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 1qsg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 2 G C 0.000 174.863 174.900 -0.062 0.000 0.946 2 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 3 F N -1.049 118.906 119.950 0.009 0.000 2.802 3 F HA 0.443 4.984 4.527 0.024 0.000 0.300 3 F C 1.251 177.052 175.800 0.001 0.000 1.168 3 F CA 0.061 58.069 58.000 0.013 0.000 1.433 3 F CB -0.074 38.948 39.000 0.037 0.000 1.115 3 F HN 0.141 nan 8.300 nan 0.000 0.582 4 L N -0.131 121.066 121.223 -0.043 0.000 2.857 4 L HA 0.274 4.628 4.340 0.023 0.000 0.249 4 L C 0.590 177.443 176.870 -0.028 0.000 1.172 4 L CA -0.306 54.534 54.840 -0.001 0.000 0.980 4 L CB -0.130 41.899 42.059 -0.050 0.000 1.299 4 L HN -0.047 nan 8.230 nan 0.000 0.535 5 S N 0.479 116.161 115.700 -0.030 0.000 2.546 5 S HA 0.251 4.735 4.470 0.023 0.000 0.290 5 S C 1.243 175.829 174.600 -0.023 0.000 1.290 5 S CA 0.929 59.110 58.200 -0.031 0.000 1.069 5 S CB 0.719 63.906 63.200 -0.022 0.000 0.846 5 S HN 0.669 nan 8.310 nan 0.000 0.495 6 G N 2.587 111.367 108.800 -0.034 0.000 2.176 6 G HA2 -0.198 3.776 3.960 0.023 0.000 0.253 6 G HA3 -0.198 3.776 3.960 0.023 0.000 0.253 6 G C -0.037 174.821 174.900 -0.070 0.000 0.979 6 G CA -0.090 44.983 45.100 -0.045 0.000 0.641 6 G HN 0.527 nan 8.290 nan 0.000 0.530 7 K N 0.138 120.499 120.400 -0.065 0.000 2.098 7 K HA 0.635 4.969 4.320 0.023 0.000 0.258 7 K C 0.240 176.755 176.600 -0.142 0.000 0.973 7 K CA -0.677 55.558 56.287 -0.087 0.000 0.898 7 K CB 1.326 33.801 32.500 -0.041 0.000 1.057 7 K HN 0.267 nan 8.250 nan 0.000 0.447 8 R N 2.026 122.381 120.500 -0.241 0.000 2.371 8 R HA 0.425 4.779 4.340 0.023 0.000 0.312 8 R C -0.541 175.668 176.300 -0.151 0.000 0.980 8 R CA -0.536 55.261 56.100 -0.506 0.000 0.867 8 R CB 0.813 30.294 30.300 -1.364 0.000 1.163 8 R HN 0.356 nan 8.270 nan 0.000 0.492 9 I N 4.214 124.870 120.570 0.143 0.000 2.433 9 I HA 0.268 4.452 4.170 0.023 0.000 0.292 9 I C -0.400 175.967 176.117 0.418 0.000 1.001 9 I CA -1.157 60.337 61.300 0.324 0.000 1.119 9 I CB 1.627 39.732 38.000 0.176 0.000 1.289 9 I HN 0.425 nan 8.210 nan 0.000 0.438 10 L N 7.793 129.288 121.223 0.454 0.000 2.276 10 L HA 0.485 4.839 4.340 0.023 0.000 0.286 10 L C -0.596 176.355 176.870 0.134 0.000 1.061 10 L CA -0.031 54.936 54.840 0.212 0.000 0.807 10 L CB 1.245 43.437 42.059 0.221 0.000 1.177 10 L HN 0.313 nan 8.230 nan 0.000 0.429 11 V N 4.419 124.278 119.914 -0.091 0.000 2.409 11 V HA 0.522 4.656 4.120 0.023 0.000 0.291 11 V C 0.371 176.492 176.094 0.044 0.000 1.020 11 V CA -0.305 61.973 62.300 -0.036 0.000 0.848 11 V CB 1.390 33.102 31.823 -0.185 0.000 0.990 11 V HN 0.936 nan 8.190 nan 0.000 0.430 12 T N 0.685 115.300 114.554 0.101 0.000 2.912 12 T HA 0.665 5.029 4.350 0.023 0.000 0.280 12 T C 1.069 175.826 174.700 0.095 0.000 0.989 12 T CA 0.198 62.345 62.100 0.078 0.000 0.995 12 T CB 1.577 70.465 68.868 0.035 0.000 1.077 12 T HN 1.801 nan 8.240 nan 0.000 0.531 13 G N -0.291 108.553 108.800 0.072 0.000 2.162 13 G HA2 -0.220 3.754 3.960 0.023 0.000 0.260 13 G HA3 -0.220 3.754 3.960 0.023 0.000 0.260 13 G C 0.081 175.053 174.900 0.120 0.000 0.976 13 G CA -0.045 45.095 45.100 0.067 0.000 0.655 13 G HN 1.142 nan 8.290 nan 0.000 0.533 14 V N 0.860 120.891 119.914 0.194 0.000 2.415 14 V HA 0.497 4.631 4.120 0.023 0.000 0.267 14 V C 1.381 177.596 176.094 0.201 0.000 1.042 14 V CA 0.992 63.430 62.300 0.230 0.000 1.000 14 V CB 0.687 32.711 31.823 0.335 0.000 1.015 14 V HN 0.783 nan 8.190 nan 0.000 0.478 15 A N 4.342 127.249 122.820 0.145 0.000 2.035 15 A HA 0.472 4.806 4.320 0.023 0.000 0.208 15 A C 1.031 178.694 177.584 0.133 0.000 1.206 15 A CA 0.797 52.900 52.037 0.111 0.000 0.773 15 A CB 0.300 19.334 19.000 0.055 0.000 0.878 15 A HN 0.933 nan 8.150 nan 0.000 0.469 16 S N -2.109 113.647 115.700 0.093 0.000 2.727 16 S HA 0.393 4.877 4.470 0.023 0.000 0.278 16 S C -0.082 174.332 174.600 -0.310 0.000 1.186 16 S CA -0.249 57.970 58.200 0.030 0.000 0.836 16 S CB 0.609 63.797 63.200 -0.021 0.000 1.186 16 S HN 0.084 nan 8.310 nan 0.000 0.499 17 K N 0.130 120.196 120.400 -0.556 0.000 2.362 17 K HA 0.234 4.568 4.320 0.023 0.000 0.200 17 K C 1.314 177.524 176.600 -0.650 0.000 1.046 17 K CA 0.872 56.453 56.287 -1.177 0.000 0.952 17 K CB -0.589 31.372 32.500 -0.899 0.000 0.753 17 K HN 0.453 nan 8.250 nan 0.000 0.466 18 L N 0.457 121.500 121.223 -0.301 0.000 2.446 18 L HA 0.038 4.392 4.340 0.023 0.000 0.219 18 L C 0.601 177.430 176.870 -0.068 0.000 1.116 18 L CA -0.127 54.628 54.840 -0.142 0.000 0.844 18 L CB -0.057 41.946 42.059 -0.093 0.000 0.970 18 L HN -0.057 nan 8.230 nan 0.000 0.457 19 S N 0.398 116.063 115.700 -0.057 0.000 2.558 19 S HA 0.006 4.490 4.470 0.023 0.000 0.291 19 S C 1.587 176.229 174.600 0.069 0.000 1.306 19 S CA -0.215 57.996 58.200 0.019 0.000 1.056 19 S CB 0.837 64.074 63.200 0.062 0.000 0.836 19 S HN 0.148 nan 8.310 nan 0.000 0.504 20 I N 2.198 122.799 120.570 0.053 0.000 2.264 20 I HA -0.268 3.916 4.170 0.023 0.000 0.248 20 I C 2.430 178.604 176.117 0.095 0.000 1.111 20 I CA 1.508 62.848 61.300 0.067 0.000 1.382 20 I CB -0.443 37.584 38.000 0.046 0.000 1.060 20 I HN 0.788 nan 8.210 nan 0.000 0.418 21 A N -0.337 122.546 122.820 0.106 0.000 2.015 21 A HA -0.252 4.082 4.320 0.023 0.000 0.219 21 A C 2.211 179.894 177.584 0.165 0.000 1.163 21 A CA 1.139 53.254 52.037 0.131 0.000 0.646 21 A CB -0.832 18.252 19.000 0.139 0.000 0.806 21 A HN 0.525 nan 8.150 nan 0.000 0.448 22 Y N 0.645 120.962 120.300 0.029 0.000 2.145 22 Y HA -0.062 4.501 4.550 0.023 0.000 0.286 22 Y C 2.469 178.367 175.900 -0.004 0.000 1.145 22 Y CA 1.610 59.694 58.100 -0.026 0.000 1.148 22 Y CB -0.647 37.723 38.460 -0.151 0.000 0.981 22 Y HN 0.258 nan 8.280 nan 0.000 0.507 23 G N 0.344 109.235 108.800 0.151 0.000 2.418 23 G HA2 -0.254 3.720 3.960 0.023 0.000 0.217 23 G HA3 -0.254 3.720 3.960 0.023 0.000 0.217 23 G C 1.696 176.618 174.900 0.037 0.000 1.158 23 G CA 1.326 46.473 45.100 0.080 0.000 0.771 23 G HN 0.498 nan 8.290 nan 0.000 0.545 24 I N 1.304 121.910 120.570 0.060 0.000 2.179 24 I HA -0.173 4.011 4.170 0.023 0.000 0.242 24 I C 3.322 179.467 176.117 0.047 0.000 1.088 24 I CA 0.952 62.291 61.300 0.065 0.000 1.357 24 I CB -0.296 37.753 38.000 0.082 0.000 1.051 24 I HN 0.249 nan 8.210 nan 0.000 0.409 25 A N 0.393 123.236 122.820 0.039 0.000 1.865 25 A HA -0.283 4.051 4.320 0.023 0.000 0.217 25 A C 2.269 179.859 177.584 0.010 0.000 1.191 25 A CA 1.769 53.837 52.037 0.052 0.000 0.623 25 A CB -0.774 18.327 19.000 0.169 0.000 0.826 25 A HN 0.478 nan 8.150 nan 0.000 0.444 26 Q N -0.832 118.905 119.800 -0.106 0.000 2.096 26 Q HA -0.161 4.193 4.340 0.023 0.000 0.204 26 Q C 2.433 178.442 176.000 0.015 0.000 0.982 26 Q CA 1.500 57.255 55.803 -0.079 0.000 0.850 26 Q CB -0.392 28.249 28.738 -0.161 0.000 0.901 26 Q HN 0.703 nan 8.270 nan 0.000 0.422 27 A N 0.687 123.514 122.820 0.012 0.000 1.898 27 A HA -0.140 4.194 4.320 0.023 0.000 0.216 27 A C 2.047 179.625 177.584 -0.011 0.000 1.181 27 A CA 1.175 53.220 52.037 0.013 0.000 0.620 27 A CB -0.415 18.611 19.000 0.044 0.000 0.819 27 A HN 0.270 nan 8.150 nan 0.000 0.442 28 M N -1.755 117.856 119.600 0.019 0.000 2.175 28 M HA -0.132 4.362 4.480 0.023 0.000 0.264 28 M C 2.180 178.484 176.300 0.008 0.000 1.063 28 M CA 1.847 57.147 55.300 0.000 0.000 1.119 28 M CB -0.471 32.152 32.600 0.039 0.000 1.377 28 M HN 0.706 nan 8.290 nan 0.000 0.415 29 H N 0.495 119.545 119.070 -0.032 0.000 2.321 29 H HA -0.097 4.473 4.556 0.023 0.000 0.300 29 H C 2.112 177.411 175.328 -0.049 0.000 1.087 29 H CA 1.898 57.935 56.048 -0.019 0.000 1.319 29 H CB -0.046 29.720 29.762 0.005 0.000 1.379 29 H HN 0.175 nan 8.280 nan 0.000 0.501 30 R N 0.283 120.715 120.500 -0.112 0.000 2.127 30 R HA -0.104 4.250 4.340 0.023 0.000 0.238 30 R C 0.761 176.921 176.300 -0.233 0.000 1.134 30 R CA 1.631 57.628 56.100 -0.172 0.000 0.975 30 R CB 0.108 30.359 30.300 -0.082 0.000 0.865 30 R HN 0.413 nan 8.270 nan 0.000 0.447 31 E N -0.821 119.211 120.200 -0.280 0.000 2.403 31 E HA 0.089 4.453 4.350 0.023 0.000 0.188 31 E C 0.670 177.100 176.600 -0.284 0.000 1.056 31 E CA 0.590 56.746 56.400 -0.405 0.000 0.892 31 E CB 0.874 30.083 29.700 -0.818 0.000 1.049 31 E HN 0.607 nan 8.360 nan 0.000 0.465 32 G N 1.182 109.849 108.800 -0.221 0.000 2.159 32 G HA2 -0.316 3.658 3.960 0.023 0.000 0.256 32 G HA3 -0.316 3.658 3.960 0.023 0.000 0.256 32 G C 0.584 175.436 174.900 -0.081 0.000 0.977 32 G CA 0.179 45.188 45.100 -0.152 0.000 0.652 32 G HN 0.528 nan 8.290 nan 0.000 0.531 33 A N -0.200 122.587 122.820 -0.054 0.000 2.366 33 A HA 0.606 4.940 4.320 0.023 0.000 0.249 33 A C 0.442 178.071 177.584 0.076 0.000 1.084 33 A CA 0.216 52.257 52.037 0.006 0.000 0.794 33 A CB 0.346 19.362 19.000 0.027 0.000 1.034 33 A HN 0.484 nan 8.150 nan 0.000 0.491 34 E N 0.354 120.608 120.200 0.090 0.000 2.227 34 E HA 0.509 4.873 4.350 0.023 0.000 0.282 34 E C -0.983 175.804 176.600 0.312 0.000 1.015 34 E CA -0.121 56.399 56.400 0.201 0.000 0.823 34 E CB 1.114 30.935 29.700 0.201 0.000 1.081 34 E HN 0.519 nan 8.360 nan 0.000 0.396 35 L N 1.493 122.907 121.223 0.319 0.000 2.319 35 L HA 0.808 5.162 4.340 0.023 0.000 0.267 35 L C -0.422 176.475 176.870 0.045 0.000 1.011 35 L CA -0.950 53.999 54.840 0.182 0.000 0.818 35 L CB 1.872 43.891 42.059 -0.066 0.000 1.316 35 L HN 0.543 nan 8.230 nan 0.000 0.432 36 A N 1.194 123.858 122.820 -0.260 0.000 2.498 36 A HA 0.888 5.222 4.320 0.023 0.000 0.298 36 A C -1.577 175.711 177.584 -0.494 0.000 1.075 36 A CA -0.340 51.436 52.037 -0.436 0.000 0.714 36 A CB 1.357 19.815 19.000 -0.903 0.000 1.299 36 A HN 0.456 nan 8.150 nan 0.000 0.407 37 F N 0.131 120.015 119.950 -0.110 0.000 2.577 37 F HA 0.693 5.235 4.527 0.023 0.000 0.318 37 F C 0.838 176.597 175.800 -0.067 0.000 1.065 37 F CA -0.155 57.824 58.000 -0.036 0.000 0.929 37 F CB 2.779 41.797 39.000 0.031 0.000 1.237 37 F HN 0.667 nan 8.300 nan 0.000 0.468 38 T N -0.941 113.688 114.554 0.123 0.000 2.932 38 T HA 0.743 5.107 4.350 0.023 0.000 0.289 38 T C -1.300 173.453 174.700 0.088 0.000 1.039 38 T CA -0.694 61.389 62.100 -0.028 0.000 1.024 38 T CB 1.700 70.465 68.868 -0.171 0.000 1.090 38 T HN 0.556 nan 8.240 nan 0.000 0.496 39 Y N -0.721 119.565 120.300 -0.022 0.000 2.477 39 Y HA 0.539 5.103 4.550 0.023 0.000 0.347 39 Y C 1.254 177.126 175.900 -0.045 0.000 0.981 39 Y CA -1.322 56.764 58.100 -0.023 0.000 1.033 39 Y CB 1.738 40.177 38.460 -0.035 0.000 1.245 39 Y HN 0.743 nan 8.280 nan 0.000 0.455 40 Q N 2.264 122.109 119.800 0.076 0.000 2.050 40 Q HA -0.144 4.210 4.340 0.023 0.000 0.202 40 Q C -0.557 175.445 176.000 0.003 0.000 0.980 40 Q CA 2.179 57.977 55.803 -0.010 0.000 0.840 40 Q CB 0.139 28.870 28.738 -0.012 0.000 0.898 40 Q HN 0.981 nan 8.270 nan 0.000 0.424 41 N N -2.298 116.479 118.700 0.128 0.000 3.106 41 N HA 0.080 4.834 4.740 0.023 0.000 0.253 41 N C -0.875 174.753 175.510 0.197 0.000 1.506 41 N CA -0.336 52.786 53.050 0.120 0.000 0.876 41 N CB 0.079 38.580 38.487 0.024 0.000 1.452 41 N HN -0.256 nan 8.380 nan 0.000 0.542 42 D N -0.339 120.125 120.400 0.106 0.000 2.310 42 D HA -0.032 4.622 4.640 0.023 0.000 0.212 42 D C 0.682 176.952 176.300 -0.051 0.000 0.965 42 D CA 0.994 55.012 54.000 0.029 0.000 0.879 42 D CB -0.011 40.797 40.800 0.014 0.000 0.921 42 D HN 0.540 nan 8.370 nan 0.000 0.510 43 K N -0.188 120.192 120.400 -0.032 0.000 2.283 43 K HA 0.027 4.361 4.320 0.023 0.000 0.202 43 K C 1.742 178.291 176.600 -0.085 0.000 1.048 43 K CA 0.503 56.756 56.287 -0.057 0.000 0.948 43 K CB 0.208 32.686 32.500 -0.037 0.000 0.742 43 K HN 0.157 nan 8.250 nan 0.000 0.458 44 L N 0.347 121.521 121.223 -0.081 0.000 2.554 44 L HA 0.079 4.433 4.340 0.023 0.000 0.225 44 L C 2.223 178.919 176.870 -0.290 0.000 1.104 44 L CA 0.104 54.875 54.840 -0.115 0.000 0.866 44 L CB 0.003 42.066 42.059 0.007 0.000 1.047 44 L HN 0.069 nan 8.230 nan 0.000 0.468 45 K N 0.964 121.077 120.400 -0.479 0.000 2.009 45 K HA -0.179 4.155 4.320 0.023 0.000 0.210 45 K C 2.018 178.285 176.600 -0.554 0.000 1.049 45 K CA 1.755 57.504 56.287 -0.897 0.000 0.929 45 K CB -0.352 31.610 32.500 -0.896 0.000 0.714 45 K HN 0.303 nan 8.250 nan 0.000 0.440 46 G N 1.000 109.574 108.800 -0.378 0.000 2.514 46 G HA2 -0.309 3.665 3.960 0.023 0.000 0.217 46 G HA3 -0.309 3.665 3.960 0.023 0.000 0.217 46 G C 1.630 176.308 174.900 -0.370 0.000 1.198 46 G CA 1.075 45.989 45.100 -0.310 0.000 0.780 46 G HN 0.257 nan 8.290 nan 0.000 0.565 47 R N -0.189 120.061 120.500 -0.417 0.000 2.096 47 R HA 0.031 4.385 4.340 0.023 0.000 0.235 47 R C 2.721 178.500 176.300 -0.868 0.000 1.127 47 R CA 0.932 56.636 56.100 -0.661 0.000 0.968 47 R CB -0.780 29.167 30.300 -0.588 0.000 0.861 47 R HN 0.289 nan 8.270 nan 0.000 0.440 48 V N 0.386 119.998 119.914 -0.504 0.000 2.515 48 V HA -0.167 3.967 4.120 0.023 0.000 0.250 48 V C 1.887 177.781 176.094 -0.333 0.000 1.058 48 V CA 1.745 63.851 62.300 -0.324 0.000 1.064 48 V CB -0.385 31.379 31.823 -0.099 0.000 0.675 48 V HN 0.376 nan 8.190 nan 0.000 0.461 49 E N 0.035 120.037 120.200 -0.330 0.000 2.077 49 E HA -0.230 4.134 4.350 0.023 0.000 0.193 49 E C 2.263 178.723 176.600 -0.234 0.000 0.989 49 E CA 1.448 57.702 56.400 -0.244 0.000 0.800 49 E CB -0.077 29.492 29.700 -0.219 0.000 0.746 49 E HN 0.697 nan 8.360 nan 0.000 0.452 50 E N -0.011 120.009 120.200 -0.300 0.000 2.077 50 E HA -0.168 4.196 4.350 0.023 0.000 0.193 50 E C 1.890 178.429 176.600 -0.103 0.000 0.989 50 E CA 0.875 57.142 56.400 -0.222 0.000 0.800 50 E CB -0.127 29.403 29.700 -0.284 0.000 0.746 50 E HN 0.201 nan 8.360 nan 0.000 0.452 51 F N 1.090 120.935 119.950 -0.175 0.000 2.134 51 F HA -0.111 4.430 4.527 0.024 0.000 0.299 51 F C 2.484 178.070 175.800 -0.356 0.000 1.097 51 F CA 0.825 58.708 58.000 -0.195 0.000 1.264 51 F CB -1.285 37.625 39.000 -0.150 0.000 1.001 51 F HN -0.007 nan 8.300 nan 0.000 0.479 52 A N 0.251 122.859 122.820 -0.353 0.000 1.883 52 A HA -0.103 4.231 4.320 0.023 0.000 0.217 52 A C 2.506 180.016 177.584 -0.124 0.000 1.186 52 A CA 2.180 53.963 52.037 -0.424 0.000 0.624 52 A CB -1.348 17.439 19.000 -0.354 0.000 0.822 52 A HN 0.305 nan 8.150 nan 0.000 0.444 53 A N -0.602 122.161 122.820 -0.095 0.000 1.908 53 A HA -0.251 4.083 4.320 0.023 0.000 0.218 53 A C 2.067 179.626 177.584 -0.042 0.000 1.181 53 A CA 1.768 53.775 52.037 -0.049 0.000 0.627 53 A CB -0.667 18.302 19.000 -0.052 0.000 0.818 53 A HN 0.677 nan 8.150 nan 0.000 0.445 54 Q N -0.744 119.031 119.800 -0.042 0.000 2.291 54 Q HA 0.025 4.379 4.340 0.023 0.000 0.206 54 Q C 1.064 176.987 176.000 -0.128 0.000 0.976 54 Q CA 0.854 56.631 55.803 -0.043 0.000 0.875 54 Q CB -0.202 28.538 28.738 0.004 0.000 0.927 54 Q HN 0.655 nan 8.270 nan 0.000 0.450 55 L N -0.869 120.238 121.223 -0.194 0.000 2.818 55 L HA 0.287 4.641 4.340 0.023 0.000 0.243 55 L C 0.806 177.524 176.870 -0.253 0.000 1.185 55 L CA 0.033 54.597 54.840 -0.461 0.000 0.988 55 L CB 0.293 42.133 42.059 -0.365 0.000 1.292 55 L HN 0.315 nan 8.230 nan 0.000 0.519 56 G N 0.229 108.994 108.800 -0.058 0.000 2.153 56 G HA2 -0.293 3.681 3.960 0.023 0.000 0.252 56 G HA3 -0.293 3.681 3.960 0.023 0.000 0.252 56 G C 0.232 175.186 174.900 0.089 0.000 0.994 56 G CA 0.560 45.690 45.100 0.050 0.000 0.698 56 G HN 0.373 nan 8.290 nan 0.000 0.521 57 S N -0.049 115.709 115.700 0.097 0.000 2.509 57 S HA 0.577 5.061 4.470 0.023 0.000 0.297 57 S C 0.340 174.985 174.600 0.074 0.000 1.118 57 S CA 0.264 58.546 58.200 0.135 0.000 1.074 57 S CB 1.338 64.714 63.200 0.293 0.000 1.038 57 S HN 0.553 nan 8.310 nan 0.000 0.498 58 D N 2.865 123.292 120.400 0.045 0.000 2.650 58 D HA 0.207 4.861 4.640 0.023 0.000 0.265 58 D C -0.326 175.962 176.300 -0.020 0.000 1.339 58 D CA -0.152 53.853 54.000 0.009 0.000 0.816 58 D CB -0.430 40.370 40.800 -0.001 0.000 1.091 58 D HN 0.430 nan 8.370 nan 0.000 0.483 59 I N 1.010 121.559 120.570 -0.034 0.000 2.310 59 I HA 0.311 4.496 4.170 0.023 0.000 0.287 59 I C -0.791 175.301 176.117 -0.042 0.000 1.073 59 I CA -0.869 60.349 61.300 -0.137 0.000 1.216 59 I CB 1.429 39.202 38.000 -0.378 0.000 1.415 59 I HN -0.173 nan 8.210 nan 0.000 0.480 60 V N 7.665 127.579 119.914 0.000 0.000 2.419 60 V HA 0.472 4.607 4.120 0.023 0.000 0.287 60 V C -0.230 175.931 176.094 0.112 0.000 1.017 60 V CA -0.402 61.960 62.300 0.105 0.000 0.844 60 V CB 1.711 33.602 31.823 0.114 0.000 1.011 60 V HN 0.474 nan 8.190 nan 0.000 0.429 61 L N 3.225 124.437 121.223 -0.019 0.000 2.381 61 L HA 0.592 4.946 4.340 0.023 0.000 0.268 61 L C -0.035 176.450 176.870 -0.641 0.000 0.997 61 L CA -0.604 54.105 54.840 -0.218 0.000 0.818 61 L CB 2.110 44.014 42.059 -0.257 0.000 1.310 61 L HN 0.511 nan 8.230 nan 0.000 0.416 62 Q N 1.642 120.926 119.800 -0.859 0.000 2.352 62 Q HA 0.252 4.606 4.340 0.023 0.000 0.260 62 Q C -1.254 174.420 176.000 -0.543 0.000 0.976 62 Q CA 0.120 55.284 55.803 -1.066 0.000 0.881 62 Q CB 1.566 29.919 28.738 -0.641 0.000 1.235 62 Q HN 0.758 nan 8.270 nan 0.000 0.419 63 C N 4.454 123.493 119.300 -0.434 0.000 2.924 63 C HA 0.280 4.754 4.460 0.023 0.000 0.400 63 C C -1.578 173.301 174.990 -0.185 0.000 1.032 63 C CA -0.787 58.064 59.018 -0.279 0.000 1.236 63 C CB 1.215 28.773 27.740 -0.303 0.000 1.660 63 C HN 0.885 nan 8.230 nan 0.000 0.510 64 D N 3.573 123.893 120.400 -0.133 0.000 2.392 64 D HA 0.283 4.937 4.640 0.023 0.000 0.228 64 D C 1.067 177.337 176.300 -0.050 0.000 1.074 64 D CA -0.226 53.723 54.000 -0.085 0.000 0.838 64 D CB 1.880 42.636 40.800 -0.074 0.000 1.067 64 D HN 0.684 nan 8.370 nan 0.000 0.511 65 V N 2.330 122.231 119.914 -0.022 0.000 3.592 65 V HA 0.160 4.295 4.120 0.023 0.000 0.272 65 V C 1.698 177.834 176.094 0.070 0.000 1.228 65 V CA 1.025 63.343 62.300 0.030 0.000 1.173 65 V CB -0.661 31.206 31.823 0.073 0.000 0.873 65 V HN 0.481 nan 8.190 nan 0.000 0.476 66 A N 0.406 123.249 122.820 0.039 0.000 2.119 66 A HA 0.100 4.434 4.320 0.023 0.000 0.217 66 A C 1.010 178.628 177.584 0.058 0.000 1.153 66 A CA 0.627 52.697 52.037 0.055 0.000 0.692 66 A CB -0.261 18.747 19.000 0.013 0.000 0.799 66 A HN 0.745 nan 8.150 nan 0.000 0.458 67 E N -0.118 120.106 120.200 0.039 0.000 2.176 67 E HA 0.262 4.626 4.350 0.023 0.000 0.267 67 E C -0.694 175.934 176.600 0.048 0.000 0.893 67 E CA -0.699 55.722 56.400 0.035 0.000 0.761 67 E CB 1.460 31.163 29.700 0.006 0.000 1.133 67 E HN 0.092 nan 8.360 nan 0.000 0.409 68 D N 2.373 122.813 120.400 0.067 0.000 2.144 68 D HA -0.167 4.487 4.640 0.023 0.000 0.199 68 D C 1.762 178.092 176.300 0.050 0.000 0.984 68 D CA 1.326 55.373 54.000 0.078 0.000 0.834 68 D CB -0.038 40.814 40.800 0.087 0.000 0.955 68 D HN 0.547 nan 8.370 nan 0.000 0.465 69 A N 0.257 123.095 122.820 0.031 0.000 1.933 69 A HA -0.150 4.184 4.320 0.023 0.000 0.218 69 A C 2.323 179.905 177.584 -0.002 0.000 1.175 69 A CA 1.877 53.923 52.037 0.016 0.000 0.628 69 A CB -0.589 18.415 19.000 0.008 0.000 0.814 69 A HN 0.215 nan 8.150 nan 0.000 0.444 70 S N -0.464 115.226 115.700 -0.017 0.000 2.368 70 S HA -0.086 4.398 4.470 0.023 0.000 0.224 70 S C 1.884 176.438 174.600 -0.076 0.000 1.029 70 S CA 1.301 59.468 58.200 -0.055 0.000 0.988 70 S CB -0.481 62.679 63.200 -0.066 0.000 0.838 70 S HN 0.498 nan 8.310 nan 0.000 0.462 71 I N 1.511 122.058 120.570 -0.038 0.000 2.226 71 I HA -0.160 4.024 4.170 0.023 0.000 0.245 71 I C 2.085 178.228 176.117 0.043 0.000 1.100 71 I CA 1.308 62.587 61.300 -0.034 0.000 1.374 71 I CB -0.399 37.634 38.000 0.055 0.000 1.057 71 I HN 0.254 nan 8.210 nan 0.000 0.413 72 D N 0.385 120.830 120.400 0.075 0.000 2.117 72 D HA -0.142 4.512 4.640 0.023 0.000 0.197 72 D C 2.232 178.570 176.300 0.064 0.000 0.987 72 D CA 1.550 55.614 54.000 0.106 0.000 0.829 72 D CB -0.416 40.429 40.800 0.075 0.000 0.961 72 D HN 0.238 nan 8.370 nan 0.000 0.460 73 T N 1.331 115.888 114.554 0.004 0.000 2.746 73 T HA -0.144 4.220 4.350 0.023 0.000 0.267 73 T C 1.817 176.479 174.700 -0.063 0.000 1.039 73 T CA 0.811 62.897 62.100 -0.023 0.000 1.142 73 T CB -0.141 68.702 68.868 -0.041 0.000 0.866 73 T HN 0.094 nan 8.240 nan 0.000 0.444 74 M N 0.385 119.901 119.600 -0.140 0.000 2.080 74 M HA -0.080 4.414 4.480 0.023 0.000 0.260 74 M C 1.667 177.825 176.300 -0.236 0.000 1.068 74 M CA 1.837 56.978 55.300 -0.265 0.000 1.109 74 M CB -0.783 31.556 32.600 -0.434 0.000 1.342 74 M HN 0.241 nan 8.290 nan 0.000 0.405 75 F N 0.468 120.377 119.950 -0.069 0.000 2.293 75 F HA -0.006 4.535 4.527 0.023 0.000 0.300 75 F C 2.615 178.404 175.800 -0.019 0.000 1.086 75 F CA 1.181 59.158 58.000 -0.039 0.000 1.375 75 F CB -1.205 37.799 39.000 0.007 0.000 1.045 75 F HN 0.258 nan 8.300 nan 0.000 0.516 76 A N -0.225 122.678 122.820 0.137 0.000 1.898 76 A HA -0.129 4.205 4.320 0.023 0.000 0.216 76 A C 2.240 179.845 177.584 0.036 0.000 1.181 76 A CA 1.445 53.530 52.037 0.080 0.000 0.620 76 A CB -0.443 18.588 19.000 0.052 0.000 0.819 76 A HN 0.217 nan 8.150 nan 0.000 0.442 77 E N -0.424 119.770 120.200 -0.011 0.000 2.072 77 E HA -0.156 4.208 4.350 0.023 0.000 0.191 77 E C 1.972 178.534 176.600 -0.065 0.000 0.985 77 E CA 1.027 57.399 56.400 -0.046 0.000 0.801 77 E CB -0.529 29.119 29.700 -0.087 0.000 0.750 77 E HN 0.493 nan 8.360 nan 0.000 0.452 78 L N 0.994 122.167 121.223 -0.083 0.000 2.046 78 L HA -0.054 4.300 4.340 0.023 0.000 0.208 78 L C 2.195 179.062 176.870 -0.004 0.000 1.077 78 L CA 2.157 56.921 54.840 -0.126 0.000 0.747 78 L CB -0.967 41.009 42.059 -0.138 0.000 0.896 78 L HN 0.143 nan 8.230 nan 0.000 0.432 79 G N -0.937 107.913 108.800 0.084 0.000 2.479 79 G HA2 -0.277 3.698 3.960 0.023 0.000 0.220 79 G HA3 -0.277 3.698 3.960 0.023 0.000 0.220 79 G C 1.631 176.591 174.900 0.100 0.000 1.115 79 G CA 0.839 46.017 45.100 0.130 0.000 0.757 79 G HN 0.455 nan 8.290 nan 0.000 0.560 80 K N -0.144 120.288 120.400 0.052 0.000 2.211 80 K HA 0.019 4.353 4.320 0.023 0.000 0.203 80 K C 2.397 179.031 176.600 0.056 0.000 1.050 80 K CA 1.368 57.680 56.287 0.043 0.000 0.945 80 K CB 0.049 32.557 32.500 0.013 0.000 0.732 80 K HN 0.452 nan 8.250 nan 0.000 0.451 81 V N -4.330 115.615 119.914 0.051 0.000 3.307 81 V HA 0.186 4.320 4.120 0.023 0.000 0.244 81 V C -0.025 176.257 176.094 0.315 0.000 1.196 81 V CA -0.341 62.016 62.300 0.095 0.000 1.132 81 V CB 0.037 31.840 31.823 -0.033 0.000 0.875 81 V HN 0.165 nan 8.190 nan 0.000 0.468 82 W N 2.135 123.449 121.300 0.024 0.000 2.433 82 W HA 0.579 5.252 4.660 0.023 0.000 0.288 82 W C -2.257 174.327 176.519 0.108 0.000 0.986 82 W CA -2.992 54.387 57.345 0.057 0.000 1.680 82 W CB 0.678 30.142 29.460 0.007 0.000 1.615 82 W HN 0.158 nan 8.180 nan 0.000 0.416 83 P HA -0.165 nan 4.420 nan 0.000 0.216 83 P C 0.337 177.773 177.300 0.226 0.000 1.150 83 P CA 1.830 65.054 63.100 0.206 0.000 0.837 83 P CB 0.607 32.386 31.700 0.132 0.000 0.786 84 K N -0.492 120.038 120.400 0.216 0.000 2.318 84 K HA 0.563 4.897 4.320 0.023 0.000 0.249 84 K C -0.139 176.611 176.600 0.249 0.000 0.942 84 K CA -0.661 55.731 56.287 0.176 0.000 0.808 84 K CB 2.171 34.697 32.500 0.043 0.000 1.189 84 K HN 0.046 nan 8.250 nan 0.000 0.428 85 F N -1.660 118.272 119.950 -0.030 0.000 2.923 85 F HA 0.469 5.010 4.527 0.023 0.000 0.323 85 F C -0.459 175.289 175.800 -0.086 0.000 1.189 85 F CA -1.002 56.919 58.000 -0.131 0.000 0.930 85 F CB 0.928 39.918 39.000 -0.017 0.000 1.414 85 F HN 0.315 nan 8.300 nan 0.000 0.496 86 D N 0.165 120.483 120.400 -0.136 0.000 2.462 86 D HA 0.468 5.122 4.640 0.023 0.000 0.221 86 D C 0.510 176.717 176.300 -0.154 0.000 1.173 86 D CA 0.758 54.647 54.000 -0.185 0.000 0.831 86 D CB 1.017 41.751 40.800 -0.109 0.000 1.001 86 D HN 1.078 nan 8.370 nan 0.000 0.499 87 G N 1.275 109.985 108.800 -0.150 0.000 2.347 87 G HA2 0.233 4.207 3.960 0.023 0.000 0.341 87 G HA3 0.233 4.207 3.960 0.023 0.000 0.341 87 G C -1.533 173.600 174.900 0.388 0.000 1.287 87 G CA -0.920 44.161 45.100 -0.032 0.000 0.984 87 G HN 0.107 nan 8.290 nan 0.000 0.526 88 F N -2.157 117.960 119.950 0.278 0.000 2.662 88 F HA 0.834 5.375 4.527 0.024 0.000 0.312 88 F C -0.798 175.161 175.800 0.264 0.000 1.113 88 F CA -1.649 56.552 58.000 0.336 0.000 0.951 88 F CB 1.520 40.784 39.000 0.439 0.000 1.344 88 F HN 0.544 nan 8.300 nan 0.000 0.462 89 V N 2.020 122.229 119.914 0.491 0.000 2.384 89 V HA 0.271 4.405 4.120 0.023 0.000 0.287 89 V C -0.682 175.679 176.094 0.446 0.000 1.020 89 V CA -0.474 62.036 62.300 0.350 0.000 0.850 89 V CB 1.038 32.981 31.823 0.201 0.000 0.987 89 V HN 0.946 nan 8.190 nan 0.000 0.436 90 H N 4.137 123.394 119.070 0.311 0.000 2.641 90 H HA 0.384 4.954 4.556 0.022 0.000 0.295 90 H C -0.457 174.906 175.328 0.058 0.000 1.070 90 H CA -0.024 56.161 56.048 0.228 0.000 1.257 90 H CB 1.382 31.287 29.762 0.239 0.000 1.393 90 H HN 0.604 nan 8.280 nan 0.000 0.464 91 S N 7.269 122.873 115.700 -0.160 0.000 2.062 91 S HA 0.392 4.876 4.470 0.023 0.000 0.163 91 S C -0.774 173.718 174.600 -0.180 0.000 1.612 91 S CA -0.567 57.555 58.200 -0.129 0.000 1.251 91 S CB -0.717 62.481 63.200 -0.003 0.000 1.174 91 S HN 0.618 nan 8.310 nan 0.000 0.428 92 I N 1.836 122.198 120.570 -0.347 0.000 2.569 92 I HA 0.678 4.863 4.170 0.023 0.000 0.290 92 I C 0.128 176.170 176.117 -0.126 0.000 1.088 92 I CA -0.664 60.488 61.300 -0.246 0.000 1.047 92 I CB 2.359 40.151 38.000 -0.346 0.000 1.237 92 I HN 0.536 nan 8.210 nan 0.000 0.421 93 G N 4.854 113.649 108.800 -0.009 0.000 2.720 93 G HA2 0.745 4.719 3.960 0.023 0.000 0.295 93 G HA3 0.745 4.719 3.960 0.023 0.000 0.295 93 G C -2.165 172.824 174.900 0.149 0.000 1.437 93 G CA -0.440 44.692 45.100 0.053 0.000 0.886 93 G HN 0.372 nan 8.290 nan 0.000 0.509 94 F N 0.415 120.341 119.950 -0.040 0.000 2.708 94 F HA 0.744 5.286 4.527 0.024 0.000 0.309 94 F C -1.039 174.731 175.800 -0.049 0.000 1.120 94 F CA -0.173 57.803 58.000 -0.039 0.000 0.978 94 F CB 1.845 40.834 39.000 -0.018 0.000 1.283 94 F HN 1.161 nan 8.300 nan 0.000 0.439 95 A N 4.588 126.818 122.820 -0.984 0.000 2.574 95 A HA 0.808 5.142 4.320 0.023 0.000 0.297 95 A C -3.121 173.778 177.584 -1.142 0.000 1.062 95 A CA -1.715 49.862 52.037 -0.766 0.000 0.686 95 A CB 1.515 20.277 19.000 -0.397 0.000 1.285 95 A HN 0.387 nan 8.150 nan 0.000 0.403 96 P HA 0.138 nan 4.420 nan 0.000 0.265 96 P C 1.289 178.441 177.300 -0.247 0.000 1.187 96 P CA 0.818 63.739 63.100 -0.299 0.000 0.766 96 P CB 0.675 32.352 31.700 -0.039 0.000 0.820 97 G N 3.156 111.866 108.800 -0.149 0.000 2.442 97 G HA2 -0.285 3.689 3.960 0.023 0.000 0.219 97 G HA3 -0.285 3.689 3.960 0.023 0.000 0.219 97 G C 1.112 175.975 174.900 -0.062 0.000 1.141 97 G CA 0.857 45.897 45.100 -0.100 0.000 0.763 97 G HN 0.620 nan 8.290 nan 0.000 0.554 98 D N 0.302 120.678 120.400 -0.039 0.000 2.265 98 D HA -0.138 4.516 4.640 0.023 0.000 0.208 98 D C 1.972 178.259 176.300 -0.022 0.000 0.977 98 D CA 0.870 54.858 54.000 -0.020 0.000 0.871 98 D CB -0.381 40.415 40.800 -0.007 0.000 0.925 98 D HN 0.256 nan 8.370 nan 0.000 0.485 99 Q N -0.033 119.741 119.800 -0.043 0.000 2.224 99 Q HA 0.064 4.418 4.340 0.023 0.000 0.203 99 Q C 1.885 177.881 176.000 -0.007 0.000 0.970 99 Q CA 0.564 56.351 55.803 -0.026 0.000 0.865 99 Q CB -0.018 28.684 28.738 -0.061 0.000 0.922 99 Q HN 0.492 nan 8.270 nan 0.000 0.445 100 L N 0.624 121.831 121.223 -0.028 0.000 2.848 100 L HA 0.262 4.616 4.340 0.023 0.000 0.240 100 L C -0.052 176.836 176.870 0.030 0.000 1.232 100 L CA -0.271 54.566 54.840 -0.004 0.000 1.031 100 L CB 0.223 42.257 42.059 -0.041 0.000 1.338 100 L HN -0.143 nan 8.230 nan 0.000 0.509 101 D N 0.782 121.201 120.400 0.032 0.000 2.542 101 D HA 0.534 5.188 4.640 0.023 0.000 0.252 101 D C 0.406 176.732 176.300 0.045 0.000 1.222 101 D CA 0.595 54.617 54.000 0.037 0.000 0.895 101 D CB 1.680 42.494 40.800 0.023 0.000 1.207 101 D HN 0.233 nan 8.370 nan 0.000 0.558 102 G N 3.642 112.476 108.800 0.057 0.000 2.632 102 G HA2 -0.186 3.788 3.960 0.023 0.000 0.224 102 G HA3 -0.186 3.788 3.960 0.023 0.000 0.224 102 G C -0.230 174.716 174.900 0.076 0.000 1.341 102 G CA -0.311 44.822 45.100 0.056 0.000 0.880 102 G HN 0.650 nan 8.290 nan 0.000 0.566 103 D N -0.053 120.386 120.400 0.065 0.000 2.586 103 D HA 0.013 4.667 4.640 0.023 0.000 0.234 103 D C 1.378 177.737 176.300 0.099 0.000 1.132 103 D CA 0.617 54.667 54.000 0.082 0.000 0.860 103 D CB 0.335 41.164 40.800 0.048 0.000 1.159 103 D HN 0.568 nan 8.370 nan 0.000 0.490 104 Y N 4.555 124.880 120.300 0.043 0.000 2.128 104 Y HA -0.262 4.305 4.550 0.030 0.000 0.284 104 Y C 1.808 177.736 175.900 0.047 0.000 1.154 104 Y CA 1.666 59.795 58.100 0.049 0.000 1.149 104 Y CB -0.358 38.140 38.460 0.063 0.000 0.976 104 Y HN 0.325 nan 8.280 nan 0.000 0.505 105 V N 1.146 120.913 119.914 -0.245 0.000 2.427 105 V HA -0.287 3.847 4.120 0.023 0.000 0.248 105 V C 2.057 178.015 176.094 -0.226 0.000 1.051 105 V CA 2.023 64.121 62.300 -0.336 0.000 1.048 105 V CB -0.765 30.999 31.823 -0.099 0.000 0.666 105 V HN 0.447 nan 8.190 nan 0.000 0.456 106 N N 0.691 119.320 118.700 -0.118 0.000 2.188 106 N HA -0.065 4.689 4.740 0.023 0.000 0.184 106 N C 1.791 177.250 175.510 -0.085 0.000 1.018 106 N CA 1.625 54.629 53.050 -0.077 0.000 0.858 106 N CB -0.349 38.118 38.487 -0.032 0.000 0.989 106 N HN 0.507 nan 8.380 nan 0.000 0.426 107 A N 0.411 123.174 122.820 -0.094 0.000 1.975 107 A HA 0.089 4.423 4.320 0.023 0.000 0.215 107 A C 1.085 178.623 177.584 -0.077 0.000 1.170 107 A CA 0.008 52.009 52.037 -0.060 0.000 0.656 107 A CB -0.283 18.712 19.000 -0.010 0.000 0.821 107 A HN 0.091 nan 8.150 nan 0.000 0.449 108 V N 2.097 121.909 119.914 -0.169 0.000 2.655 108 V HA 0.417 4.552 4.120 0.023 0.000 0.300 108 V C 0.489 176.546 176.094 -0.062 0.000 1.044 108 V CA 0.964 63.198 62.300 -0.110 0.000 1.095 108 V CB 0.907 32.579 31.823 -0.251 0.000 0.952 108 V HN 0.698 nan 8.190 nan 0.000 0.485 109 T N 3.282 117.846 114.554 0.017 0.000 2.901 109 T HA 0.423 4.787 4.350 0.023 0.000 0.293 109 T C 0.794 175.524 174.700 0.050 0.000 1.084 109 T CA -0.532 61.574 62.100 0.010 0.000 1.008 109 T CB 1.553 70.430 68.868 0.014 0.000 1.170 109 T HN 0.595 nan 8.240 nan 0.000 0.509 110 R N 0.060 120.565 120.500 0.008 0.000 2.081 110 R HA -0.099 4.255 4.340 0.023 0.000 0.235 110 R C 2.092 178.451 176.300 0.098 0.000 1.131 110 R CA 1.894 57.995 56.100 0.000 0.000 0.960 110 R CB -0.301 29.972 30.300 -0.044 0.000 0.856 110 R HN 0.824 nan 8.270 nan 0.000 0.436 111 E N -0.550 119.700 120.200 0.083 0.000 2.072 111 E HA -0.071 4.293 4.350 0.023 0.000 0.191 111 E C 1.765 178.449 176.600 0.141 0.000 0.985 111 E CA 1.615 58.078 56.400 0.104 0.000 0.801 111 E CB -0.494 29.248 29.700 0.071 0.000 0.750 111 E HN 0.436 nan 8.360 nan 0.000 0.452 112 G N 0.002 108.879 108.800 0.129 0.000 2.440 112 G HA2 -0.309 3.665 3.960 0.023 0.000 0.218 112 G HA3 -0.309 3.665 3.960 0.023 0.000 0.218 112 G C 1.518 176.530 174.900 0.186 0.000 1.154 112 G CA 0.873 46.046 45.100 0.121 0.000 0.767 112 G HN 0.399 nan 8.290 nan 0.000 0.552 113 F N 1.582 121.590 119.950 0.097 0.000 2.102 113 F HA -0.002 4.539 4.527 0.022 0.000 0.298 113 F C 2.550 178.488 175.800 0.230 0.000 1.105 113 F CA 2.097 60.209 58.000 0.186 0.000 1.239 113 F CB -0.209 38.868 39.000 0.128 0.000 0.991 113 F HN 0.146 nan 8.300 nan 0.000 0.474 114 K N 0.607 121.273 120.400 0.444 0.000 2.026 114 K HA -0.185 4.149 4.320 0.023 0.000 0.208 114 K C 2.168 178.882 176.600 0.190 0.000 1.048 114 K CA 2.229 58.692 56.287 0.294 0.000 0.929 114 K CB -0.417 32.209 32.500 0.210 0.000 0.713 114 K HN 0.417 nan 8.250 nan 0.000 0.439 115 I N 1.006 121.680 120.570 0.173 0.000 2.226 115 I HA -0.250 3.934 4.170 0.023 0.000 0.245 115 I C 2.542 178.748 176.117 0.147 0.000 1.100 115 I CA 1.117 62.519 61.300 0.170 0.000 1.374 115 I CB -0.418 37.701 38.000 0.199 0.000 1.057 115 I HN 0.272 nan 8.210 nan 0.000 0.413 116 A N 0.506 123.367 122.820 0.069 0.000 1.892 116 A HA -0.285 4.049 4.320 0.023 0.000 0.218 116 A C 2.076 179.608 177.584 -0.088 0.000 1.188 116 A CA 2.156 54.159 52.037 -0.057 0.000 0.631 116 A CB -1.060 17.832 19.000 -0.179 0.000 0.822 116 A HN 0.454 nan 8.150 nan 0.000 0.447 117 H N -1.318 117.677 119.070 -0.125 0.000 2.403 117 H HA -0.007 4.562 4.556 0.022 0.000 0.298 117 H C 1.930 177.293 175.328 0.058 0.000 1.059 117 H CA 1.385 57.377 56.048 -0.093 0.000 1.363 117 H CB -0.199 29.428 29.762 -0.224 0.000 1.410 117 H HN 0.646 nan 8.280 nan 0.000 0.528 118 D N 0.142 120.666 120.400 0.206 0.000 2.084 118 D HA -0.131 4.523 4.640 0.023 0.000 0.194 118 D C 1.784 178.232 176.300 0.247 0.000 0.990 118 D CA 1.202 55.339 54.000 0.228 0.000 0.826 118 D CB 0.018 40.918 40.800 0.166 0.000 0.971 118 D HN 0.151 nan 8.370 nan 0.000 0.453 119 I N 0.084 120.773 120.570 0.199 0.000 2.406 119 I HA -0.055 4.129 4.170 0.023 0.000 0.249 119 I C 2.087 178.323 176.117 0.198 0.000 1.122 119 I CA 0.797 62.214 61.300 0.196 0.000 1.431 119 I CB -0.953 37.167 38.000 0.200 0.000 1.087 119 I HN 0.010 nan 8.210 nan 0.000 0.424 120 S N -0.449 115.340 115.700 0.148 0.000 2.503 120 S HA 0.017 4.501 4.470 0.023 0.000 0.217 120 S C 1.967 176.678 174.600 0.185 0.000 0.999 120 S CA 0.846 59.129 58.200 0.138 0.000 0.914 120 S CB 0.436 63.651 63.200 0.026 0.000 0.782 120 S HN 0.434 nan 8.310 nan 0.000 0.520 121 S N -0.377 115.426 115.700 0.171 0.000 3.039 121 S HA 0.155 4.639 4.470 0.023 0.000 0.251 121 S C 1.489 176.208 174.600 0.199 0.000 1.064 121 S CA -0.291 58.014 58.200 0.176 0.000 0.822 121 S CB -0.683 62.610 63.200 0.154 0.000 0.802 121 S HN 0.410 nan 8.310 nan 0.000 0.519 122 Y N 3.407 123.791 120.300 0.139 0.000 2.165 122 Y HA -0.138 4.426 4.550 0.022 0.000 0.286 122 Y C 2.572 178.551 175.900 0.133 0.000 1.155 122 Y CA 2.343 60.515 58.100 0.120 0.000 1.164 122 Y CB -0.729 37.791 38.460 0.100 0.000 0.978 122 Y HN 0.483 nan 8.280 nan 0.000 0.513 123 S N -0.322 115.419 115.700 0.069 0.000 2.402 123 S HA -0.276 4.208 4.470 0.023 0.000 0.233 123 S C 1.979 176.578 174.600 -0.002 0.000 1.030 123 S CA 1.272 59.506 58.200 0.058 0.000 1.003 123 S CB -1.405 61.957 63.200 0.271 0.000 0.813 123 S HN 0.496 nan 8.310 nan 0.000 0.477 124 F N 2.075 121.824 119.950 -0.335 0.000 2.102 124 F HA 0.059 4.599 4.527 0.021 0.000 0.298 124 F C 2.445 178.140 175.800 -0.175 0.000 1.105 124 F CA 1.007 58.719 58.000 -0.480 0.000 1.239 124 F CB -0.925 37.697 39.000 -0.631 0.000 0.991 124 F HN 0.192 nan 8.300 nan 0.000 0.474 125 V N 0.263 119.998 119.914 -0.298 0.000 2.719 125 V HA -0.056 4.078 4.120 0.023 0.000 0.252 125 V C 2.429 178.317 176.094 -0.343 0.000 1.065 125 V CA 1.495 63.585 62.300 -0.351 0.000 1.086 125 V CB -0.766 30.898 31.823 -0.264 0.000 0.700 125 V HN 0.396 nan 8.190 nan 0.000 0.467 126 A N -0.303 122.204 122.820 -0.522 0.000 1.908 126 A HA -0.239 4.095 4.320 0.023 0.000 0.218 126 A C 2.193 179.732 177.584 -0.076 0.000 1.181 126 A CA 2.374 54.222 52.037 -0.314 0.000 0.627 126 A CB -0.478 18.354 19.000 -0.280 0.000 0.818 126 A HN 0.559 nan 8.150 nan 0.000 0.445 127 M N -0.770 118.810 119.600 -0.033 0.000 2.132 127 M HA -0.111 4.383 4.480 0.023 0.000 0.263 127 M C 2.538 178.861 176.300 0.037 0.000 1.065 127 M CA 1.335 56.661 55.300 0.044 0.000 1.122 127 M CB -0.396 32.100 32.600 -0.174 0.000 1.365 127 M HN 0.482 nan 8.290 nan 0.000 0.411 128 A N 0.716 123.586 122.820 0.083 0.000 1.933 128 A HA -0.165 4.169 4.320 0.023 0.000 0.218 128 A C 2.083 179.632 177.584 -0.059 0.000 1.175 128 A CA 1.643 53.710 52.037 0.051 0.000 0.628 128 A CB -0.450 18.481 19.000 -0.115 0.000 0.814 128 A HN 0.424 nan 8.150 nan 0.000 0.444 129 K N -0.244 120.115 120.400 -0.067 0.000 2.057 129 K HA -0.009 4.325 4.320 0.023 0.000 0.206 129 K C 2.170 178.733 176.600 -0.063 0.000 1.050 129 K CA 1.186 57.441 56.287 -0.052 0.000 0.935 129 K CB -0.293 32.197 32.500 -0.017 0.000 0.715 129 K HN 0.411 nan 8.250 nan 0.000 0.439 130 A N 0.849 123.632 122.820 -0.063 0.000 2.066 130 A HA -0.106 4.228 4.320 0.023 0.000 0.218 130 A C 2.104 179.515 177.584 -0.288 0.000 1.157 130 A CA 1.304 53.297 52.037 -0.073 0.000 0.670 130 A CB -0.591 18.472 19.000 0.105 0.000 0.804 130 A HN 0.626 nan 8.150 nan 0.000 0.453 131 C N -2.736 116.273 119.300 -0.485 0.000 3.125 131 C HA 0.502 4.976 4.460 0.023 0.000 0.284 131 C C 1.987 176.833 174.990 -0.241 0.000 1.386 131 C CA -0.125 58.567 59.018 -0.544 0.000 1.763 131 C CB -1.218 25.924 27.740 -0.995 0.000 2.377 131 C HN 0.602 nan 8.230 nan 0.000 0.620 132 R N 2.675 123.075 120.500 -0.167 0.000 2.103 132 R HA -0.151 4.203 4.340 0.023 0.000 0.242 132 R C 2.211 178.443 176.300 -0.113 0.000 1.142 132 R CA 2.393 58.417 56.100 -0.127 0.000 0.960 132 R CB -0.177 30.067 30.300 -0.094 0.000 0.858 132 R HN 0.727 nan 8.270 nan 0.000 0.439 133 S N -0.767 114.882 115.700 -0.085 0.000 2.561 133 S HA -0.020 4.464 4.470 0.023 0.000 0.225 133 S C 1.639 176.210 174.600 -0.049 0.000 0.977 133 S CA 0.481 58.646 58.200 -0.058 0.000 0.926 133 S CB 0.078 63.260 63.200 -0.031 0.000 0.769 133 S HN 0.339 nan 8.310 nan 0.000 0.533 134 M N 0.827 120.394 119.600 -0.056 0.000 2.502 134 M HA 0.347 4.841 4.480 0.023 0.000 0.243 134 M C -0.229 175.980 176.300 -0.152 0.000 1.130 134 M CA 0.214 55.514 55.300 -0.000 0.000 1.055 134 M CB -0.029 32.683 32.600 0.188 0.000 1.457 134 M HN 0.216 nan 8.290 nan 0.000 0.488 135 L N 1.737 122.809 121.223 -0.250 0.000 2.319 135 L HA 0.214 4.568 4.340 0.023 0.000 0.280 135 L C 0.146 176.886 176.870 -0.217 0.000 1.099 135 L CA -0.543 54.085 54.840 -0.354 0.000 0.828 135 L CB 0.195 42.056 42.059 -0.331 0.000 1.150 135 L HN 0.150 nan 8.230 nan 0.000 0.442 136 N N 3.700 122.276 118.700 -0.208 0.000 2.482 136 N HA 0.219 4.973 4.740 0.023 0.000 0.260 136 N C -2.332 173.101 175.510 -0.130 0.000 1.236 136 N CA -1.324 51.644 53.050 -0.137 0.000 0.938 136 N CB 0.441 38.854 38.487 -0.123 0.000 1.128 136 N HN 0.274 nan 8.380 nan 0.000 0.448 137 P HA 0.054 nan 4.420 nan 0.000 0.264 137 P C 0.730 177.975 177.300 -0.093 0.000 1.183 137 P CA 0.634 63.681 63.100 -0.088 0.000 0.763 137 P CB 0.301 31.961 31.700 -0.068 0.000 0.807 138 G N 1.237 109.980 108.800 -0.095 0.000 2.175 138 G HA2 -0.233 3.741 3.960 0.023 0.000 0.244 138 G HA3 -0.233 3.741 3.960 0.023 0.000 0.244 138 G C 0.513 175.347 174.900 -0.110 0.000 0.982 138 G CA -0.009 45.035 45.100 -0.093 0.000 0.641 138 G HN 0.594 nan 8.290 nan 0.000 0.527 139 S N 0.101 115.720 115.700 -0.136 0.000 2.589 139 S HA 0.649 5.133 4.470 0.023 0.000 0.265 139 S C 0.527 175.037 174.600 -0.151 0.000 1.342 139 S CA 0.654 58.757 58.200 -0.162 0.000 1.005 139 S CB 1.382 64.448 63.200 -0.223 0.000 0.909 139 S HN 1.767 nan 8.310 nan 0.000 0.555 140 A N 1.835 124.564 122.820 -0.152 0.000 2.455 140 A HA 0.711 5.045 4.320 0.023 0.000 0.300 140 A C -1.231 176.247 177.584 -0.177 0.000 1.040 140 A CA -0.697 51.254 52.037 -0.144 0.000 0.697 140 A CB 0.865 19.799 19.000 -0.110 0.000 1.265 140 A HN 0.682 nan 8.150 nan 0.000 0.407 141 L N 1.930 123.033 121.223 -0.200 0.000 2.346 141 L HA 0.797 5.151 4.340 0.023 0.000 0.274 141 L C -0.973 175.897 176.870 -0.001 0.000 1.007 141 L CA -0.951 53.727 54.840 -0.271 0.000 0.818 141 L CB 1.813 43.601 42.059 -0.452 0.000 1.284 141 L HN 0.691 nan 8.230 nan 0.000 0.424 142 L N 1.434 122.706 121.223 0.081 0.000 2.455 142 L HA 0.709 5.063 4.340 0.023 0.000 0.264 142 L C -0.544 176.310 176.870 -0.026 0.000 0.968 142 L CA 0.257 55.142 54.840 0.075 0.000 0.827 142 L CB 2.426 44.515 42.059 0.049 0.000 1.317 142 L HN 0.629 nan 8.230 nan 0.000 0.407 143 T N 3.587 118.003 114.554 -0.231 0.000 2.888 143 T HA 0.702 5.066 4.350 0.023 0.000 0.288 143 T C -1.753 172.873 174.700 -0.123 0.000 1.063 143 T CA -0.614 61.276 62.100 -0.350 0.000 1.010 143 T CB 0.959 69.251 68.868 -0.961 0.000 1.214 143 T HN 0.439 nan 8.240 nan 0.000 0.533 144 L N 2.774 123.961 121.223 -0.060 0.000 2.349 144 L HA 0.596 4.950 4.340 0.023 0.000 0.278 144 L C 0.217 177.101 176.870 0.023 0.000 0.996 144 L CA -0.363 54.473 54.840 -0.006 0.000 0.825 144 L CB 1.221 43.287 42.059 0.011 0.000 1.243 144 L HN 0.701 nan 8.230 nan 0.000 0.412 145 S N 2.919 118.642 115.700 0.039 0.000 2.798 145 S HA 0.775 5.259 4.470 0.023 0.000 0.312 145 S C -1.584 173.113 174.600 0.162 0.000 1.122 145 S CA -0.253 57.997 58.200 0.083 0.000 0.949 145 S CB 1.847 65.069 63.200 0.036 0.000 1.235 145 S HN 0.426 nan 8.310 nan 0.000 0.552 146 Y N 0.671 120.981 120.300 0.016 0.000 2.571 146 Y HA 0.433 5.005 4.550 0.036 0.000 0.341 146 Y C 0.109 175.992 175.900 -0.028 0.000 1.076 146 Y CA -0.965 57.115 58.100 -0.033 0.000 1.029 146 Y CB 1.090 39.477 38.460 -0.122 0.000 1.308 146 Y HN 0.526 nan 8.280 nan 0.000 0.461 147 L N 3.727 124.406 121.223 -0.907 0.000 2.349 147 L HA 0.054 4.408 4.340 0.023 0.000 0.220 147 L C 1.884 178.455 176.870 -0.499 0.000 1.130 147 L CA 2.491 56.972 54.840 -0.598 0.000 0.791 147 L CB -0.883 40.826 42.059 -0.584 0.000 0.918 147 L HN 1.008 nan 8.230 nan 0.000 0.444 148 G N -1.078 107.348 108.800 -0.624 0.000 2.462 148 G HA2 -0.280 3.694 3.960 0.023 0.000 0.220 148 G HA3 -0.280 3.694 3.960 0.023 0.000 0.220 148 G C 1.627 176.555 174.900 0.047 0.000 1.121 148 G CA 0.705 45.718 45.100 -0.144 0.000 0.758 148 G HN 0.615 nan 8.290 nan 0.000 0.559 149 A N 0.807 123.652 122.820 0.042 0.000 1.933 149 A HA -0.031 4.303 4.320 0.023 0.000 0.218 149 A C 2.180 179.784 177.584 0.033 0.000 1.175 149 A CA 1.903 53.977 52.037 0.061 0.000 0.628 149 A CB -0.244 18.791 19.000 0.059 0.000 0.814 149 A HN 0.489 nan 8.150 nan 0.000 0.444 150 E N -1.312 118.890 120.200 0.003 0.000 2.216 150 E HA 0.059 4.423 4.350 0.023 0.000 0.192 150 E C 0.303 176.904 176.600 0.002 0.000 0.973 150 E CA 0.183 56.591 56.400 0.014 0.000 0.851 150 E CB 0.216 29.932 29.700 0.027 0.000 0.804 150 E HN 0.332 nan 8.360 nan 0.000 0.477 151 R N 0.239 120.728 120.500 -0.019 0.000 2.854 151 R HA 0.575 4.929 4.340 0.023 0.000 0.271 151 R C -0.914 175.384 176.300 -0.004 0.000 0.994 151 R CA -0.816 55.278 56.100 -0.010 0.000 0.945 151 R CB 1.657 31.949 30.300 -0.014 0.000 1.194 151 R HN -0.041 nan 8.270 nan 0.000 0.476 152 A N 2.971 125.793 122.820 0.004 0.000 2.347 152 A HA 0.454 4.788 4.320 0.023 0.000 0.287 152 A C 0.063 177.665 177.584 0.030 0.000 1.199 152 A CA -0.162 51.879 52.037 0.006 0.000 0.851 152 A CB -0.191 18.809 19.000 0.000 0.000 1.118 152 A HN 0.568 nan 8.150 nan 0.000 0.525 153 I N 4.056 124.662 120.570 0.060 0.000 2.433 153 I HA 0.311 4.495 4.170 0.023 0.000 0.292 153 I C -2.214 173.974 176.117 0.117 0.000 1.001 153 I CA -2.314 59.036 61.300 0.083 0.000 1.119 153 I CB 2.202 40.253 38.000 0.085 0.000 1.289 153 I HN 0.425 nan 8.210 nan 0.000 0.438 154 P HA 0.095 nan 4.420 nan 0.000 0.265 154 P C 0.043 177.427 177.300 0.139 0.000 1.187 154 P CA 0.383 63.544 63.100 0.101 0.000 0.766 154 P CB 0.294 32.033 31.700 0.066 0.000 0.820 155 N N 0.147 118.933 118.700 0.144 0.000 2.805 155 N HA -0.316 4.438 4.740 0.023 0.000 0.216 155 N C 1.065 176.686 175.510 0.185 0.000 0.930 155 N CA 1.738 54.876 53.050 0.146 0.000 1.376 155 N CB -1.844 36.718 38.487 0.126 0.000 0.939 155 N HN 0.489 nan 8.380 nan 0.000 0.583 156 Y N 2.982 123.329 120.300 0.079 0.000 2.256 156 Y HA -0.220 4.344 4.550 0.023 0.000 0.288 156 Y C 1.495 177.430 175.900 0.058 0.000 1.155 156 Y CA 2.335 60.479 58.100 0.073 0.000 1.203 156 Y CB -0.080 38.454 38.460 0.123 0.000 0.980 156 Y HN 0.195 nan 8.280 nan 0.000 0.530 157 N N -0.879 117.897 118.700 0.127 0.000 1.150 157 N HA -0.366 4.388 4.740 0.023 0.000 0.130 157 N C 1.223 176.728 175.510 -0.008 0.000 0.650 157 N CA 1.924 55.040 53.050 0.110 0.000 0.910 157 N CB -1.506 37.140 38.487 0.265 0.000 1.255 157 N HN 0.262 nan 8.380 nan 0.000 0.537 158 V N 1.336 121.331 119.914 0.136 0.000 2.720 158 V HA -0.149 3.985 4.120 0.023 0.000 0.256 158 V C 2.305 178.293 176.094 -0.178 0.000 1.082 158 V CA 1.694 64.052 62.300 0.098 0.000 1.101 158 V CB -0.390 31.564 31.823 0.217 0.000 0.693 158 V HN 0.349 nan 8.190 nan 0.000 0.479 159 M N -0.012 119.368 119.600 -0.367 0.000 2.202 159 M HA -0.105 4.389 4.480 0.023 0.000 0.262 159 M C 2.230 178.324 176.300 -0.342 0.000 1.063 159 M CA 1.840 56.798 55.300 -0.569 0.000 1.097 159 M CB -1.828 30.125 32.600 -1.079 0.000 1.382 159 M HN 0.481 nan 8.290 nan 0.000 0.413 160 G N -0.017 108.712 108.800 -0.118 0.000 2.418 160 G HA2 -0.147 3.827 3.960 0.023 0.000 0.217 160 G HA3 -0.147 3.827 3.960 0.023 0.000 0.217 160 G C 1.509 176.430 174.900 0.035 0.000 1.158 160 G CA 0.474 45.689 45.100 0.191 0.000 0.771 160 G HN 0.340 nan 8.290 nan 0.000 0.545 161 L N 1.228 122.427 121.223 -0.041 0.000 2.083 161 L HA 0.083 4.437 4.340 0.023 0.000 0.209 161 L C 3.253 180.033 176.870 -0.149 0.000 1.083 161 L CA 1.691 56.536 54.840 0.008 0.000 0.752 161 L CB -0.580 41.569 42.059 0.149 0.000 0.899 161 L HN 0.266 nan 8.230 nan 0.000 0.433 162 A N -1.009 121.509 122.820 -0.504 0.000 1.930 162 A HA -0.153 4.181 4.320 0.023 0.000 0.217 162 A C 2.279 179.756 177.584 -0.179 0.000 1.175 162 A CA 1.294 52.941 52.037 -0.649 0.000 0.627 162 A CB -0.292 18.332 19.000 -0.627 0.000 0.815 162 A HN 0.203 nan 8.150 nan 0.000 0.443 163 K N -0.012 120.357 120.400 -0.051 0.000 2.155 163 K HA 0.060 4.394 4.320 0.023 0.000 0.203 163 K C 2.189 178.828 176.600 0.065 0.000 1.052 163 K CA 1.185 57.507 56.287 0.057 0.000 0.948 163 K CB -0.738 31.860 32.500 0.163 0.000 0.728 163 K HN 0.443 nan 8.250 nan 0.000 0.448 164 A N 0.978 123.836 122.820 0.064 0.000 1.898 164 A HA -0.160 4.174 4.320 0.023 0.000 0.216 164 A C 2.435 180.083 177.584 0.106 0.000 1.181 164 A CA 2.161 54.248 52.037 0.084 0.000 0.620 164 A CB -0.663 18.391 19.000 0.090 0.000 0.819 164 A HN 0.320 nan 8.150 nan 0.000 0.442 165 S N -0.666 115.103 115.700 0.115 0.000 2.368 165 S HA -0.163 4.321 4.470 0.023 0.000 0.225 165 S C 1.957 176.642 174.600 0.142 0.000 1.030 165 S CA 1.595 59.886 58.200 0.151 0.000 0.999 165 S CB -0.480 62.854 63.200 0.223 0.000 0.844 165 S HN 0.505 nan 8.310 nan 0.000 0.459 166 L N 1.904 123.195 121.223 0.114 0.000 2.017 166 L HA -0.047 4.307 4.340 0.023 0.000 0.208 166 L C 2.287 179.238 176.870 0.134 0.000 1.073 166 L CA 2.158 57.074 54.840 0.126 0.000 0.745 166 L CB -0.882 41.227 42.059 0.084 0.000 0.894 166 L HN 0.370 nan 8.230 nan 0.000 0.432 167 E N -0.333 119.929 120.200 0.104 0.000 2.085 167 E HA -0.251 4.113 4.350 0.023 0.000 0.194 167 E C 2.160 178.837 176.600 0.128 0.000 0.994 167 E CA 1.197 57.653 56.400 0.094 0.000 0.801 167 E CB -0.384 29.355 29.700 0.064 0.000 0.743 167 E HN 0.675 nan 8.360 nan 0.000 0.453 168 A N 1.815 124.728 122.820 0.156 0.000 1.902 168 A HA -0.245 4.089 4.320 0.023 0.000 0.217 168 A C 2.006 179.768 177.584 0.297 0.000 1.181 168 A CA 1.643 53.818 52.037 0.229 0.000 0.623 168 A CB -0.591 18.559 19.000 0.250 0.000 0.818 168 A HN 0.137 nan 8.150 nan 0.000 0.443 169 N N 0.299 119.141 118.700 0.238 0.000 2.104 169 N HA -0.137 4.617 4.740 0.023 0.000 0.190 169 N C 1.595 177.241 175.510 0.226 0.000 1.024 169 N CA 1.694 54.883 53.050 0.231 0.000 0.853 169 N CB -0.489 38.130 38.487 0.220 0.000 1.008 169 N HN 0.194 nan 8.380 nan 0.000 0.424 170 V N 1.161 121.218 119.914 0.238 0.000 2.287 170 V HA -0.226 3.908 4.120 0.023 0.000 0.248 170 V C 2.456 178.614 176.094 0.107 0.000 1.053 170 V CA 1.720 64.145 62.300 0.208 0.000 1.027 170 V CB -0.391 31.535 31.823 0.172 0.000 0.646 170 V HN 0.346 nan 8.190 nan 0.000 0.447 171 R N -1.475 119.075 120.500 0.082 0.000 2.066 171 R HA -0.145 4.209 4.340 0.023 0.000 0.232 171 R C 2.329 178.582 176.300 -0.079 0.000 1.131 171 R CA 1.878 57.961 56.100 -0.028 0.000 0.955 171 R CB -0.454 29.794 30.300 -0.086 0.000 0.851 171 R HN 0.512 nan 8.270 nan 0.000 0.432 172 Y N 0.457 120.768 120.300 0.018 0.000 2.242 172 Y HA -0.128 4.436 4.550 0.023 0.000 0.291 172 Y C 2.394 178.280 175.900 -0.023 0.000 1.137 172 Y CA 1.313 59.416 58.100 0.004 0.000 1.181 172 Y CB -0.123 38.348 38.460 0.018 0.000 0.989 172 Y HN -0.000 nan 8.280 nan 0.000 0.527 173 M N -0.940 118.716 119.600 0.094 0.000 2.099 173 M HA -0.206 4.288 4.480 0.023 0.000 0.262 173 M C 2.546 178.818 176.300 -0.046 0.000 1.067 173 M CA 1.712 56.999 55.300 -0.022 0.000 1.124 173 M CB -0.463 32.059 32.600 -0.130 0.000 1.353 173 M HN 0.289 nan 8.290 nan 0.000 0.410 174 A N 0.418 123.216 122.820 -0.037 0.000 1.908 174 A HA -0.213 4.121 4.320 0.023 0.000 0.218 174 A C 1.883 179.434 177.584 -0.054 0.000 1.181 174 A CA 2.323 54.330 52.037 -0.051 0.000 0.627 174 A CB -0.975 18.000 19.000 -0.041 0.000 0.818 174 A HN 0.513 nan 8.150 nan 0.000 0.445 175 N N -0.120 118.546 118.700 -0.057 0.000 2.188 175 N HA -0.022 4.732 4.740 0.023 0.000 0.184 175 N C 1.668 177.159 175.510 -0.033 0.000 1.018 175 N CA 1.642 54.657 53.050 -0.059 0.000 0.858 175 N CB -0.309 38.120 38.487 -0.097 0.000 0.989 175 N HN 0.368 nan 8.380 nan 0.000 0.426 176 A N -0.138 122.674 122.820 -0.013 0.000 1.930 176 A HA 0.042 4.376 4.320 0.023 0.000 0.215 176 A C 1.974 179.538 177.584 -0.034 0.000 1.176 176 A CA 0.988 53.020 52.037 -0.009 0.000 0.632 176 A CB -0.234 18.772 19.000 0.010 0.000 0.819 176 A HN 0.344 nan 8.150 nan 0.000 0.445 177 M N -0.800 118.768 119.600 -0.053 0.000 2.465 177 M HA 0.132 4.626 4.480 0.023 0.000 0.249 177 M C 2.041 178.298 176.300 -0.072 0.000 1.130 177 M CA 0.543 55.800 55.300 -0.071 0.000 1.067 177 M CB 0.055 32.595 32.600 -0.101 0.000 1.394 177 M HN 0.423 nan 8.290 nan 0.000 0.483 178 G N 2.508 111.270 108.800 -0.063 0.000 2.491 178 G HA2 -0.180 3.794 3.960 0.023 0.000 0.218 178 G HA3 -0.180 3.794 3.960 0.023 0.000 0.218 178 G C -0.908 173.958 174.900 -0.055 0.000 1.180 178 G CA 0.776 45.840 45.100 -0.061 0.000 0.774 178 G HN 0.332 nan 8.290 nan 0.000 0.562 179 P HA -0.058 nan 4.420 nan 0.000 0.219 179 P C 1.582 178.855 177.300 -0.045 0.000 1.146 179 P CA 1.454 64.529 63.100 -0.041 0.000 0.808 179 P CB -0.046 31.634 31.700 -0.033 0.000 0.779 180 E N -0.677 119.492 120.200 -0.052 0.000 2.489 180 E HA 0.099 4.463 4.350 0.023 0.000 0.193 180 E C 0.830 177.390 176.600 -0.067 0.000 1.057 180 E CA 0.724 57.090 56.400 -0.057 0.000 0.866 180 E CB -0.631 29.033 29.700 -0.059 0.000 0.916 180 E HN 0.172 nan 8.360 nan 0.000 0.500 181 G N 0.367 109.125 108.800 -0.070 0.000 2.135 181 G HA2 -0.181 3.793 3.960 0.023 0.000 0.183 181 G HA3 -0.181 3.793 3.960 0.023 0.000 0.183 181 G C -0.207 174.636 174.900 -0.095 0.000 1.004 181 G CA -0.006 45.047 45.100 -0.077 0.000 0.677 181 G HN 0.176 nan 8.290 nan 0.000 0.512 182 V N 0.820 120.673 119.914 -0.101 0.000 2.540 182 V HA 0.663 4.797 4.120 0.023 0.000 0.302 182 V C 0.545 176.571 176.094 -0.114 0.000 1.035 182 V CA -0.921 61.305 62.300 -0.124 0.000 0.873 182 V CB 1.677 33.413 31.823 -0.145 0.000 0.992 182 V HN 0.376 nan 8.190 nan 0.000 0.428 183 R N 2.630 123.060 120.500 -0.118 0.000 2.598 183 R HA 0.848 5.202 4.340 0.023 0.000 0.279 183 R C -1.442 174.798 176.300 -0.101 0.000 0.984 183 R CA -0.711 55.329 56.100 -0.100 0.000 0.999 183 R CB 2.190 32.431 30.300 -0.098 0.000 1.114 183 R HN 0.493 nan 8.270 nan 0.000 0.493 184 V N 2.876 122.750 119.914 -0.067 0.000 2.569 184 V HA 0.388 4.522 4.120 0.023 0.000 0.301 184 V C -0.641 175.470 176.094 0.029 0.000 1.044 184 V CA -0.868 61.419 62.300 -0.022 0.000 0.874 184 V CB 1.647 33.446 31.823 -0.040 0.000 1.002 184 V HN 0.808 nan 8.190 nan 0.000 0.424 185 N N 1.958 120.692 118.700 0.057 0.000 2.831 185 N HA 0.894 5.648 4.740 0.023 0.000 0.276 185 N C -0.795 174.742 175.510 0.045 0.000 1.416 185 N CA -0.461 52.615 53.050 0.042 0.000 0.799 185 N CB 2.703 41.195 38.487 0.007 0.000 1.554 185 N HN 0.767 nan 8.380 nan 0.000 0.541 186 A N 0.265 123.092 122.820 0.011 0.000 2.515 186 A HA 0.736 5.070 4.320 0.023 0.000 0.296 186 A C -1.093 176.479 177.584 -0.020 0.000 1.094 186 A CA -0.544 51.481 52.037 -0.020 0.000 0.718 186 A CB 1.089 20.067 19.000 -0.037 0.000 1.307 186 A HN 0.543 nan 8.150 nan 0.000 0.408 187 I N 1.314 121.877 120.570 -0.012 0.000 2.354 187 I HA 0.298 4.482 4.170 0.023 0.000 0.292 187 I C 0.500 176.607 176.117 -0.016 0.000 0.989 187 I CA -0.284 61.014 61.300 -0.004 0.000 1.188 187 I CB 1.987 40.009 38.000 0.036 0.000 1.342 187 I HN 0.547 nan 8.210 nan 0.000 0.457 188 S N 6.238 121.901 115.700 -0.061 0.000 2.473 188 S HA 0.570 5.054 4.470 0.023 0.000 0.312 188 S C 0.064 174.708 174.600 0.073 0.000 1.087 188 S CA -0.640 57.542 58.200 -0.030 0.000 1.077 188 S CB -0.013 63.078 63.200 -0.183 0.000 1.065 188 S HN 0.639 nan 8.310 nan 0.000 0.510 189 A N 4.086 126.977 122.820 0.119 0.000 2.322 189 A HA 0.732 5.066 4.320 0.023 0.000 0.269 189 A C 0.915 178.611 177.584 0.188 0.000 1.094 189 A CA -0.223 51.892 52.037 0.129 0.000 0.807 189 A CB 0.185 19.242 19.000 0.095 0.000 1.047 189 A HN 0.896 nan 8.150 nan 0.000 0.487 190 G N 0.501 109.385 108.800 0.140 0.000 2.651 190 G HA2 0.503 4.477 3.960 0.023 0.000 0.260 190 G HA3 0.503 4.477 3.960 0.023 0.000 0.260 190 G C -2.485 172.470 174.900 0.092 0.000 1.216 190 G CA -1.115 44.060 45.100 0.124 0.000 0.913 190 G HN 0.599 nan 8.290 nan 0.000 0.535 191 P HA 0.270 nan 4.420 nan 0.000 0.271 191 P C -0.628 176.749 177.300 0.128 0.000 1.220 191 P CA 0.355 63.490 63.100 0.058 0.000 0.768 191 P CB 0.868 32.532 31.700 -0.060 0.000 0.848 192 I N 2.230 122.927 120.570 0.212 0.000 2.569 192 I HA 0.308 4.492 4.170 0.023 0.000 0.290 192 I C 0.417 176.630 176.117 0.160 0.000 1.088 192 I CA -1.299 60.094 61.300 0.154 0.000 1.047 192 I CB 2.502 40.539 38.000 0.062 0.000 1.237 192 I HN 0.134 nan 8.210 nan 0.000 0.421 193 R N 4.621 125.230 120.500 0.181 0.000 2.402 193 R HA 0.280 4.634 4.340 0.023 0.000 0.331 193 R C -0.346 175.926 176.300 -0.046 0.000 1.040 193 R CA 0.299 56.457 56.100 0.097 0.000 0.980 193 R CB -0.085 30.306 30.300 0.151 0.000 0.967 193 R HN 0.798 nan 8.270 nan 0.000 0.440 194 T N -0.053 114.403 114.554 -0.163 0.000 2.864 194 T HA 0.329 4.693 4.350 0.023 0.000 0.289 194 T C 1.280 175.890 174.700 -0.150 0.000 1.082 194 T CA -0.998 61.024 62.100 -0.130 0.000 1.009 194 T CB 0.841 69.638 68.868 -0.119 0.000 1.234 194 T HN 0.357 nan 8.240 nan 0.000 0.526 195 L N 0.646 121.810 121.223 -0.098 0.000 2.012 195 L HA -0.005 4.349 4.340 0.023 0.000 0.210 195 L C 3.216 180.023 176.870 -0.105 0.000 1.073 195 L CA 1.946 56.738 54.840 -0.081 0.000 0.748 195 L CB -0.938 41.096 42.059 -0.040 0.000 0.891 195 L HN 0.944 nan 8.230 nan 0.000 0.431 196 A N -0.261 122.495 122.820 -0.105 0.000 1.930 196 A HA -0.128 4.206 4.320 0.023 0.000 0.217 196 A C 2.513 179.971 177.584 -0.211 0.000 1.175 196 A CA 1.548 53.520 52.037 -0.108 0.000 0.627 196 A CB -0.708 18.252 19.000 -0.066 0.000 0.815 196 A HN 0.407 nan 8.150 nan 0.000 0.443 197 A N -0.351 122.251 122.820 -0.362 0.000 1.940 197 A HA -0.079 4.255 4.320 0.023 0.000 0.219 197 A C 2.273 179.452 177.584 -0.676 0.000 1.176 197 A CA 1.938 53.526 52.037 -0.749 0.000 0.631 197 A CB -0.774 17.445 19.000 -1.301 0.000 0.814 197 A HN 0.449 nan 8.150 nan 0.000 0.446 198 S N -0.470 114.999 115.700 -0.386 0.000 2.555 198 S HA 0.048 4.532 4.470 0.023 0.000 0.230 198 S C 1.704 176.249 174.600 -0.091 0.000 0.978 198 S CA 0.642 58.733 58.200 -0.181 0.000 0.934 198 S CB -0.192 62.948 63.200 -0.100 0.000 0.766 198 S HN 0.758 nan 8.310 nan 0.000 0.533 199 G N 0.851 109.588 108.800 -0.104 0.000 2.777 199 G HA2 0.205 4.179 3.960 0.023 0.000 0.211 199 G HA3 0.205 4.179 3.960 0.023 0.000 0.211 199 G C 0.393 175.274 174.900 -0.032 0.000 1.149 199 G CA -0.232 44.834 45.100 -0.056 0.000 0.785 199 G HN 0.423 nan 8.290 nan 0.000 0.536 200 I N 1.181 121.738 120.570 -0.022 0.000 2.416 200 I HA 0.145 4.329 4.170 0.023 0.000 0.288 200 I C 0.608 176.787 176.117 0.103 0.000 1.051 200 I CA -0.572 60.764 61.300 0.060 0.000 1.375 200 I CB 1.374 39.458 38.000 0.140 0.000 1.407 200 I HN -0.086 nan 8.210 nan 0.000 0.516 201 K N 6.477 126.928 120.400 0.085 0.000 2.484 201 K HA -0.077 4.257 4.320 0.023 0.000 0.280 201 K C -0.157 176.503 176.600 0.100 0.000 1.013 201 K CA 0.262 56.596 56.287 0.079 0.000 1.029 201 K CB 0.264 32.800 32.500 0.060 0.000 0.902 201 K HN 0.635 nan 8.250 nan 0.000 0.481 202 D N 3.270 123.724 120.400 0.090 0.000 2.870 202 D HA -0.239 4.415 4.640 0.023 0.000 0.228 202 D C 0.331 176.681 176.300 0.085 0.000 1.147 202 D CA 0.781 54.824 54.000 0.072 0.000 0.757 202 D CB -1.387 39.437 40.800 0.040 0.000 1.091 202 D HN 0.616 nan 8.370 nan 0.000 0.429 203 F N 0.899 120.848 119.950 -0.001 0.000 2.161 203 F HA -0.148 4.392 4.527 0.021 0.000 0.300 203 F C 2.446 178.238 175.800 -0.013 0.000 1.089 203 F CA 2.139 60.130 58.000 -0.015 0.000 1.282 203 F CB -0.062 38.923 39.000 -0.025 0.000 1.010 203 F HN 0.040 nan 8.300 nan 0.000 0.485 204 R N 0.614 121.115 120.500 0.001 0.000 2.103 204 R HA -0.216 4.138 4.340 0.023 0.000 0.242 204 R C 2.194 178.411 176.300 -0.140 0.000 1.142 204 R CA 2.078 58.140 56.100 -0.064 0.000 0.960 204 R CB -0.204 30.108 30.300 0.020 0.000 0.858 204 R HN 0.284 nan 8.270 nan 0.000 0.439 205 K N -0.318 120.020 120.400 -0.103 0.000 2.103 205 K HA -0.087 4.247 4.320 0.023 0.000 0.204 205 K C 2.188 178.717 176.600 -0.119 0.000 1.052 205 K CA 1.688 57.927 56.287 -0.081 0.000 0.945 205 K CB -0.078 32.397 32.500 -0.042 0.000 0.722 205 K HN 0.215 nan 8.250 nan 0.000 0.443 206 M N 0.555 120.023 119.600 -0.221 0.000 2.086 206 M HA -0.190 4.304 4.480 0.023 0.000 0.261 206 M C 2.241 178.359 176.300 -0.303 0.000 1.067 206 M CA 1.335 56.490 55.300 -0.243 0.000 1.116 206 M CB -0.374 32.037 32.600 -0.316 0.000 1.348 206 M HN 0.082 nan 8.290 nan 0.000 0.407 207 L N 0.596 121.504 121.223 -0.526 0.000 2.012 207 L HA -0.162 4.192 4.340 0.023 0.000 0.210 207 L C 2.586 179.347 176.870 -0.182 0.000 1.073 207 L CA 2.256 56.855 54.840 -0.402 0.000 0.748 207 L CB -0.830 40.949 42.059 -0.467 0.000 0.891 207 L HN 0.247 nan 8.230 nan 0.000 0.431 208 A N -1.614 121.132 122.820 -0.124 0.000 1.902 208 A HA -0.306 4.028 4.320 0.023 0.000 0.217 208 A C 2.260 179.844 177.584 -0.001 0.000 1.181 208 A CA 1.832 53.841 52.037 -0.046 0.000 0.623 208 A CB -1.048 17.937 19.000 -0.024 0.000 0.818 208 A HN 0.735 nan 8.150 nan 0.000 0.443 209 H N -0.642 118.392 119.070 -0.060 0.000 2.321 209 H HA -0.164 4.405 4.556 0.021 0.000 0.300 209 H C 2.022 177.379 175.328 0.048 0.000 1.087 209 H CA 2.288 58.335 56.048 -0.001 0.000 1.319 209 H CB -0.680 29.085 29.762 0.005 0.000 1.379 209 H HN 0.416 nan 8.280 nan 0.000 0.501 210 C N 0.686 119.933 119.300 -0.089 0.000 2.413 210 C HA -0.112 4.362 4.460 0.023 0.000 0.277 210 C C 2.637 177.602 174.990 -0.043 0.000 1.265 210 C CA 1.293 60.244 59.018 -0.113 0.000 1.752 210 C CB -0.795 26.753 27.740 -0.319 0.000 1.998 210 C HN 0.749 nan 8.230 nan 0.000 0.489 211 E N 0.920 121.084 120.200 -0.060 0.000 2.085 211 E HA -0.215 4.149 4.350 0.023 0.000 0.194 211 E C 2.201 178.781 176.600 -0.033 0.000 0.994 211 E CA 1.473 57.852 56.400 -0.034 0.000 0.801 211 E CB -0.159 29.520 29.700 -0.035 0.000 0.743 211 E HN 0.622 nan 8.360 nan 0.000 0.453 212 A N 0.433 123.217 122.820 -0.060 0.000 1.968 212 A HA -0.090 4.244 4.320 0.023 0.000 0.217 212 A C 2.168 179.705 177.584 -0.078 0.000 1.169 212 A CA 1.484 53.484 52.037 -0.062 0.000 0.638 212 A CB -0.188 18.775 19.000 -0.062 0.000 0.812 212 A HN 0.320 nan 8.150 nan 0.000 0.446 213 V N -3.824 116.020 119.914 -0.117 0.000 3.578 213 V HA 0.197 4.331 4.120 0.023 0.000 0.290 213 V C 0.593 176.660 176.094 -0.045 0.000 1.376 213 V CA 0.303 62.537 62.300 -0.110 0.000 1.083 213 V CB -0.805 30.888 31.823 -0.217 0.000 0.911 213 V HN 0.180 nan 8.190 nan 0.000 0.433 214 T N 3.645 118.231 114.554 0.053 0.000 2.916 214 T HA 0.233 4.597 4.350 0.023 0.000 0.303 214 T C -1.399 173.310 174.700 0.015 0.000 1.025 214 T CA -0.055 62.100 62.100 0.091 0.000 1.142 214 T CB 1.348 70.291 68.868 0.125 0.000 0.947 214 T HN 0.264 nan 8.240 nan 0.000 0.544 215 P HA -0.102 nan 4.420 nan 0.000 0.216 215 P C 1.410 178.707 177.300 -0.004 0.000 1.153 215 P CA 1.023 64.113 63.100 -0.017 0.000 0.858 215 P CB -0.165 31.521 31.700 -0.022 0.000 0.789 216 I N -5.553 115.023 120.570 0.010 0.000 3.564 216 I HA 0.174 4.358 4.170 0.023 0.000 0.294 216 I C 0.022 176.143 176.117 0.007 0.000 1.289 216 I CA 0.087 61.392 61.300 0.009 0.000 1.325 216 I CB -0.463 37.547 38.000 0.015 0.000 1.039 216 I HN -0.226 nan 8.210 nan 0.000 0.474 217 R N 2.245 122.750 120.500 0.007 0.000 3.525 217 R HA -0.179 4.175 4.340 0.023 0.000 0.276 217 R C -0.442 175.860 176.300 0.003 0.000 1.116 217 R CA 1.185 57.285 56.100 0.001 0.000 0.745 217 R CB -2.051 28.245 30.300 -0.005 0.000 1.185 217 R HN 0.870 nan 8.270 nan 0.000 0.454 218 R N -2.918 117.587 120.500 0.009 0.000 2.716 218 R HA 0.493 4.847 4.340 0.023 0.000 0.271 218 R C -0.644 175.664 176.300 0.012 0.000 1.028 218 R CA -0.641 55.464 56.100 0.008 0.000 0.883 218 R CB 0.852 31.158 30.300 0.010 0.000 1.250 218 R HN 0.004 nan 8.270 nan 0.000 0.465 219 T N -0.912 113.646 114.554 0.006 0.000 2.922 219 T HA 0.488 4.852 4.350 0.023 0.000 0.285 219 T C 0.883 175.597 174.700 0.023 0.000 1.005 219 T CA -0.550 61.554 62.100 0.007 0.000 1.061 219 T CB 1.394 70.256 68.868 -0.010 0.000 1.007 219 T HN 0.661 nan 8.240 nan 0.000 0.502 220 V N 0.226 120.160 119.914 0.032 0.000 3.133 220 V HA 0.688 4.822 4.120 0.023 0.000 0.305 220 V C 0.536 176.656 176.094 0.043 0.000 1.084 220 V CA -0.485 61.840 62.300 0.041 0.000 1.089 220 V CB 0.375 32.229 31.823 0.053 0.000 1.073 220 V HN 1.272 nan 8.190 nan 0.000 0.477 221 T N 0.073 114.653 114.554 0.044 0.000 2.938 221 T HA 0.547 4.911 4.350 0.023 0.000 0.285 221 T C 1.135 175.867 174.700 0.053 0.000 1.028 221 T CA -0.128 61.999 62.100 0.046 0.000 1.005 221 T CB 1.483 70.376 68.868 0.042 0.000 1.157 221 T HN 1.082 nan 8.240 nan 0.000 0.550 222 I N -1.621 118.983 120.570 0.057 0.000 2.614 222 I HA 0.021 4.205 4.170 0.023 0.000 0.258 222 I C 1.690 177.849 176.117 0.070 0.000 1.189 222 I CA 1.124 62.465 61.300 0.068 0.000 1.462 222 I CB -0.536 37.513 38.000 0.081 0.000 1.092 222 I HN 0.473 nan 8.210 nan 0.000 0.442 223 E N 1.899 122.136 120.200 0.063 0.000 2.072 223 E HA -0.153 4.211 4.350 0.023 0.000 0.190 223 E C 1.814 178.451 176.600 0.061 0.000 0.982 223 E CA 1.376 57.812 56.400 0.059 0.000 0.803 223 E CB -0.297 29.434 29.700 0.051 0.000 0.755 223 E HN 0.509 nan 8.360 nan 0.000 0.453 224 D N -0.023 120.410 120.400 0.056 0.000 2.104 224 D HA -0.128 4.526 4.640 0.023 0.000 0.194 224 D C 1.994 178.334 176.300 0.067 0.000 0.994 224 D CA 1.055 55.088 54.000 0.056 0.000 0.830 224 D CB -0.273 40.557 40.800 0.050 0.000 0.959 224 D HN 0.032 nan 8.370 nan 0.000 0.452 225 V N 0.958 120.914 119.914 0.069 0.000 2.427 225 V HA -0.129 4.005 4.120 0.023 0.000 0.248 225 V C 2.542 178.689 176.094 0.088 0.000 1.051 225 V CA 1.927 64.273 62.300 0.077 0.000 1.048 225 V CB -0.959 30.906 31.823 0.071 0.000 0.666 225 V HN 0.233 nan 8.190 nan 0.000 0.456 226 G N 0.211 109.061 108.800 0.084 0.000 2.418 226 G HA2 -0.264 3.710 3.960 0.023 0.000 0.217 226 G HA3 -0.264 3.710 3.960 0.023 0.000 0.217 226 G C 1.454 176.423 174.900 0.115 0.000 1.158 226 G CA 0.891 46.045 45.100 0.089 0.000 0.771 226 G HN 0.501 nan 8.290 nan 0.000 0.545 227 N N 0.819 119.589 118.700 0.117 0.000 2.120 227 N HA -0.070 4.684 4.740 0.023 0.000 0.188 227 N C 2.517 178.149 175.510 0.204 0.000 1.024 227 N CA 1.273 54.420 53.050 0.161 0.000 0.852 227 N CB -0.388 38.173 38.487 0.123 0.000 1.003 227 N HN 0.196 nan 8.380 nan 0.000 0.424 228 S N 0.572 116.365 115.700 0.155 0.000 2.383 228 S HA 0.007 4.491 4.470 0.023 0.000 0.227 228 S C 2.018 176.758 174.600 0.233 0.000 1.026 228 S CA 0.944 59.255 58.200 0.185 0.000 0.981 228 S CB -0.136 63.137 63.200 0.122 0.000 0.818 228 S HN 0.488 nan 8.310 nan 0.000 0.472 229 A N 1.537 124.461 122.820 0.174 0.000 1.898 229 A HA 0.178 4.512 4.320 0.023 0.000 0.216 229 A C 2.347 180.035 177.584 0.173 0.000 1.181 229 A CA 1.569 53.693 52.037 0.145 0.000 0.620 229 A CB -1.071 17.996 19.000 0.113 0.000 0.819 229 A HN 0.496 nan 8.150 nan 0.000 0.442 230 A N -0.742 122.213 122.820 0.225 0.000 1.883 230 A HA -0.084 4.250 4.320 0.023 0.000 0.217 230 A C 2.070 179.919 177.584 0.442 0.000 1.186 230 A CA 1.721 53.938 52.037 0.299 0.000 0.624 230 A CB -0.836 18.340 19.000 0.294 0.000 0.822 230 A HN 0.820 nan 8.150 nan 0.000 0.444 231 F N 0.704 120.812 119.950 0.262 0.000 2.095 231 F HA -0.168 4.371 4.527 0.020 0.000 0.298 231 F C 1.774 177.582 175.800 0.014 0.000 1.104 231 F CA 1.954 59.962 58.000 0.014 0.000 1.232 231 F CB -0.374 38.567 39.000 -0.099 0.000 0.987 231 F HN 0.128 nan 8.300 nan 0.000 0.475 232 L N -0.581 120.573 121.223 -0.114 0.000 2.362 232 L HA -0.208 4.146 4.340 0.023 0.000 0.219 232 L C 1.868 178.635 176.870 -0.172 0.000 1.134 232 L CA 0.582 55.277 54.840 -0.242 0.000 0.807 232 L CB -0.688 41.356 42.059 -0.025 0.000 0.927 232 L HN 0.301 nan 8.230 nan 0.000 0.447 233 C N -0.930 118.330 119.300 -0.065 0.000 2.855 233 C HA 0.161 4.636 4.460 0.023 0.000 0.279 233 C C 1.582 176.551 174.990 -0.034 0.000 1.270 233 C CA -0.440 58.555 59.018 -0.038 0.000 1.702 233 C CB -1.139 26.616 27.740 0.024 0.000 1.949 233 C HN 0.516 nan 8.230 nan 0.000 0.618 234 S N -0.015 115.647 115.700 -0.063 0.000 2.718 234 S HA 0.358 4.842 4.470 0.023 0.000 0.300 234 S C 0.215 174.742 174.600 -0.121 0.000 1.117 234 S CA -0.255 57.939 58.200 -0.010 0.000 1.002 234 S CB 0.924 64.217 63.200 0.156 0.000 1.092 234 S HN 0.208 nan 8.310 nan 0.000 0.542 235 D N 0.557 120.917 120.400 -0.067 0.000 2.371 235 D HA 0.072 4.726 4.640 0.023 0.000 0.221 235 D C 1.613 177.841 176.300 -0.120 0.000 0.986 235 D CA 0.436 54.383 54.000 -0.089 0.000 0.899 235 D CB -0.342 40.431 40.800 -0.045 0.000 0.902 235 D HN 0.473 nan 8.370 nan 0.000 0.530 236 L N 0.568 121.696 121.223 -0.159 0.000 2.131 236 L HA -0.118 4.236 4.340 0.023 0.000 0.210 236 L C 1.738 178.466 176.870 -0.236 0.000 1.092 236 L CA 1.098 55.847 54.840 -0.150 0.000 0.759 236 L CB -0.300 41.669 42.059 -0.150 0.000 0.903 236 L HN 0.022 nan 8.230 nan 0.000 0.435 237 S N -0.997 114.385 115.700 -0.530 0.000 2.552 237 S HA 0.331 4.815 4.470 0.023 0.000 0.246 237 S C 1.517 175.955 174.600 -0.270 0.000 1.019 237 S CA 0.063 57.922 58.200 -0.569 0.000 1.045 237 S CB 0.567 63.102 63.200 -1.108 0.000 0.784 237 S HN 0.219 nan 8.310 nan 0.000 0.453 238 A N 1.495 124.213 122.820 -0.171 0.000 2.076 238 A HA 0.157 4.491 4.320 0.023 0.000 0.220 238 A C 2.021 179.555 177.584 -0.082 0.000 1.160 238 A CA 1.343 53.312 52.037 -0.113 0.000 0.653 238 A CB -1.093 17.858 19.000 -0.083 0.000 0.801 238 A HN 0.742 nan 8.150 nan 0.000 0.455 239 G N -1.139 107.623 108.800 -0.063 0.000 3.042 239 G HA2 0.388 4.362 3.960 0.023 0.000 0.212 239 G HA3 0.388 4.362 3.960 0.023 0.000 0.212 239 G C 0.310 175.190 174.900 -0.033 0.000 1.166 239 G CA -0.120 44.958 45.100 -0.037 0.000 0.767 239 G HN 0.414 nan 8.290 nan 0.000 0.546 240 I N 0.986 121.525 120.570 -0.053 0.000 2.355 240 I HA 0.465 4.649 4.170 0.023 0.000 0.288 240 I C -0.533 175.553 176.117 -0.052 0.000 0.999 240 I CA -0.407 60.870 61.300 -0.038 0.000 1.163 240 I CB 1.985 39.969 38.000 -0.027 0.000 1.316 240 I HN -0.056 nan 8.210 nan 0.000 0.454 241 S N 3.403 119.081 115.700 -0.037 0.000 2.541 241 S HA 0.658 5.142 4.470 0.023 0.000 0.271 241 S C 0.371 174.955 174.600 -0.027 0.000 1.133 241 S CA 0.284 58.461 58.200 -0.039 0.000 0.876 241 S CB 1.739 64.908 63.200 -0.051 0.000 1.105 241 S HN 1.064 nan 8.310 nan 0.000 0.470 242 G N 2.061 110.850 108.800 -0.019 0.000 2.155 242 G HA2 -0.214 3.760 3.960 0.023 0.000 0.257 242 G HA3 -0.214 3.760 3.960 0.023 0.000 0.257 242 G C -0.182 174.718 174.900 -0.001 0.000 0.983 242 G CA 0.818 45.911 45.100 -0.010 0.000 0.676 242 G HN 0.775 nan 8.290 nan 0.000 0.528 243 E N -0.374 119.827 120.200 0.002 0.000 2.242 243 E HA 0.594 4.958 4.350 0.023 0.000 0.275 243 E C 0.077 176.673 176.600 -0.007 0.000 1.002 243 E CA -0.625 55.778 56.400 0.004 0.000 0.841 243 E CB 1.532 31.240 29.700 0.014 0.000 1.109 243 E HN 0.245 nan 8.360 nan 0.000 0.394 244 V N 5.121 125.016 119.914 -0.032 0.000 2.294 244 V HA 0.224 4.358 4.120 0.023 0.000 0.272 244 V C -0.533 175.456 176.094 -0.174 0.000 1.027 244 V CA -0.775 61.463 62.300 -0.103 0.000 0.823 244 V CB 1.108 32.846 31.823 -0.140 0.000 1.030 244 V HN 0.511 nan 8.190 nan 0.000 0.457 245 V N 5.220 125.070 119.914 -0.107 0.000 2.432 245 V HA 0.242 4.376 4.120 0.023 0.000 0.271 245 V C 0.119 176.156 176.094 -0.095 0.000 1.046 245 V CA -0.564 61.710 62.300 -0.044 0.000 0.945 245 V CB 0.514 32.364 31.823 0.045 0.000 0.992 245 V HN 0.838 nan 8.190 nan 0.000 0.471 246 H N 3.130 122.225 119.070 0.042 0.000 2.819 246 H HA 0.343 4.901 4.556 0.003 0.000 0.303 246 H C 0.024 175.382 175.328 0.049 0.000 1.058 246 H CA -0.188 55.886 56.048 0.044 0.000 1.471 246 H CB 0.918 30.702 29.762 0.037 0.000 1.480 246 H HN 0.396 nan 8.280 nan 0.000 0.517 247 V N 4.075 124.075 119.914 0.143 0.000 2.435 247 V HA 0.068 4.202 4.120 0.023 0.000 0.263 247 V C 0.013 176.175 176.094 0.113 0.000 1.087 247 V CA -0.354 62.011 62.300 0.109 0.000 1.253 247 V CB 0.057 31.929 31.823 0.083 0.000 1.462 247 V HN 0.894 nan 8.190 nan 0.000 0.547 248 D N 0.479 120.959 120.400 0.134 0.000 2.563 248 D HA 0.205 4.859 4.640 0.023 0.000 0.237 248 D C 1.325 177.697 176.300 0.121 0.000 1.282 248 D CA 0.275 54.353 54.000 0.130 0.000 0.816 248 D CB 0.683 41.584 40.800 0.169 0.000 1.066 248 D HN 0.485 nan 8.370 nan 0.000 0.501 249 G N 0.177 109.033 108.800 0.092 0.000 2.153 249 G HA2 -0.100 3.874 3.960 0.023 0.000 0.252 249 G HA3 -0.100 3.874 3.960 0.023 0.000 0.252 249 G C 1.217 176.158 174.900 0.067 0.000 0.994 249 G CA 0.558 45.700 45.100 0.071 0.000 0.698 249 G HN 1.443 nan 8.290 nan 0.000 0.521 250 G N -1.557 107.285 108.800 0.070 0.000 2.176 250 G HA2 -0.194 3.781 3.960 0.023 0.000 0.253 250 G HA3 -0.194 3.781 3.960 0.023 0.000 0.253 250 G C 1.040 175.957 174.900 0.029 0.000 0.979 250 G CA 1.080 46.196 45.100 0.027 0.000 0.641 250 G HN 1.571 nan 8.290 nan 0.000 0.530 251 F N 2.933 122.860 119.950 -0.038 0.000 2.087 251 F HA -0.176 4.362 4.527 0.019 0.000 0.299 251 F C 2.719 178.480 175.800 -0.066 0.000 1.100 251 F CA 3.024 60.997 58.000 -0.045 0.000 1.226 251 F CB -0.372 38.615 39.000 -0.022 0.000 0.983 251 F HN 0.509 nan 8.300 nan 0.000 0.479 252 S N 0.488 116.222 115.700 0.056 0.000 2.447 252 S HA -0.156 4.328 4.470 0.023 0.000 0.233 252 S C 1.531 176.014 174.600 -0.194 0.000 1.006 252 S CA 1.039 59.191 58.200 -0.080 0.000 0.957 252 S CB -1.213 61.911 63.200 -0.127 0.000 0.773 252 S HN 0.507 nan 8.310 nan 0.000 0.507 253 I N -0.388 120.071 120.570 -0.186 0.000 3.861 253 I HA 0.653 4.837 4.170 0.023 0.000 0.329 253 I C 0.501 176.523 176.117 -0.157 0.000 1.321 253 I CA -1.235 59.969 61.300 -0.161 0.000 1.126 253 I CB -0.516 37.407 38.000 -0.129 0.000 1.018 253 I HN 0.336 nan 8.210 nan 0.000 0.407 254 A N 0.845 123.534 122.820 -0.217 0.000 2.386 254 A HA 0.993 5.327 4.320 0.023 0.000 0.308 254 A C -0.662 176.781 177.584 -0.236 0.000 1.128 254 A CA -0.164 51.750 52.037 -0.205 0.000 0.789 254 A CB 1.368 20.243 19.000 -0.209 0.000 1.325 254 A HN 0.602 nan 8.150 nan 0.000 0.437 255 A N 0.116 122.834 122.820 -0.169 0.000 2.540 255 A HA 0.644 4.978 4.320 0.023 0.000 0.297 255 A C -0.109 177.418 177.584 -0.094 0.000 1.056 255 A CA 0.056 52.009 52.037 -0.140 0.000 0.700 255 A CB 0.302 19.242 19.000 -0.101 0.000 1.280 255 A HN 1.754 nan 8.150 nan 0.000 0.398 256 M N 0.234 119.792 119.600 -0.071 0.000 2.818 256 M HA -0.187 4.307 4.480 0.023 0.000 0.204 256 M C 0.057 176.333 176.300 -0.041 0.000 0.552 256 M CA 0.619 55.895 55.300 -0.038 0.000 0.687 256 M CB -1.847 30.734 32.600 -0.031 0.000 2.512 256 M HN 0.894 nan 8.290 nan 0.000 0.563 257 N N 1.502 120.163 118.700 -0.064 0.000 2.415 257 N HA 0.121 4.875 4.740 0.023 0.000 0.248 257 N C 0.250 175.740 175.510 -0.034 0.000 1.271 257 N CA -0.290 52.724 53.050 -0.060 0.000 0.913 257 N CB 0.396 38.831 38.487 -0.088 0.000 1.129 257 N HN 0.149 nan 8.380 nan 0.000 0.444 258 E N -0.030 120.154 120.200 -0.027 0.000 2.228 258 E HA -0.230 4.134 4.350 0.023 0.000 0.213 258 E C -1.155 175.446 176.600 0.002 0.000 1.282 258 E CA 0.635 57.028 56.400 -0.013 0.000 0.707 258 E CB -1.072 28.620 29.700 -0.014 0.000 1.150 258 E HN 0.313 nan 8.360 nan 0.000 0.362 259 L N 0.000 121.222 121.223 -0.002 0.000 2.949 259 L HA 0.000 4.354 4.340 0.023 0.000 0.249 259 L CA 0.000 54.843 54.840 0.005 0.000 0.813 259 L CB 0.000 42.060 42.059 0.002 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502