L HN 0.176 nan 8.230 nan 0.000 0.405 120 D N 2.410 122.802 120.400 -0.013 0.000 2.346 120 D HA 0.207 4.913 4.640 0.111 0.000 0.206 120 D C -0.520 175.576 176.300 -0.340 0.000 1.001 120 D CA 0.865 54.767 54.000 -0.163 0.000 0.871 120 D CB 0.308 41.009 40.800 -0.164 0.000 0.943 120 D HN 0.188 nan 8.370 nan 0.000 0.518 121 F N -0.079 119.891 119.950 0.033 0.000 2.608 121 F HA 0.427 5.021 4.527 0.111 0.000 0.309 121 F C -0.916 174.883 175.800 -0.002 0.000 1.103 121 F CA -1.338 56.673 58.000 0.018 0.000 0.954 121 F CB 2.337 41.419 39.000 0.136 0.000 1.267 121 F HN -0.336 nan 8.300 nan 0.000 0.444 122 V N 3.711 123.695 119.914 0.116 0.000 2.735 122 V HA 0.661 4.848 4.120 0.111 0.000 0.310 122 V C -1.788 174.134 176.094 -0.287 0.000 1.061 122 V CA -0.709 61.565 62.300 -0.043 0.000 0.913 122 V CB 2.070 33.866 31.823 -0.045 0.000 1.005 122 V HN 0.596 nan 8.190 nan 0.000 0.428 123 F N 5.606 125.441 119.950 -0.192 0.000 2.539 123 F HA 0.629 5.193 4.527 0.061 0.000 0.318 123 F C -0.937 174.728 175.800 -0.225 0.000 1.135 123 F CA -0.489 57.437 58.000 -0.124 0.000 0.915 123 F CB 1.992 40.955 39.000 -0.063 0.000 1.176 123 F HN 0.425 nan 8.300 nan 0.000 0.440 124 Y N 1.966 122.406 120.300 0.234 0.000 2.331 124 Y HA 0.266 4.814 4.550 -0.003 0.000 0.338 124 Y C 0.007 175.959 175.900 0.087 0.000 0.992 124 Y CA -0.967 57.212 58.100 0.131 0.000 1.121 124 Y CB 1.074 39.585 38.460 0.085 0.000 1.184 124 Y HN 0.408 nan 8.280 nan 0.000 0.469 125 D N 3.958 124.457 120.400 0.165 0.000 2.380 125 D HA 0.388 5.094 4.640 0.111 0.000 0.230 125 D C -1.325 174.960 176.300 -0.024 0.000 1.154 125 D CA 0.059 54.093 54.000 0.056 0.000 0.859 125 D CB 0.936 41.757 40.800 0.035 0.000 1.045 125 D HN 0.333 nan 8.370 nan 0.000 0.495 126 V N 4.616 124.414 119.914 -0.194 0.000 2.638 126 V HA 0.288 4.474 4.120 0.111 0.000 0.306 126 V C 0.223 176.115 176.094 -0.338 0.000 1.052 126 V CA -1.096 60.985 62.300 -0.366 0.000 0.885 126 V CB 1.942 33.153 31.823 -1.019 0.000 0.999 126 V HN 0.441 nan 8.190 nan 0.000 0.424 127 L N 3.459 124.573 121.223 -0.182 0.000 2.410 127 L HA 0.574 4.980 4.340 0.111 0.000 0.273 127 L C 1.217 177.988 176.870 -0.165 0.000 1.152 127 L CA 0.640 55.351 54.840 -0.215 0.000 0.855 127 L CB 1.095 42.938 42.059 -0.359 0.000 1.129 127 L HN 0.849 nan 8.230 nan 0.000 0.463 128 G N 2.870 111.660 108.800 -0.016 0.000 3.337 128 G HA2 -0.010 4.017 3.960 0.111 0.000 0.246 128 G HA3 -0.010 4.017 3.960 0.111 0.000 0.246 128 G C 0.743 175.648 174.900 0.008 0.000 1.131 128 G CA -0.024 45.139 45.100 0.106 0.000 0.773 128 G HN 0.783 nan 8.290 nan 0.000 0.544 129 D N 0.424 120.771 120.400 -0.088 0.000 2.078 129 D HA -0.076 4.630 4.640 0.111 0.000 0.193 129 D C 0.798 177.090 176.300 -0.013 0.000 0.990 129 D CA 1.008 54.980 54.000 -0.045 0.000 0.827 129 D CB 0.219 40.964 40.800 -0.093 0.000 0.975 129 D HN 0.075 nan 8.370 nan 0.000 0.451 130 V N 1.933 121.789 119.914 -0.096 0.000 2.394 130 V HA 0.182 4.369 4.120 0.111 0.000 0.282 130 V C 0.187 176.318 176.094 0.063 0.000 1.031 130 V CA -0.486 61.821 62.300 0.011 0.000 0.881 130 V CB 2.001 33.853 31.823 0.048 0.000 0.982 130 V HN -0.129 nan 8.190 nan 0.000 0.451 131 V N 5.025 125.000 119.914 0.101 0.000 2.239 131 V HA 0.317 4.503 4.120 0.111 0.000 0.267 131 V C 0.291 176.471 176.094 0.144 0.000 1.056 131 V CA -0.489 61.892 62.300 0.135 0.000 0.830 131 V CB 0.341 32.198 31.823 0.056 0.000 1.090 131 V HN 1.080 nan 8.190 nan 0.000 0.459 132 C N 1.563 120.995 119.300 0.219 0.000 2.656 132 C HA 0.881 5.408 4.460 0.111 0.000 0.404 132 C C 2.071 177.158 174.990 0.161 0.000 1.423 132 C CA 0.168 59.291 59.018 0.175 0.000 1.784 132 C CB 1.188 29.043 27.740 0.192 0.000 2.093 132 C HN 0.728 nan 8.230 nan 0.000 0.492 133 G N 0.505 109.371 108.800 0.110 0.000 2.442 133 G HA2 0.083 4.109 3.960 0.111 0.000 0.219 133 G HA3 0.083 4.109 3.960 0.111 0.000 0.219 133 G C 1.463 176.375 174.900 0.021 0.000 1.141 133 G CA 1.316 46.463 45.100 0.079 0.000 0.763 133 G HN 1.350 nan 8.290 nan 0.000 0.554 134 G N 0.531 109.320 108.800 -0.019 0.000 2.480 134 G HA2 -0.188 3.838 3.960 0.111 0.000 0.216 134 G HA3 -0.188 3.838 3.960 0.111 0.000 0.216 134 G C 1.541 176.249 174.900 -0.320 0.000 1.200 134 G CA 0.801 45.782 45.100 -0.199 0.000 0.782 134 G HN 0.390 nan 8.290 nan 0.000 0.554 135 F N 1.258 121.245 119.950 0.060 0.000 2.661 135 F HA 0.317 4.884 4.527 0.065 0.000 0.298 135 F C 2.642 178.542 175.800 0.167 0.000 1.137 135 F CA 0.493 58.549 58.000 0.094 0.000 1.454 135 F CB 0.332 39.407 39.000 0.126 0.000 1.103 135 F HN 0.229 nan 8.300 nan 0.000 0.577 136 A N -0.713 122.236 122.820 0.215 0.000 2.307 136 A HA 0.058 4.444 4.320 0.111 0.000 0.218 136 A C 1.891 179.452 177.584 -0.039 0.000 1.228 136 A CA 0.074 52.184 52.037 0.122 0.000 0.857 136 A CB -0.534 18.524 19.000 0.097 0.000 0.897 136 A HN 0.250 nan 8.150 nan 0.000 0.495 137 M N 1.038 120.603 119.600 -0.060 0.000 2.106 137 M HA -0.072 4.474 4.480 0.111 0.000 0.259 137 M C -1.141 175.046 176.300 -0.189 0.000 1.068 137 M CA 1.815 57.033 55.300 -0.136 0.000 1.100 137 M CB -1.002 31.519 32.600 -0.133 0.000 1.351 137 M HN 0.159 nan 8.290 nan 0.000 0.404 138 P HA -0.023 nan 4.420 nan 0.000 0.223 138 P C 1.450 178.602 177.300 -0.248 0.000 1.151 138 P CA 1.176 64.098 63.100 -0.298 0.000 0.787 138 P CB -0.131 31.290 31.700 -0.466 0.000 0.788 139 I N -0.956 119.476 120.570 -0.230 0.000 2.339 139 I HA -0.105 4.132 4.170 0.111 0.000 0.245 139 I C 2.659 178.418 176.117 -0.596 0.000 1.096 139 I CA 0.885 61.994 61.300 -0.319 0.000 1.408 139 I CB -0.254 37.583 38.000 -0.272 0.000 1.092 139 I HN -0.150 nan 8.210 nan 0.000 0.423 140 R N 1.213 121.250 120.500 -0.772 0.000 2.081 140 R HA -0.138 4.268 4.340 0.111 0.000 0.235 140 R C 1.271 177.330 176.300 -0.403 0.000 1.131 140 R CA 1.333 56.882 56.100 -0.919 0.000 0.960 140 R CB 0.104 30.078 30.300 -0.542 0.000 0.856 140 R HN 0.174 nan 8.270 nan 0.000 0.436 141 E N 0.808 120.843 120.200 -0.275 0.000 2.368 141 E HA -0.021 4.395 4.350 0.111 0.000 0.188 141 E C -0.417 176.087 176.600 -0.159 0.000 1.061 141 E CA -0.124 56.171 56.400 -0.174 0.000 0.933 141 E CB -0.249 29.364 29.700 -0.144 0.000 1.091 141 E HN 0.309 nan 8.360 nan 0.000 0.458 142 N N 1.366 119.960 118.700 -0.177 0.000 2.708 142 N HA -0.205 4.601 4.740 0.111 0.000 0.251 142 N C 0.657 176.092 175.510 -0.124 0.000 1.017 142 N CA 0.461 53.431 53.050 -0.134 0.000 0.742 142 N CB -0.196 38.238 38.487 -0.087 0.000 0.943 142 N HN -0.024 nan 8.380 nan 0.000 0.539 143 K N -0.980 119.322 120.400 -0.163 0.000 2.393 143 K HA 0.304 4.691 4.320 0.111 0.000 0.193 143 K C -0.080 176.468 176.600 -0.087 0.000 1.026 143 K CA 0.747 56.941 56.287 -0.154 0.000 1.064 143 K CB 0.566 32.919 32.500 -0.244 0.000 0.833 143 K HN 0.379 nan 8.250 nan 0.000 0.521 144 A N 0.971 123.735 122.820 -0.095 0.000 2.411 144 A HA 0.372 4.758 4.320 0.111 0.000 0.285 144 A C 0.073 177.647 177.584 -0.016 0.000 1.129 144 A CA -0.484 51.557 52.037 0.006 0.000 0.736 144 A CB 1.254 20.261 19.000 0.012 0.000 1.186 144 A HN -0.093 nan 8.150 nan 0.000 0.445 145 Q N 0.848 120.650 119.800 0.003 0.000 2.250 145 Q HA 0.084 4.490 4.340 0.111 0.000 0.200 145 Q C -0.196 175.777 176.000 -0.046 0.000 0.941 145 Q CA 1.407 57.199 55.803 -0.019 0.000 0.872 145 Q CB 0.357 29.093 28.738 -0.003 0.000 0.965 145 Q HN 0.831 nan 8.270 nan 0.000 0.480 146 E N 0.492 120.662 120.200 -0.050 0.000 2.207 146 E HA 0.248 4.664 4.350 0.111 0.000 0.250 146 E C -0.900 175.498 176.600 -0.337 0.000 0.890 146 E CA -0.347 55.938 56.400 -0.192 0.000 0.749 146 E CB 1.315 30.967 29.700 -0.080 0.000 1.193 146 E HN 0.045 nan 8.360 nan 0.000 0.423 147 I N 3.180 123.524 120.570 -0.376 0.000 2.342 147 I HA 0.181 4.418 4.170 0.111 0.000 0.291 147 I C -0.516 175.314 176.117 -0.478 0.000 1.010 147 I CA -0.550 60.600 61.300 -0.250 0.000 1.308 147 I CB -0.108 37.782 38.000 -0.182 0.000 1.400 147 I HN 0.464 nan 8.210 nan 0.000 0.488 148 Y N 6.290 126.701 120.300 0.186 0.000 2.388 148 Y HA 0.463 5.071 4.550 0.096 0.000 0.328 148 Y C 0.340 176.342 175.900 0.171 0.000 0.963 148 Y CA -0.669 57.531 58.100 0.166 0.000 1.240 148 Y CB 1.163 39.740 38.460 0.196 0.000 1.118 148 Y HN 0.338 nan 8.280 nan 0.000 0.484 149 I N 4.615 125.322 120.570 0.228 0.000 2.312 149 I HA 0.252 4.489 4.170 0.111 0.000 0.291 149 I C -0.314 175.899 176.117 0.160 0.000 1.031 149 I CA -0.775 60.633 61.300 0.179 0.000 1.293 149 I CB 0.570 38.628 38.000 0.097 0.000 1.403 149 I HN 0.209 nan 8.210 nan 0.000 0.484 150 V N 6.288 126.291 119.914 0.149 0.000 2.583 150 V HA 0.380 4.566 4.120 0.111 0.000 0.287 150 V C 0.391 176.530 176.094 0.075 0.000 1.051 150 V CA -0.253 62.108 62.300 0.101 0.000 1.010 150 V CB 0.881 32.754 31.823 0.083 0.000 0.988 150 V HN 1.081 nan 8.190 nan 0.000 0.478 151 C N 1.896 121.226 119.300 0.051 0.000 3.254 151 C HA 0.988 5.514 4.460 0.111 0.000 0.374 151 C C -0.359 174.645 174.990 0.023 0.000 1.710 151 C CA -0.212 58.830 59.018 0.040 0.000 1.149 151 C CB 1.276 29.044 27.740 0.046 0.000 2.019 151 C HN 1.131 nan 8.230 nan 0.000 0.427 152 S N -1.273 114.442 115.700 0.026 0.000 2.615 152 S HA 0.628 5.164 4.470 0.111 0.000 0.268 152 S C -0.443 174.178 174.600 0.034 0.000 1.146 152 S CA 0.151 58.367 58.200 0.027 0.000 0.818 152 S CB 0.553 63.760 63.200 0.011 0.000 1.111 152 S HN 2.446 nan 8.310 nan 0.000 0.465 153 G N 0.505 109.332 108.800 0.045 0.000 2.821 153 G HA2 0.470 4.497 3.960 0.111 0.000 0.289 153 G HA3 0.470 4.497 3.960 0.111 0.000 0.289 153 G C -0.221 174.700 174.900 0.034 0.000 0.771 153 G CA 0.133 45.254 45.100 0.035 0.000 1.908 153 G HN 0.680 nan 8.290 nan 0.000 0.539 154 E N 2.634 122.851 120.200 0.029 0.000 2.422 154 E HA 0.093 4.510 4.350 0.111 0.000 0.289 154 E C 0.781 177.400 176.600 0.032 0.000 0.985 154 E CA -0.781 55.635 56.400 0.027 0.000 0.812 154 E CB 1.378 31.092 29.700 0.023 0.000 1.226 154 E HN 0.142 nan 8.360 nan 0.000 0.419 155 M N 3.926 123.543 119.600 0.028 0.000 2.352 155 M HA -0.226 4.321 4.480 0.111 0.000 0.260 155 M C 1.638 177.973 176.300 0.059 0.000 1.068 155 M CA 2.406 57.727 55.300 0.034 0.000 1.082 155 M CB -0.698 31.906 32.600 0.007 0.000 1.262 155 M HN 0.749 nan 8.290 nan 0.000 0.444 156 M N -0.028 119.590 119.600 0.031 0.000 2.144 156 M HA -0.102 4.444 4.480 0.111 0.000 0.260 156 M C 2.102 178.469 176.300 0.111 0.000 1.067 156 M CA 2.146 57.477 55.300 0.051 0.000 1.095 156 M CB -1.229 31.371 32.600 -0.000 0.000 1.365 156 M HN 0.513 nan 8.290 nan 0.000 0.406 157 A N -1.247 121.618 122.820 0.074 0.000 1.968 157 A HA -0.125 4.262 4.320 0.111 0.000 0.217 157 A C 2.165 179.795 177.584 0.077 0.000 1.169 157 A CA 1.482 53.561 52.037 0.069 0.000 0.638 157 A CB -0.516 18.511 19.000 0.045 0.000 0.812 157 A HN 0.523 nan 8.150 nan 0.000 0.446 158 M N -2.529 117.121 119.600 0.082 0.000 2.160 158 M HA -0.040 4.506 4.480 0.111 0.000 0.264 158 M C 2.194 178.553 176.300 0.098 0.000 1.073 158 M CA 1.591 56.934 55.300 0.071 0.000 1.142 158 M CB -0.487 32.148 32.600 0.058 0.000 1.358 158 M HN 0.596 nan 8.290 nan 0.000 0.422 159 Y N 1.287 121.588 120.300 0.002 0.000 2.040 159 Y HA -0.381 4.235 4.550 0.109 0.000 0.275 159 Y C 2.457 178.359 175.900 0.004 0.000 1.171 159 Y CA 2.150 60.251 58.100 0.003 0.000 1.123 159 Y CB -0.392 38.069 38.460 0.003 0.000 0.963 159 Y HN 0.208 nan 8.280 nan 0.000 0.493 160 A N 0.719 123.627 122.820 0.146 0.000 1.884 160 A HA -0.315 4.072 4.320 0.111 0.000 0.219 160 A C 2.428 179.998 177.584 -0.024 0.000 1.197 160 A CA 2.714 54.781 52.037 0.049 0.000 0.637 160 A CB -1.801 17.260 19.000 0.102 0.000 0.827 160 A HN 0.735 nan 8.150 nan 0.000 0.450 161 A N -0.104 122.720 122.820 0.006 0.000 1.917 161 A HA -0.279 4.107 4.320 0.111 0.000 0.219 161 A C 2.097 179.648 177.584 -0.055 0.000 1.182 161 A CA 2.057 54.091 52.037 -0.006 0.000 0.633 161 A CB -0.840 18.170 19.000 0.016 0.000 0.819 161 A HN 0.761 nan 8.150 nan 0.000 0.448 162 N N -0.378 118.271 118.700 -0.085 0.000 2.142 162 N HA -0.163 4.643 4.740 0.111 0.000 0.186 162 N C 1.468 176.877 175.510 -0.168 0.000 1.023 162 N CA 1.659 54.639 53.050 -0.118 0.000 0.852 162 N CB -0.241 38.174 38.487 -0.121 0.000 0.998 162 N HN 0.596 nan 8.380 nan 0.000 0.424 163 N N 0.405 118.952 118.700 -0.254 0.000 2.270 163 N HA 0.027 4.834 4.740 0.111 0.000 0.181 163 N C 1.787 177.207 175.510 -0.150 0.000 1.016 163 N CA 0.727 53.627 53.050 -0.250 0.000 0.870 163 N CB 0.062 38.331 38.487 -0.363 0.000 0.979 163 N HN 0.279 nan 8.380 nan 0.000 0.431 164 I N 0.032 120.523 120.570 -0.131 0.000 2.226 164 I HA -0.229 4.007 4.170 0.111 0.000 0.245 164 I C 1.932 177.956 176.117 -0.156 0.000 1.100 164 I CA 0.862 62.067 61.300 -0.158 0.000 1.374 164 I CB -0.200 37.696 38.000 -0.174 0.000 1.057 164 I HN 0.083 nan 8.210 nan 0.000 0.413 165 S N 0.716 116.342 115.700 -0.123 0.000 2.382 165 S HA -0.176 4.361 4.470 0.111 0.000 0.228 165 S C 1.900 176.447 174.600 -0.087 0.000 1.027 165 S CA 1.232 59.372 58.200 -0.099 0.000 0.991 165 S CB -0.227 62.926 63.200 -0.078 0.000 0.823 165 S HN 0.404 nan 8.310 nan 0.000 0.469 166 K N 0.769 121.114 120.400 -0.092 0.000 2.152 166 K HA -0.060 4.327 4.320 0.111 0.000 0.206 166 K C 2.268 178.828 176.600 -0.065 0.000 1.048 166 K CA 1.137 57.376 56.287 -0.080 0.000 0.933 166 K CB -0.436 32.012 32.500 -0.087 0.000 0.721 166 K HN 0.442 nan 8.250 nan 0.000 0.447 167 G N 1.261 110.031 108.800 -0.051 0.000 2.448 167 G HA2 -0.163 3.864 3.960 0.111 0.000 0.218 167 G HA3 -0.163 3.864 3.960 0.111 0.000 0.218 167 G C 1.467 176.410 174.900 0.072 0.000 1.135 167 G CA 0.298 45.409 45.100 0.019 0.000 0.784 167 G HN 0.128 nan 8.290 nan 0.000 0.543 168 I N 0.331 120.894 120.570 -0.012 0.000 2.353 168 I HA -0.102 4.134 4.170 0.111 0.000 0.248 168 I C 2.693 178.810 176.117 0.000 0.000 1.119 168 I CA 0.218 61.516 61.300 -0.004 0.000 1.417 168 I CB -0.117 37.843 38.000 -0.066 0.000 1.078 168 I HN -0.004 nan 8.210 nan 0.000 0.421 169 V N 0.985 120.877 119.914 -0.036 0.000 2.255 169 V HA -0.342 3.845 4.120 0.111 0.000 0.247 169 V C 2.542 178.583 176.094 -0.087 0.000 1.051 169 V CA 2.027 64.294 62.300 -0.054 0.000 1.018 169 V CB -0.604 31.181 31.823 -0.062 0.000 0.641 169 V HN 0.383 nan 8.190 nan 0.000 0.445 170 K N -0.953 119.357 120.400 -0.150 0.000 2.097 170 K HA -0.157 4.229 4.320 0.111 0.000 0.206 170 K C 1.383 177.747 176.600 -0.393 0.000 1.049 170 K CA 1.588 57.686 56.287 -0.314 0.000 0.933 170 K CB -0.112 32.102 32.500 -0.477 0.000 0.717 170 K HN 0.575 nan 8.250 nan 0.000 0.442 171 Y N -0.452 119.819 120.300 -0.049 0.000 2.645 171 Y HA 0.248 4.869 4.550 0.118 0.000 0.307 171 Y C 1.240 177.113 175.900 -0.046 0.000 1.151 171 Y CA -0.186 57.886 58.100 -0.046 0.000 1.291 171 Y CB 0.122 38.551 38.460 -0.052 0.000 1.135 171 Y HN 0.097 nan 8.280 nan 0.000 0.523 172 A N 0.211 123.052 122.820 0.035 0.000 1.930 172 A HA -0.123 4.264 4.320 0.111 0.000 0.215 172 A C 2.080 179.670 177.584 0.010 0.000 1.176 172 A CA 1.322 53.368 52.037 0.015 0.000 0.632 172 A CB -0.184 18.808 19.000 -0.013 0.000 0.819 172 A HN 0.422 nan 8.150 nan 0.000 0.445 173 N N 0.551 119.248 118.700 -0.005 0.000 2.207 173 N HA -0.116 4.690 4.740 0.111 0.000 0.182 173 N C 2.040 177.554 175.510 0.007 0.000 1.020 173 N CA 1.702 54.746 53.050 -0.010 0.000 0.858 173 N CB -0.287 38.180 38.487 -0.033 0.000 0.991 173 N HN 0.610 nan 8.380 nan 0.000 0.427 174 S N -0.430 115.287 115.700 0.029 0.000 2.428 174 S HA 0.152 4.688 4.470 0.111 0.000 0.230 174 S C 1.127 175.755 174.600 0.046 0.000 1.014 174 S CA 0.720 58.950 58.200 0.051 0.000 0.957 174 S CB 0.194 63.461 63.200 0.112 0.000 0.784 174 S HN 0.351 nan 8.310 nan 0.000 0.499 175 G N 0.568 109.397 108.800 0.048 0.000 2.871 175 G HA2 0.456 4.483 3.960 0.111 0.000 0.282 175 G HA3 0.456 4.483 3.960 0.111 0.000 0.282 175 G C -0.176 174.732 174.900 0.013 0.000 1.212 175 G CA 0.048 45.162 45.100 0.023 0.000 0.812 175 G HN 0.503 nan 8.290 nan 0.000 0.547 176 S N -0.650 115.050 115.700 -0.000 0.000 2.575 176 S HA 0.357 4.893 4.470 0.111 0.000 0.237 176 S C 0.237 174.829 174.600 -0.013 0.000 0.975 176 S CA -0.218 57.978 58.200 -0.007 0.000 0.960 176 S CB 0.350 63.544 63.200 -0.011 0.000 0.822 176 S HN 0.492 nan 8.310 nan 0.000 0.472 177 V N 2.307 122.215 119.914 -0.011 0.000 2.470 177 V HA 0.453 4.639 4.120 0.111 0.000 0.276 177 V C 0.335 176.412 176.094 -0.028 0.000 1.040 177 V CA 0.016 62.300 62.300 -0.027 0.000 1.008 177 V CB 0.248 32.053 31.823 -0.030 0.000 0.990 177 V HN 0.436 nan 8.190 nan 0.000 0.477 178 R N 3.147 123.616 120.500 -0.052 0.000 2.651 178 R HA 0.569 4.975 4.340 0.111 0.000 0.278 178 R C -1.198 175.038 176.300 -0.107 0.000 1.010 178 R CA -0.922 55.142 56.100 -0.060 0.000 0.896 178 R CB 1.806 32.082 30.300 -0.039 0.000 1.211 178 R HN 0.620 nan 8.270 nan 0.000 0.456 179 L N 3.147 124.307 121.223 -0.105 0.000 2.410 179 L HA 0.365 4.771 4.340 0.111 0.000 0.273 179 L C 0.814 177.594 176.870 -0.151 0.000 1.144 179 L CA 0.845 55.598 54.840 -0.145 0.000 0.863 179 L CB 1.075 43.078 42.059 -0.093 0.000 1.140 179 L HN 0.810 nan 8.230 nan 0.000 0.463 180 G N 3.696 112.301 108.800 -0.325 0.000 2.662 180 G HA2 0.396 4.422 3.960 0.111 0.000 0.215 180 G HA3 0.396 4.422 3.960 0.111 0.000 0.215 180 G C 0.348 175.288 174.900 0.067 0.000 1.310 180 G CA 0.484 45.450 45.100 -0.223 0.000 0.849 180 G HN 1.085 nan 8.290 nan 0.000 0.568 181 G N -1.804 107.111 108.800 0.192 0.000 2.608 181 G HA2 0.508 4.535 3.960 0.111 0.000 0.291 181 G HA3 0.508 4.535 3.960 0.111 0.000 0.291 181 G C -1.283 173.754 174.900 0.229 0.000 1.425 181 G CA -0.895 44.337 45.100 0.220 0.000 0.787 181 G HN 0.364 nan 8.290 nan 0.000 0.484 182 L N -0.118 121.199 121.223 0.157 0.000 2.379 182 L HA 0.623 5.030 4.340 0.111 0.000 0.269 182 L C -0.298 176.662 176.870 0.149 0.000 1.084 182 L CA -0.740 54.183 54.840 0.137 0.000 0.802 182 L CB 1.419 43.530 42.059 0.086 0.000 1.175 182 L HN 0.282 nan 8.230 nan 0.000 0.448 183 I N 1.301 121.950 120.570 0.131 0.000 2.447 183 I HA 0.219 4.456 4.170 0.111 0.000 0.287 183 I C -0.580 175.572 176.117 0.058 0.000 1.023 183 I CA -0.373 60.990 61.300 0.106 0.000 1.083 183 I CB 2.195 40.256 38.000 0.102 0.000 1.245 183 I HN 0.554 nan 8.210 nan 0.000 0.434 184 C N 6.637 125.957 119.300 0.033 0.000 2.285 184 C HA 0.354 4.881 4.460 0.111 0.000 0.335 184 C C 0.128 174.993 174.990 -0.209 0.000 1.267 184 C CA -0.366 58.645 59.018 -0.012 0.000 1.762 184 C CB -0.304 27.527 27.740 0.151 0.000 2.365 184 C HN 0.750 nan 8.230 nan 0.000 0.527 185 N N 4.034 122.634 118.700 -0.166 0.000 2.546 185 N HA 0.118 4.924 4.740 0.111 0.000 0.238 185 N C -0.281 175.084 175.510 -0.241 0.000 0.984 185 N CA 0.244 53.160 53.050 -0.223 0.000 0.935 185 N CB 1.480 39.912 38.487 -0.092 0.000 1.122 185 N HN 0.810 nan 8.380 nan 0.000 0.510 186 S N 2.378 117.797 115.700 -0.469 0.000 2.593 186 S HA -0.045 4.491 4.470 0.111 0.000 0.300 186 S C 1.250 175.788 174.600 -0.103 0.000 1.267 186 S CA 0.248 58.269 58.200 -0.298 0.000 1.065 186 S CB 0.430 63.397 63.200 -0.388 0.000 0.807 186 S HN 0.568 nan 8.310 nan 0.000 0.499 187 R N 2.868 123.360 120.500 -0.013 0.000 2.397 187 R HA 0.304 4.710 4.340 0.111 0.000 0.241 187 R C 0.616 176.934 176.300 0.030 0.000 0.914 187 R CA 0.289 56.393 56.100 0.007 0.000 1.071 187 R CB -0.153 30.159 30.300 0.020 0.000 1.116 187 R HN 0.835 nan 8.270 nan 0.000 0.524 188 N N -0.104 118.633 118.700 0.061 0.000 2.778 188 N HA -0.167 4.640 4.740 0.111 0.000 0.249 188 N C -0.902 174.650 175.510 0.069 0.000 1.069 188 N CA 1.713 54.809 53.050 0.077 0.000 0.831 188 N CB -1.552 36.963 38.487 0.046 0.000 1.142 188 N HN 0.423 nan 8.380 nan 0.000 0.573 189 T N -2.089 112.507 114.554 0.070 0.000 2.919 189 T HA 0.195 4.611 4.350 0.111 0.000 0.302 189 T C 1.161 175.905 174.700 0.073 0.000 1.031 189 T CA -0.390 61.747 62.100 0.061 0.000 1.127 189 T CB 1.529 70.430 68.868 0.056 0.000 0.952 189 T HN -0.054 nan 8.240 nan 0.000 0.540 190 D N 1.896 122.331 120.400 0.058 0.000 2.435 190 D HA -0.196 4.510 4.640 0.111 0.000 0.206 190 D C 1.727 178.058 176.300 0.050 0.000 1.055 190 D CA 1.692 55.723 54.000 0.051 0.000 0.908 190 D CB 0.009 40.835 40.800 0.043 0.000 1.151 190 D HN 0.830 nan 8.370 nan 0.000 0.479 191 R N 0.649 121.193 120.500 0.073 0.000 3.130 191 R HA 0.195 4.601 4.340 0.111 0.000 0.348 191 R C 0.799 177.153 176.300 0.091 0.000 1.241 191 R CA -0.101 56.044 56.100 0.074 0.000 1.141 191 R CB -0.233 30.134 30.300 0.113 0.000 1.453 191 R HN 0.360 nan 8.270 nan 0.000 0.590 192 E N 1.363 121.602 120.200 0.066 0.000 2.204 192 E HA -0.236 4.180 4.350 0.111 0.000 0.194 192 E C 0.650 177.271 176.600 0.035 0.000 0.989 192 E CA 1.410 57.852 56.400 0.070 0.000 0.824 192 E CB -0.026 29.759 29.700 0.140 0.000 0.756 192 E HN 0.528 nan 8.360 nan 0.000 0.477 193 D N 1.781 122.131 120.400 -0.084 0.000 2.144 193 D HA -0.236 4.471 4.640 0.111 0.000 0.199 193 D C 1.580 177.808 176.300 -0.119 0.000 0.984 193 D CA 1.291 55.153 54.000 -0.229 0.000 0.834 193 D CB -0.344 40.004 40.800 -0.755 0.000 0.955 193 D HN 0.446 nan 8.370 nan 0.000 0.465 194 E N 0.038 120.196 120.200 -0.070 0.000 2.047 194 E HA -0.099 4.317 4.350 0.111 0.000 0.191 194 E C 2.249 178.686 176.600 -0.272 0.000 0.987 194 E CA 0.421 56.823 56.400 0.003 0.000 0.799 194 E CB -0.198 29.680 29.700 0.297 0.000 0.752 194 E HN 0.145 nan 8.360 nan 0.000 0.449 195 L N 1.414 122.335 121.223 -0.503 0.000 2.013 195 L HA -0.217 4.189 4.340 0.111 0.000 0.212 195 L C 2.015 178.620 176.870 -0.440 0.000 1.073 195 L CA 1.687 56.008 54.840 -0.865 0.000 0.753 195 L CB -0.324 41.466 42.059 -0.449 0.000 0.890 195 L HN 0.134 nan 8.230 nan 0.000 0.432 196 I N -0.574 119.878 120.570 -0.197 0.000 2.546 196 I HA -0.194 4.042 4.170 0.111 0.000 0.255 196 I C 2.515 178.588 176.117 -0.074 0.000 1.163 196 I CA 1.095 62.342 61.300 -0.089 0.000 1.457 196 I CB -0.919 37.086 38.000 0.008 0.000 1.092 196 I HN 0.317 nan 8.210 nan 0.000 0.434 197 I N 0.897 121.416 120.570 -0.085 0.000 2.353 197 I HA -0.199 4.037 4.170 0.111 0.000 0.248 197 I C 2.714 178.793 176.117 -0.063 0.000 1.119 197 I CA 1.058 62.331 61.300 -0.044 0.000 1.417 197 I CB -0.440 37.546 38.000 -0.023 0.000 1.078 197 I HN 0.080 nan 8.210 nan 0.000 0.421 198 A N 0.881 123.613 122.820 -0.147 0.000 1.908 198 A HA -0.221 4.166 4.320 0.111 0.000 0.218 198 A C 2.269 179.805 177.584 -0.081 0.000 1.181 198 A CA 1.630 53.595 52.037 -0.120 0.000 0.627 198 A CB -0.741 18.096 19.000 -0.273 0.000 0.818 198 A HN 0.384 nan 8.150 nan 0.000 0.445 199 L N -0.429 120.731 121.223 -0.106 0.000 2.056 199 L HA 0.016 4.422 4.340 0.111 0.000 0.207 199 L C 2.701 179.555 176.870 -0.027 0.000 1.078 199 L CA 2.076 56.881 54.840 -0.059 0.000 0.749 199 L CB -0.754 41.270 42.059 -0.058 0.000 0.901 199 L HN 0.329 nan 8.230 nan 0.000 0.433 200 A N 0.032 122.840 122.820 -0.019 0.000 1.940 200 A HA -0.268 4.118 4.320 0.111 0.000 0.219 200 A C 2.200 179.788 177.584 0.008 0.000 1.176 200 A CA 1.896 53.936 52.037 0.005 0.000 0.631 200 A CB -1.055 17.957 19.000 0.020 0.000 0.814 200 A HN 0.748 nan 8.150 nan 0.000 0.446 201 N N -0.817 117.885 118.700 0.004 0.000 2.250 201 N HA -0.127 4.679 4.740 0.111 0.000 0.181 201 N C 1.351 176.866 175.510 0.009 0.000 1.017 201 N CA 1.128 54.185 53.050 0.012 0.000 0.866 201 N CB -0.278 38.219 38.487 0.017 0.000 0.985 201 N HN 0.251 nan 8.380 nan 0.000 0.429 202 K N 0.734 121.135 120.400 0.003 0.000 2.283 202 K HA 0.071 4.457 4.320 0.111 0.000 0.202 202 K C 1.985 178.584 176.600 -0.001 0.000 1.048 202 K CA 0.325 56.614 56.287 0.003 0.000 0.948 202 K CB 0.074 32.575 32.500 0.002 0.000 0.742 202 K HN 0.355 nan 8.250 nan 0.000 0.458 203 L N -0.878 120.343 121.223 -0.004 0.000 2.375 203 L HA 0.069 4.475 4.340 0.111 0.000 0.215 203 L C 1.235 178.103 176.870 -0.004 0.000 1.108 203 L CA 0.653 55.488 54.840 -0.009 0.000 0.830 203 L CB -0.037 42.015 42.059 -0.012 0.000 0.959 203 L HN 0.337 nan 8.230 nan 0.000 0.457 204 G N -0.034 108.769 108.800 0.004 0.000 2.144 204 G HA2 -0.239 3.787 3.960 0.111 0.000 0.218 204 G HA3 -0.239 3.787 3.960 0.111 0.000 0.218 204 G C 0.305 175.214 174.900 0.014 0.000 0.988 204 G CA 0.339 45.444 45.100 0.008 0.000 0.659 204 G HN 0.269 nan 8.290 nan 0.000 0.522 205 T N -0.224 114.341 114.554 0.018 0.000 2.889 205 T HA 0.659 5.075 4.350 0.111 0.000 0.278 205 T C -0.027 174.699 174.700 0.043 0.000 0.995 205 T CA 0.497 62.616 62.100 0.032 0.000 0.966 205 T CB 1.377 70.262 68.868 0.029 0.000 1.237 205 T HN 0.632 nan 8.240 nan 0.000 0.591 206 Q N 1.317 121.156 119.800 0.065 0.000 2.297 206 Q HA 0.392 4.798 4.340 0.111 0.000 0.269 206 Q C -0.863 175.187 176.000 0.084 0.000 1.051 206 Q CA -0.972 54.872 55.803 0.068 0.000 0.869 206 Q CB 1.355 30.139 28.738 0.076 0.000 1.346 206 Q HN 0.667 nan 8.270 nan 0.000 0.457 207 M N 4.017 123.663 119.600 0.077 0.000 2.435 207 M HA 0.164 4.711 4.480 0.111 0.000 0.344 207 M C 0.466 176.837 176.300 0.117 0.000 1.329 207 M CA -0.103 55.251 55.300 0.091 0.000 1.320 207 M CB -0.362 32.281 32.600 0.072 0.000 1.309 207 M HN 0.971 nan 8.290 nan 0.000 0.451 208 I N 3.114 123.769 120.570 0.141 0.000 2.315 208 I HA -0.238 3.999 4.170 0.111 0.000 0.251 208 I C 0.016 176.260 176.117 0.212 0.000 1.125 208 I CA 1.424 62.816 61.300 0.153 0.000 1.392 208 I CB 0.081 38.172 38.000 0.152 0.000 1.065 208 I HN 0.754 nan 8.210 nan 0.000 0.424 209 H N -1.907 117.210 119.070 0.079 0.000 3.037 209 H HA 0.260 4.881 4.556 0.109 0.000 0.336 209 H C -1.621 173.788 175.328 0.135 0.000 1.323 209 H CA -0.967 55.132 56.048 0.085 0.000 1.159 209 H CB 1.205 30.988 29.762 0.035 0.000 1.882 209 H HN -0.071 nan 8.280 nan 0.000 0.535 210 F N 4.245 123.803 119.950 -0.654 0.000 2.325 210 F HA 0.510 5.106 4.527 0.115 0.000 0.369 210 F C -1.208 174.303 175.800 -0.482 0.000 1.095 210 F CA -0.571 57.181 58.000 -0.413 0.000 1.082 210 F CB 0.456 39.284 39.000 -0.287 0.000 1.289 210 F HN 0.289 nan 8.300 nan 0.000 0.462 211 V N 8.551 128.108 119.914 -0.595 0.000 2.455 211 V HA 0.269 4.455 4.120 0.111 0.000 0.273 211 V C -1.926 173.783 176.094 -0.641 0.000 1.045 211 V CA -1.410 60.617 62.300 -0.456 0.000 0.976 211 V CB 0.613 32.307 31.823 -0.215 0.000 0.993 211 V HN 0.604 nan 8.190 nan 0.000 0.475 212 P HA 0.331 nan 4.420 nan 0.000 0.276 212 P C -0.734 176.447 177.300 -0.198 0.000 1.261 212 P CA -0.948 61.972 63.100 -0.300 0.000 0.800 212 P CB 0.600 32.239 31.700 -0.101 0.000 1.066 213 R N 1.671 122.102 120.500 -0.115 0.000 2.242 213 R HA 0.296 4.702 4.340 0.111 0.000 0.334 213 R C -0.675 175.603 176.300 -0.036 0.000 1.071 213 R CA 0.548 56.610 56.100 -0.064 0.000 0.922 213 R CB -1.014 29.266 30.300 -0.032 0.000 1.023 213 R HN 0.348 nan 8.270 nan 0.000 0.458 214 D N 2.139 122.522 120.400 -0.029 0.000 2.575 214 D HA 0.227 4.934 4.640 0.111 0.000 0.236 214 D C 0.058 176.358 176.300 -0.000 0.000 1.075 214 D CA -0.553 53.441 54.000 -0.010 0.000 0.860 214 D CB 1.660 42.455 40.800 -0.008 0.000 1.475 214 D HN 0.362 nan 8.370 nan 0.000 0.474 215 N N 0.805 119.506 118.700 0.003 0.000 2.409 215 N HA -0.071 4.736 4.740 0.111 0.000 0.179 215 N C 1.874 177.381 175.510 -0.005 0.000 1.032 215 N CA 0.270 53.319 53.050 -0.002 0.000 0.898 215 N CB 0.160 38.647 38.487 0.000 0.000 0.971 215 N HN 0.199 nan 8.380 nan 0.000 0.441 216 V N 0.487 120.411 119.914 0.017 0.000 2.313 216 V HA -0.294 3.892 4.120 0.111 0.000 0.253 216 V C 2.278 178.368 176.094 -0.006 0.000 1.070 216 V CA 1.486 63.807 62.300 0.036 0.000 1.057 216 V CB -0.545 31.322 31.823 0.073 0.000 0.653 216 V HN 0.094 nan 8.190 nan 0.000 0.450 217 V N 0.614 120.534 119.914 0.010 0.000 2.231 217 V HA -0.302 3.884 4.120 0.111 0.000 0.248 217 V C 2.518 178.574 176.094 -0.062 0.000 1.054 217 V CA 2.437 64.737 62.300 -0.000 0.000 1.015 217 V CB -0.843 30.997 31.823 0.028 0.000 0.638 217 V HN 0.746 nan 8.190 nan 0.000 0.444 218 Q N -0.096 119.666 119.800 -0.063 0.000 2.435 218 Q HA -0.094 4.312 4.340 0.111 0.000 0.207 218 Q C 2.072 177.989 176.000 -0.138 0.000 0.956 218 Q CA 0.893 56.645 55.803 -0.085 0.000 0.917 218 Q CB -0.416 28.288 28.738 -0.057 0.000 0.997 218 Q HN 0.577 nan 8.270 nan 0.000 0.497 219 R N 0.873 121.265 120.500 -0.180 0.000 2.062 219 R HA 0.048 4.454 4.340 0.111 0.000 0.229 219 R C 2.385 178.336 176.300 -0.581 0.000 1.128 219 R CA 1.248 57.166 56.100 -0.304 0.000 0.960 219 R CB -0.365 29.789 30.300 -0.243 0.000 0.855 219 R HN 0.336 nan 8.270 nan 0.000 0.432 220 A N 1.280 123.732 122.820 -0.614 0.000 1.933 220 A HA -0.185 4.201 4.320 0.111 0.000 0.218 220 A C 1.828 179.236 177.584 -0.293 0.000 1.175 220 A CA 1.347 53.029 52.037 -0.591 0.000 0.628 220 A CB -0.313 18.539 19.000 -0.247 0.000 0.814 220 A HN 0.316 nan 8.150 nan 0.000 0.444 221 E N -0.444 119.635 120.200 -0.201 0.000 2.204 221 E HA -0.115 4.302 4.350 0.111 0.000 0.194 221 E C 1.603 178.139 176.600 -0.108 0.000 0.989 221 E CA 0.637 56.963 56.400 -0.123 0.000 0.824 221 E CB -0.153 29.491 29.700 -0.093 0.000 0.756 221 E HN 0.510 nan 8.360 nan 0.000 0.477 222 I N 0.794 121.283 120.570 -0.134 0.000 2.614 222 I HA -0.189 4.047 4.170 0.111 0.000 0.258 222 I C 1.829 177.900 176.117 -0.076 0.000 1.189 222 I CA 1.242 62.485 61.300 -0.095 0.000 1.462 222 I CB -0.495 37.444 38.000 -0.101 0.000 1.092 222 I HN 0.048 nan 8.210 nan 0.000 0.442 223 R N 0.355 120.797 120.500 -0.098 0.000 2.317 223 R HA 0.147 4.554 4.340 0.111 0.000 0.208 223 R C 0.099 176.396 176.300 -0.005 0.000 0.914 223 R CA -0.156 55.915 56.100 -0.049 0.000 1.060 223 R CB 0.208 30.485 30.300 -0.039 0.000 1.015 223 R HN 0.142 nan 8.270 nan 0.000 0.498 224 R N 0.255 120.747 120.500 -0.013 0.000 3.332 224 R HA -0.144 4.262 4.340 0.111 0.000 0.263 224 R C -0.776 175.567 176.300 0.073 0.000 1.053 224 R CA 0.697 56.810 56.100 0.021 0.000 0.705 224 R CB -1.505 28.824 30.300 0.048 0.000 1.166 224 R HN 0.191 nan 8.270 nan 0.000 0.427 225 M N -0.546 119.063 119.600 0.015 0.000 2.619 225 M HA 0.324 4.871 4.480 0.111 0.000 0.297 225 M C 0.525 176.791 176.300 -0.056 0.000 1.229 225 M CA -0.889 54.422 55.300 0.019 0.000 0.860 225 M CB 2.425 35.057 32.600 0.053 0.000 1.741 225 M HN 0.160 nan 8.290 nan 0.000 0.462 226 T N -0.658 113.847 114.554 -0.083 0.000 2.860 226 T HA 0.207 4.624 4.350 0.111 0.000 0.299 226 T C 1.115 175.770 174.700 -0.075 0.000 1.045 226 T CA -0.868 61.160 62.100 -0.121 0.000 1.071 226 T CB 1.040 69.816 68.868 -0.152 0.000 0.985 226 T HN 0.423 nan 8.240 nan 0.000 0.537 227 V N 1.348 121.225 119.914 -0.061 0.000 2.358 227 V HA -0.129 4.057 4.120 0.111 0.000 0.246 227 V C 2.547 178.675 176.094 0.056 0.000 1.047 227 V CA 1.239 63.574 62.300 0.058 0.000 1.035 227 V CB -0.704 31.215 31.823 0.159 0.000 0.658 227 V HN 0.791 nan 8.190 nan 0.000 0.452 228 I N 0.050 120.617 120.570 -0.003 0.000 2.315 228 I HA -0.254 3.982 4.170 0.111 0.000 0.251 228 I C 2.448 178.498 176.117 -0.112 0.000 1.125 228 I CA 1.806 63.107 61.300 0.000 0.000 1.392 228 I CB -0.953 37.071 38.000 0.040 0.000 1.065 228 I HN 0.508 nan 8.210 nan 0.000 0.424 229 E N -0.507 119.531 120.200 -0.270 0.000 2.086 229 E HA -0.188 4.229 4.350 0.111 0.000 0.190 229 E C 2.225 178.742 176.600 -0.138 0.000 0.975 229 E CA 0.403 56.545 56.400 -0.429 0.000 0.813 229 E CB -0.024 29.286 29.700 -0.650 0.000 0.768 229 E HN 0.436 nan 8.360 nan 0.000 0.457 230 Y N 1.155 121.368 120.300 -0.146 0.000 2.113 230 Y HA -0.161 4.455 4.550 0.111 0.000 0.269 230 Y C 0.711 176.575 175.900 -0.058 0.000 1.098 230 Y CA 1.576 59.624 58.100 -0.086 0.000 1.083 230 Y CB 0.276 38.701 38.460 -0.058 0.000 0.997 230 Y HN -0.076 nan 8.280 nan 0.000 0.476 231 D N -0.186 120.170 120.400 -0.072 0.000 2.464 231 D HA 0.244 4.950 4.640 0.111 0.000 0.243 231 D C -2.251 174.033 176.300 -0.027 0.000 1.104 231 D CA -2.672 51.244 54.000 -0.140 0.000 0.883 231 D CB 1.439 42.176 40.800 -0.106 0.000 1.050 231 D HN -0.003 nan 8.370 nan 0.000 0.524 232 P HA -0.098 nan 4.420 nan 0.000 0.221 232 P C 0.644 177.953 177.300 0.015 0.000 1.145 232 P CA 1.076 64.180 63.100 0.006 0.000 0.795 232 P CB 0.327 32.030 31.700 0.006 0.000 0.775 233 K N -1.215 119.184 120.400 -0.002 0.000 2.356 233 K HA 0.216 4.603 4.320 0.111 0.000 0.195 233 K C 0.932 177.540 176.600 0.013 0.000 1.037 233 K CA -0.153 56.136 56.287 0.003 0.000 1.014 233 K CB 0.006 32.499 32.500 -0.011 0.000 0.815 233 K HN 0.050 nan 8.250 nan 0.000 0.507 234 A N 2.492 125.326 122.820 0.025 0.000 2.483 234 A HA -0.035 4.352 4.320 0.111 0.000 0.238 234 A C 1.123 178.724 177.584 0.028 0.000 1.070 234 A CA 0.005 52.062 52.037 0.033 0.000 0.770 234 A CB 0.297 19.332 19.000 0.058 0.000 1.008 234 A HN 0.230 nan 8.150 nan 0.000 0.497 235 K N 1.540 121.950 120.400 0.017 0.000 2.442 235 K HA -0.165 4.221 4.320 0.111 0.000 0.198 235 K C 1.210 177.800 176.600 -0.017 0.000 1.042 235 K CA 1.433 57.724 56.287 0.007 0.000 0.958 235 K CB -0.111 32.393 32.500 0.007 0.000 0.766 235 K HN 0.661 nan 8.250 nan 0.000 0.474 236 Q N 1.597 121.385 119.800 -0.021 0.000 2.079 236 Q HA 0.010 4.416 4.340 0.111 0.000 0.200 236 Q C 2.127 178.091 176.000 -0.059 0.000 0.974 236 Q CA 2.122 57.871 55.803 -0.091 0.000 0.840 236 Q CB -0.465 28.262 28.738 -0.019 0.000 0.898 236 Q HN 0.433 nan 8.270 nan 0.000 0.430 237 A N 0.010 122.882 122.820 0.086 0.000 1.940 237 A HA -0.191 4.195 4.320 0.111 0.000 0.219 237 A C 1.591 179.231 177.584 0.093 0.000 1.176 237 A CA 1.958 54.091 52.037 0.161 0.000 0.631 237 A CB -0.620 18.446 19.000 0.110 0.000 0.814 237 A HN 0.468 nan 8.150 nan 0.000 0.446 238 D N -0.970 119.448 120.400 0.029 0.000 2.355 238 D HA 0.000 4.707 4.640 0.111 0.000 0.218 238 D C 1.822 178.107 176.300 -0.025 0.000 1.004 238 D CA 0.336 54.341 54.000 0.010 0.000 0.880 238 D CB 0.159 40.966 40.800 0.011 0.000 0.911 238 D HN 0.350 nan 8.370 nan 0.000 0.528 239 E N -0.286 119.871 120.200 -0.072 0.000 2.051 239 E HA -0.112 4.305 4.350 0.111 0.000 0.189 239 E C 1.489 177.989 176.600 -0.167 0.000 0.979 239 E CA 0.815 57.162 56.400 -0.089 0.000 0.803 239 E CB -0.283 29.298 29.700 -0.198 0.000 0.761 239 E HN 0.438 nan 8.360 nan 0.000 0.451 240 Y N 1.029 121.312 120.300 -0.029 0.000 2.352 240 Y HA -0.047 4.573 4.550 0.116 0.000 0.292 240 Y C 2.464 178.300 175.900 -0.106 0.000 1.136 240 Y CA 0.724 58.780 58.100 -0.072 0.000 1.227 240 Y CB -0.275 38.154 38.460 -0.052 0.000 0.991 240 Y HN -0.035 nan 8.280 nan 0.000 0.545 241 R N -0.351 120.180 120.500 0.051 0.000 2.066 241 R HA -0.091 4.315 4.340 0.111 0.000 0.232 241 R C 2.509 178.764 176.300 -0.076 0.000 1.131 241 R CA 1.112 57.211 56.100 -0.002 0.000 0.955 241 R CB -0.526 29.778 30.300 0.008 0.000 0.851 241 R HN 0.281 nan 8.270 nan 0.000 0.432 242 A N 0.825 123.554 122.820 -0.151 0.000 1.978 242 A HA -0.162 4.224 4.320 0.111 0.000 0.220 242 A C 1.975 179.344 177.584 -0.359 0.000 1.170 242 A CA 1.116 53.001 52.037 -0.254 0.000 0.636 242 A CB -0.332 18.459 19.000 -0.348 0.000 0.810 242 A HN 0.252 nan 8.150 nan 0.000 0.448 243 L N -0.719 120.266 121.223 -0.397 0.000 2.102 243 L HA 0.183 4.589 4.340 0.111 0.000 0.202 243 L C 2.639 179.414 176.870 -0.158 0.000 1.076 243 L CA 1.953 56.630 54.840 -0.271 0.000 0.761 243 L CB -0.847 41.123 42.059 -0.148 0.000 0.921 243 L HN 0.276 nan 8.230 nan 0.000 0.444 244 A N -0.355 122.392 122.820 -0.122 0.000 1.978 244 A HA -0.186 4.201 4.320 0.111 0.000 0.220 244 A C 2.391 179.929 177.584 -0.077 0.000 1.170 244 A CA 1.466 53.432 52.037 -0.118 0.000 0.636 244 A CB -0.504 18.445 19.000 -0.086 0.000 0.810 244 A HN 0.435 nan 8.150 nan 0.000 0.448 245 R N -0.396 120.068 120.500 -0.061 0.000 2.056 245 R HA -0.038 4.368 4.340 0.111 0.000 0.227 245 R C 2.110 178.398 176.300 -0.020 0.000 1.149 245 R CA 1.493 57.578 56.100 -0.025 0.000 0.937 245 R CB -0.591 29.691 30.300 -0.030 0.000 0.835 245 R HN 0.496 nan 8.270 nan 0.000 0.430 246 K N 0.590 120.960 120.400 -0.049 0.000 2.286 246 K HA -0.105 4.282 4.320 0.111 0.000 0.203 246 K C 2.023 178.617 176.600 -0.009 0.000 1.045 246 K CA 0.853 57.127 56.287 -0.022 0.000 0.935 246 K CB 0.016 32.495 32.500 -0.035 0.000 0.737 246 K HN -0.016 nan 8.250 nan 0.000 0.460 247 V N 0.038 119.917 119.914 -0.059 0.000 2.283 247 V HA -0.188 3.998 4.120 0.111 0.000 0.243 247 V C 2.006 178.140 176.094 0.066 0.000 1.039 247 V CA 1.548 63.794 62.300 -0.091 0.000 1.016 247 V CB 0.009 31.693 31.823 -0.232 0.000 0.650 247 V HN 0.193 nan 8.190 nan 0.000 0.449 248 V N 0.380 120.366 119.914 0.120 0.000 2.626 248 V HA -0.194 3.993 4.120 0.111 0.000 0.252 248 V C 1.914 178.110 176.094 0.171 0.000 1.067 248 V CA 2.291 64.750 62.300 0.264 0.000 1.081 248 V CB -0.511 31.494 31.823 0.303 0.000 0.686 248 V HN 0.628 nan 8.190 nan 0.000 0.468 249 D N 0.085 120.551 120.400 0.110 0.000 2.347 249 D HA -0.006 4.700 4.640 0.111 0.000 0.215 249 D C 0.907 177.262 176.300 0.092 0.000 0.976 249 D CA 0.261 54.312 54.000 0.086 0.000 0.884 249 D CB -0.416 40.420 40.800 0.060 0.000 0.915 249 D HN 0.517 nan 8.370 nan 0.000 0.526 250 N N 1.315 120.084 118.700 0.116 0.000 2.513 250 N HA -0.024 4.782 4.740 0.111 0.000 0.268 250 N C 0.465 176.052 175.510 0.129 0.000 1.180 250 N CA 0.342 53.470 53.050 0.130 0.000 0.948 250 N CB 0.542 39.138 38.487 0.182 0.000 1.083 250 N HN -0.278 nan 8.380 nan 0.000 0.455 251 K N 2.809 123.271 120.400 0.103 0.000 2.589 251 K HA 0.128 4.514 4.320 0.111 0.000 0.198 251 K C -0.847 175.796 176.600 0.073 0.000 1.114 251 K CA -0.272 56.064 56.287 0.083 0.000 1.070 251 K CB 0.314 32.851 32.500 0.062 0.000 0.860 251 K HN 0.464 nan 8.250 nan 0.000 0.536 252 L N 2.494 123.769 121.223 0.086 0.000 2.270 252 L HA 0.384 4.790 4.340 0.111 0.000 0.286 252 L C -0.913 175.996 176.870 0.066 0.000 1.059 252 L CA -0.179 54.703 54.840 0.070 0.000 0.839 252 L CB -0.041 42.062 42.059 0.073 0.000 1.221 252 L HN 0.084 nan 8.230 nan 0.000 0.431 253 L N 6.651 127.899 121.223 0.041 0.000 2.556 253 L HA 0.300 4.706 4.340 0.111 0.000 0.243 253 L C 0.164 177.034 176.870 0.001 0.000 1.331 253 L CA -0.384 54.465 54.840 0.015 0.000 0.927 253 L CB 1.666 43.734 42.059 0.015 0.000 1.219 253 L HN 0.335 nan 8.230 nan 0.000 0.490 254 V N 2.831 122.745 119.914 0.001 0.000 3.051 254 V HA 0.182 4.369 4.120 0.111 0.000 0.306 254 V C 0.261 176.345 176.094 -0.018 0.000 1.083 254 V CA -0.060 62.238 62.300 -0.004 0.000 1.104 254 V CB 1.382 33.207 31.823 0.003 0.000 1.027 254 V HN 0.472 nan 8.190 nan 0.000 0.483 255 I N 6.018 126.578 120.570 -0.016 0.000 2.395 255 I HA 0.429 4.666 4.170 0.111 0.000 0.282 255 I C -1.746 174.357 176.117 -0.024 0.000 1.107 255 I CA -2.504 58.783 61.300 -0.022 0.000 1.210 255 I CB -0.216 37.774 38.000 -0.017 0.000 1.456 255 I HN 0.464 nan 8.210 nan 0.000 0.504 256 P HA -0.038 nan 4.420 nan 0.000 0.272 256 P C -0.439 176.845 177.300 -0.027 0.000 1.243 256 P CA -0.113 62.970 63.100 -0.027 0.000 0.803 256 P CB 0.896 32.575 31.700 -0.035 0.000 0.974 257 N N 0.939 119.625 118.700 -0.023 0.000 2.851 257 N HA 0.196 5.002 4.740 0.111 0.000 0.248 257 N C -2.417 173.078 175.510 -0.024 0.000 1.221 257 N CA -1.689 51.348 53.050 -0.021 0.000 0.847 257 N CB 0.873 39.352 38.487 -0.013 0.000 1.150 257 N HN 0.190 nan 8.380 nan 0.000 0.507 258 P HA 0.105 nan 4.420 nan 0.000 0.268 258 P C 0.235 177.518 177.300 -0.028 0.000 1.205 258 P CA -0.070 63.007 63.100 -0.039 0.000 0.771 258 P CB 1.182 32.849 31.700 -0.055 0.000 0.858 259 I N -1.048 119.507 120.570 -0.024 0.000 3.062 259 I HA 0.498 4.735 4.170 0.111 0.000 0.316 259 I C 0.020 176.135 176.117 -0.003 0.000 1.041 259 I CA -0.900 60.395 61.300 -0.009 0.000 1.069 259 I CB 1.396 39.396 38.000 -0.000 0.000 1.300 259 I HN 0.118 nan 8.210 nan 0.000 0.518 260 T N 2.025 116.585 114.554 0.010 0.000 2.828 260 T HA 0.133 4.549 4.350 0.111 0.000 0.290 260 T C 0.744 175.466 174.700 0.038 0.000 1.019 260 T CA -0.403 61.709 62.100 0.021 0.000 1.031 260 T CB 1.104 69.985 68.868 0.022 0.000 1.001 260 T HN 0.715 nan 8.240 nan 0.000 0.531 261 M N 1.142 120.774 119.600 0.053 0.000 2.065 261 M HA -0.091 4.455 4.480 0.111 0.000 0.259 261 M C 1.449 177.783 176.300 0.056 0.000 1.069 261 M CA 1.911 57.257 55.300 0.075 0.000 1.110 261 M CB -0.956 31.691 32.600 0.078 0.000 1.328 261 M HN 0.660 nan 8.290 nan 0.000 0.405 262 D N -0.173 120.252 120.400 0.042 0.000 2.104 262 D HA -0.189 4.518 4.640 0.111 0.000 0.194 262 D C 1.893 178.216 176.300 0.037 0.000 0.994 262 D CA 1.804 55.825 54.000 0.036 0.000 0.830 262 D CB -0.233 40.584 40.800 0.028 0.000 0.959 262 D HN 0.549 nan 8.370 nan 0.000 0.452 263 E N -0.183 120.038 120.200 0.035 0.000 2.153 263 E HA -0.154 4.262 4.350 0.111 0.000 0.194 263 E C 2.105 178.729 176.600 0.040 0.000 0.988 263 E CA 0.356 56.776 56.400 0.034 0.000 0.811 263 E CB -0.050 29.665 29.700 0.026 0.000 0.746 263 E HN 0.326 nan 8.360 nan 0.000 0.466 264 L N 0.740 121.989 121.223 0.043 0.000 2.095 264 L HA -0.087 4.319 4.340 0.111 0.000 0.204 264 L C 2.326 179.227 176.870 0.051 0.000 1.080 264 L CA 1.219 56.086 54.840 0.045 0.000 0.759 264 L CB 0.018 42.113 42.059 0.060 0.000 0.914 264 L HN 0.001 nan 8.230 nan 0.000 0.439 265 E N -0.393 119.839 120.200 0.053 0.000 2.110 265 E HA -0.230 4.187 4.350 0.111 0.000 0.193 265 E C 1.923 178.559 176.600 0.060 0.000 0.988 265 E CA 1.108 57.539 56.400 0.051 0.000 0.804 265 E CB 0.145 29.870 29.700 0.043 0.000 0.745 265 E HN 0.506 nan 8.360 nan 0.000 0.458 266 E N 0.495 120.732 120.200 0.061 0.000 2.021 266 E HA -0.237 4.180 4.350 0.111 0.000 0.200 266 E C 2.212 178.882 176.600 0.117 0.000 1.015 266 E CA 0.855 57.300 56.400 0.075 0.000 0.824 266 E CB -0.522 29.222 29.700 0.072 0.000 0.762 266 E HN 0.207 nan 8.360 nan 0.000 0.454 267 L N 0.876 122.171 121.223 0.120 0.000 1.997 267 L HA -0.236 4.170 4.340 0.111 0.000 0.216 267 L C 2.503 179.499 176.870 0.211 0.000 1.074 267 L CA 1.445 56.382 54.840 0.162 0.000 0.763 267 L CB -0.961 41.110 42.059 0.019 0.000 0.890 267 L HN 0.180 nan 8.230 nan 0.000 0.434 268 L N -1.448 119.845 121.223 0.117 0.000 2.046 268 L HA -0.219 4.187 4.340 0.111 0.000 0.208 268 L C 2.465 179.415 176.870 0.133 0.000 1.077 268 L CA 1.899 56.806 54.840 0.112 0.000 0.747 268 L CB -0.966 41.133 42.059 0.067 0.000 0.896 268 L HN 0.395 nan 8.230 nan 0.000 0.432 269 M N -1.169 118.497 119.600 0.110 0.000 2.200 269 M HA -0.182 4.364 4.480 0.111 0.000 0.265 269 M C 2.061 178.409 176.300 0.080 0.000 1.066 269 M CA 1.307 56.654 55.300 0.079 0.000 1.127 269 M CB -0.413 32.219 32.600 0.054 0.000 1.379 269 M HN 0.209 nan 8.290 nan 0.000 0.420 270 E N 0.196 120.470 120.200 0.124 0.000 2.204 270 E HA -0.140 4.277 4.350 0.111 0.000 0.194 270 E C 0.774 177.311 176.600 -0.106 0.000 0.989 270 E CA 1.031 57.455 56.400 0.039 0.000 0.824 270 E CB 0.223 30.001 29.700 0.130 0.000 0.756 270 E HN 0.438 nan 8.360 nan 0.000 0.477 271 F N -1.047 118.906 119.950 0.006 0.000 2.639 271 F HA 0.308 4.903 4.527 0.113 0.000 0.302 271 F C 1.432 177.235 175.800 0.005 0.000 1.097 271 F CA 0.495 58.498 58.000 0.004 0.000 1.294 271 F CB 1.263 40.268 39.000 0.007 0.000 1.027 271 F HN 0.124 nan 8.300 nan 0.000 0.550 272 G N 0.238 109.109 108.800 0.118 0.000 2.234 272 G HA2 -0.361 3.665 3.960 0.111 0.000 0.260 272 G HA3 -0.361 3.665 3.960 0.111 0.000 0.260 272 G C 1.180 176.120 174.900 0.068 0.000 0.987 272 G CA 0.723 45.862 45.100 0.066 0.000 0.625 272 G HN 0.286 nan 8.290 nan 0.000 0.532 273 I N 0.577 121.199 120.570 0.088 0.000 2.233 273 I HA 0.222 4.459 4.170 0.111 0.000 0.243 273 I C 1.915 178.061 176.117 0.049 0.000 1.093 273 I CA 1.244 62.582 61.300 0.063 0.000 1.380 273 I CB -0.141 37.897 38.000 0.065 0.000 1.067 273 I HN 0.447 nan 8.210 nan 0.000 0.413 274 M N 0.360 119.992 119.600 0.054 0.000 2.274 274 M HA 0.164 4.710 4.480 0.111 0.000 0.344 274 M C 0.448 176.769 176.300 0.036 0.000 1.161 274 M CA -0.290 55.034 55.300 0.040 0.000 1.126 274 M CB 1.257 33.882 32.600 0.041 0.000 1.522 274 M HN -0.035 nan 8.290 nan 0.000 0.461 275 E N 1.642 121.857 120.200 0.025 0.000 3.655 275 E HA 0.419 4.835 4.350 0.111 0.000 0.280 275 E C -1.322 175.289 176.600 0.018 0.000 1.425 275 E CA -0.274 56.138 56.400 0.019 0.000 1.341 275 E CB 0.863 30.571 29.700 0.013 0.000 1.349 275 E HN 0.465 nan 8.360 nan 0.000 0.775 276 V N 0.983 120.905 119.914 0.013 0.000 2.628 276 V HA 0.282 4.469 4.120 0.111 0.000 0.306 276 V C -0.545 175.555 176.094 0.009 0.000 1.045 276 V CA -0.892 61.415 62.300 0.012 0.000 0.905 276 V CB 1.564 33.391 31.823 0.008 0.000 0.997 276 V HN 0.580 nan 8.190 nan 0.000 0.436 277 E N 2.474 122.680 120.200 0.010 0.000 2.029 277 E HA 0.102 4.519 4.350 0.111 0.000 0.276 277 E C -0.430 176.173 176.600 0.006 0.000 1.163 277 E CA 0.020 56.424 56.400 0.008 0.000 0.909 277 E CB 0.250 29.955 29.700 0.009 0.000 1.046 277 E HN 0.732 nan 8.360 nan 0.000 0.406 278 D N 3.566 123.968 120.400 0.004 0.000 2.365 278 D HA 0.046 4.752 4.640 0.111 0.000 0.237 278 D C 0.136 176.438 176.300 0.003 0.000 1.190 278 D CA -0.098 53.904 54.000 0.003 0.000 0.867 278 D CB 0.823 41.624 40.800 0.002 0.000 1.050 278 D HN 0.417 nan 8.370 nan 0.000 0.491 279 E N 1.491 121.693 120.200 0.003 0.000 2.482 279 E HA -0.078 4.339 4.350 0.111 0.000 0.196 279 E C 1.677 178.278 176.600 0.002 0.000 1.047 279 E CA 0.050 56.451 56.400 0.003 0.000 0.869 279 E CB 0.206 29.908 29.700 0.003 0.000 0.836 279 E HN 0.401 nan 8.360 nan 0.000 0.520 280 S N 0.982 116.683 115.700 0.002 0.000 2.351 280 S HA -0.174 4.363 4.470 0.111 0.000 0.220 280 S C 1.928 176.529 174.600 0.001 0.000 1.035 280 S CA 1.544 59.745 58.200 0.001 0.000 1.031 280 S CB -0.234 62.966 63.200 0.001 0.000 0.928 280 S HN 0.520 nan 8.310 nan 0.000 0.433 281 I N 1.563 122.133 120.570 0.001 0.000 3.001 281 I HA 0.169 4.405 4.170 0.111 0.000 0.268 281 I C 0.581 176.699 176.117 0.001 0.000 1.267 281 I CA -0.029 61.271 61.300 0.001 0.000 1.472 281 I CB -0.898 37.103 38.000 0.001 0.000 1.089 281 I HN 0.156 nan 8.210 nan 0.000 0.468 282 V N 1.305 121.220 119.914 0.001 0.000 2.493 282 V HA 0.536 4.723 4.120 0.111 0.000 0.292 282 V C 1.166 177.260 176.094 0.001 0.000 1.016 282 V CA 0.197 62.497 62.300 0.001 0.000 1.097 282 V CB -0.286 31.538 31.823 0.001 0.000 0.947 282 V HN 0.693 nan 8.190 nan 0.000 0.479 283 G N 3.039 111.840 108.800 0.000 0.000 2.136 283 G HA2 -0.217 3.809 3.960 0.111 0.000 0.242 283 G HA3 -0.217 3.809 3.960 0.111 0.000 0.242 283 G C 0.058 174.958 174.900 0.000 0.000 0.989 283 G CA 0.345 45.445 45.100 0.000 0.000 0.682 283 G HN 0.847 nan 8.290 nan 0.000 0.522 284 K N 1.236 121.636 120.400 0.000 0.000 2.413 284 K HA 0.453 4.839 4.320 0.111 0.000 0.257 284 K C 0.583 177.183 176.600 -0.000 0.000 0.946 284 K CA -0.515 55.772 56.287 0.000 0.000 0.823 284 K CB 1.411 33.911 32.500 0.000 0.000 1.109 284 K HN 0.144 nan 8.250 nan 0.000 0.427 285 T N 1.343 115.897 114.554 -0.000 0.000 2.709 285 T HA -0.131 4.286 4.350 0.111 0.000 0.345 285 T C 1.740 176.440 174.700 -0.000 0.000 1.086 285 T CA 0.546 62.646 62.100 -0.000 0.000 1.084 285 T CB 0.477 69.344 68.868 -0.000 0.000 1.000 285 T HN 0.736 nan 8.240 nan 0.000 0.549 286 A N 0.907 123.727 122.820 -0.000 0.000 2.042 286 A HA -0.215 4.172 4.320 0.111 0.000 0.222 286 A C 2.105 179.689 177.584 -0.000 0.000 1.167 286 A CA 2.167 54.204 52.037 -0.000 0.000 0.649 286 A CB -0.657 18.343 19.000 -0.000 0.000 0.809 286 A HN 0.927 nan 8.150 nan 0.000 0.457 287 E N -0.506 119.694 120.200 -0.000 0.000 2.024 287 E HA -0.105 4.311 4.350 0.111 0.000 0.190 287 E C 1.852 178.452 176.600 -0.000 0.000 0.974 287 E CA 0.851 57.251 56.400 -0.000 0.000 0.810 287 E CB -0.345 29.355 29.700 -0.000 0.000 0.775 287 E HN 0.700 nan 8.360 nan 0.000 0.453 288 E N 0.752 120.952 120.200 -0.000 0.000 2.273 288 E HA -0.119 4.297 4.350 0.111 0.000 0.198 288 E C 0.242 176.842 176.600 0.000 0.000 1.002 288 E CA 0.646 57.046 56.400 0.000 0.000 0.828 288 E CB 0.164 29.864 29.700 0.000 0.000 0.747 288 E HN -0.011 nan 8.360 nan 0.000 0.491 289 V N 0.000 119.914 119.914 0.000 0.000 2.409 289 V HA 0.000 4.186 4.120 0.111 0.000 0.244 289 V CA 0.000 62.300 62.300 0.000 0.000 1.235 289 V CB 0.000 31.823 31.823 0.000 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556