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 1yj9_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 0.000 177.339 177.584 -0.408 0.000 1.274 1 A CA 0.000 51.729 52.037 -0.513 0.000 0.836 1 A CB 0.000 18.563 19.000 -0.728 0.000 0.831 2 T N 0.254 114.482 114.554 -0.543 0.000 2.668 2 T HA 0.409 4.759 4.350 0.000 0.000 0.258 2 T C 1.157 175.821 174.700 -0.059 0.000 1.051 2 T CA 1.648 63.629 62.100 -0.199 0.000 1.155 2 T CB -0.370 68.460 68.868 -0.063 0.000 0.864 2 T HN 1.146 nan 8.240 nan 0.000 0.413 3 G N 0.031 108.848 108.800 0.028 0.000 3.021 3 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 3 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 3 G C -2.226 172.719 174.900 0.075 0.000 1.291 3 G CA -0.785 44.343 45.100 0.046 0.000 0.834 3 G HN -0.005 nan 8.290 nan 0.000 0.564 4 P HA 0.144 nan 4.420 nan 0.000 0.227 4 P C 1.612 178.951 177.300 0.065 0.000 1.161 4 P CA 0.451 63.582 63.100 0.053 0.000 0.788 4 P CB 0.377 32.096 31.700 0.031 0.000 0.822 5 R N -1.881 118.662 120.500 0.072 0.000 2.275 5 R HA 0.038 4.378 4.340 0.000 0.000 0.199 5 R C 0.444 176.783 176.300 0.064 0.000 0.989 5 R CA -0.190 55.942 56.100 0.053 0.000 1.016 5 R CB -0.296 30.028 30.300 0.040 0.000 0.918 5 R HN 0.182 nan 8.270 nan 0.000 0.473 6 Y N 1.580 121.878 120.300 -0.003 0.000 2.578 6 Y HA -0.077 4.473 4.550 0.000 0.000 0.339 6 Y C -0.123 175.774 175.900 -0.005 0.000 1.231 6 Y CA 0.329 58.428 58.100 -0.003 0.000 1.461 6 Y CB 0.509 38.967 38.460 -0.002 0.000 1.323 6 Y HN -0.267 nan 8.280 nan 0.000 0.590 7 K N 4.589 124.631 120.400 -0.598 0.000 2.425 7 K HA 0.466 4.786 4.320 0.000 0.000 0.259 7 K C -2.095 174.334 176.600 -0.284 0.000 0.978 7 K CA -0.534 55.561 56.287 -0.320 0.000 0.883 7 K CB 0.787 33.127 32.500 -0.267 0.000 1.110 7 K HN 0.428 nan 8.250 nan 0.000 0.436 8 V N 7.172 127.088 119.914 0.003 0.000 2.406 8 V HA 0.347 4.467 4.120 0.000 0.000 0.272 8 V C -1.863 174.241 176.094 0.017 0.000 1.043 8 V CA -1.731 60.626 62.300 0.095 0.000 0.915 8 V CB 0.856 32.766 31.823 0.145 0.000 0.988 8 V HN 0.822 nan 8.190 nan 0.000 0.466 9 P HA 0.104 nan 4.420 nan 0.000 0.269 9 P C 0.154 177.450 177.300 -0.007 0.000 1.217 9 P CA -0.075 63.023 63.100 -0.005 0.000 0.783 9 P CB 0.362 32.076 31.700 0.023 0.000 0.898 10 M N 1.506 121.076 119.600 -0.050 0.000 2.252 10 M HA -0.005 4.475 4.480 0.000 0.000 0.329 10 M C 2.009 178.325 176.300 0.026 0.000 1.101 10 M CA 0.471 55.735 55.300 -0.060 0.000 1.117 10 M CB 0.200 32.669 32.600 -0.217 0.000 1.563 10 M HN 0.407 nan 8.290 nan 0.000 0.445 11 R N 1.715 122.238 120.500 0.038 0.000 2.113 11 R HA -0.170 4.170 4.340 0.000 0.000 0.244 11 R C 1.495 177.851 176.300 0.093 0.000 1.142 11 R CA 1.938 58.074 56.100 0.060 0.000 0.953 11 R CB -0.017 30.313 30.300 0.050 0.000 0.860 11 R HN 0.593 nan 8.270 nan 0.000 0.438 12 R N -0.255 120.336 120.500 0.152 0.000 2.346 12 R HA -0.067 4.273 4.340 0.000 0.000 0.199 12 R C 1.787 178.195 176.300 0.179 0.000 1.015 12 R CA 0.432 56.626 56.100 0.156 0.000 1.058 12 R CB 0.041 30.435 30.300 0.156 0.000 0.921 12 R HN 0.084 nan 8.270 nan 0.000 0.475 13 R N 0.817 121.430 120.500 0.188 0.000 2.167 13 R HA 0.091 4.431 4.340 0.000 0.000 0.201 13 R C 1.777 178.132 176.300 0.092 0.000 1.024 13 R CA 0.811 57.007 56.100 0.159 0.000 1.053 13 R CB 0.156 30.545 30.300 0.148 0.000 0.987 13 R HN -0.015 nan 8.270 nan 0.000 0.493 14 R N 0.481 121.027 120.500 0.077 0.000 2.073 14 R HA -0.063 4.277 4.340 0.000 0.000 0.234 14 R C 1.835 178.166 176.300 0.051 0.000 1.134 14 R CA 1.906 58.042 56.100 0.059 0.000 0.952 14 R CB -0.331 30.001 30.300 0.054 0.000 0.850 14 R HN 0.304 nan 8.270 nan 0.000 0.433 15 E N 0.422 120.652 120.200 0.051 0.000 2.463 15 E HA -0.037 4.313 4.350 0.000 0.000 0.201 15 E C 0.318 176.937 176.600 0.032 0.000 1.045 15 E CA 0.444 56.866 56.400 0.038 0.000 0.872 15 E CB 0.064 29.785 29.700 0.035 0.000 0.797 15 E HN 0.417 nan 8.360 nan 0.000 0.538 16 A N 0.811 123.656 122.820 0.041 0.000 2.687 16 A HA -0.312 4.008 4.320 0.000 0.000 0.299 16 A C 1.082 178.674 177.584 0.014 0.000 1.497 16 A CA 1.304 53.360 52.037 0.032 0.000 0.751 16 A CB -1.653 17.363 19.000 0.025 0.000 1.048 16 A HN 0.366 nan 8.150 nan 0.000 0.464 17 R N -1.317 119.188 120.500 0.008 0.000 2.225 17 R HA 0.122 4.462 4.340 0.000 0.000 0.194 17 R C 0.094 176.357 176.300 -0.062 0.000 0.949 17 R CA 1.063 57.151 56.100 -0.019 0.000 1.088 17 R CB 0.414 30.706 30.300 -0.013 0.000 1.106 17 R HN 0.488 nan 8.270 nan 0.000 0.566 18 T N 0.974 115.471 114.554 -0.094 0.000 2.797 18 T HA 0.119 4.470 4.350 0.000 0.000 0.279 18 T C -1.039 173.538 174.700 -0.206 0.000 0.991 18 T CA -0.582 61.374 62.100 -0.240 0.000 0.979 18 T CB 2.127 70.676 68.868 -0.532 0.000 0.943 18 T HN -0.043 nan 8.240 nan 0.000 0.444 19 D N 2.188 122.482 120.400 -0.175 0.000 2.479 19 D HA 0.134 4.774 4.640 0.000 0.000 0.218 19 D C 0.236 176.487 176.300 -0.082 0.000 1.131 19 D CA -0.347 53.623 54.000 -0.050 0.000 0.916 19 D CB 0.357 41.150 40.800 -0.012 0.000 1.022 19 D HN 0.535 nan 8.370 nan 0.000 0.515 20 Y N 1.783 122.085 120.300 0.004 0.000 2.274 20 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 20 Y C 2.429 178.282 175.900 -0.079 0.000 1.145 20 Y CA 1.024 59.093 58.100 -0.051 0.000 1.203 20 Y CB 0.002 38.404 38.460 -0.097 0.000 0.984 20 Y HN 0.601 nan 8.280 nan 0.000 0.533 21 H N -0.371 118.780 119.070 0.135 0.000 2.387 21 H HA -0.188 4.368 4.556 0.000 0.000 0.299 21 H C 2.110 177.463 175.328 0.042 0.000 1.090 21 H CA 1.832 57.926 56.048 0.076 0.000 1.332 21 H CB -0.025 29.769 29.762 0.053 0.000 1.386 21 H HN 0.480 nan 8.280 nan 0.000 0.516 22 Q N 0.940 120.816 119.800 0.127 0.000 2.137 22 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 22 Q C 2.419 178.431 176.000 0.021 0.000 0.960 22 Q CA 0.599 56.438 55.803 0.060 0.000 0.847 22 Q CB 0.184 28.939 28.738 0.028 0.000 0.915 22 Q HN 0.234 nan 8.270 nan 0.000 0.448 23 R N 0.062 120.555 120.500 -0.012 0.000 2.127 23 R HA -0.166 4.174 4.340 0.000 0.000 0.238 23 R C 2.147 178.448 176.300 0.003 0.000 1.134 23 R CA 1.119 57.196 56.100 -0.038 0.000 0.975 23 R CB -0.194 30.035 30.300 -0.119 0.000 0.865 23 R HN 0.320 nan 8.270 nan 0.000 0.447 24 L N 0.690 121.930 121.223 0.027 0.000 2.044 24 L HA -0.006 4.334 4.340 0.000 0.000 0.205 24 L C 2.032 178.918 176.870 0.026 0.000 1.075 24 L CA 1.705 56.562 54.840 0.028 0.000 0.747 24 L CB -0.431 41.642 42.059 0.023 0.000 0.903 24 L HN 0.030 nan 8.230 nan 0.000 0.435 25 R N -1.114 119.406 120.500 0.034 0.000 2.081 25 R HA -0.136 4.204 4.340 0.000 0.000 0.235 25 R C 2.070 178.381 176.300 0.019 0.000 1.131 25 R CA 1.229 57.347 56.100 0.030 0.000 0.960 25 R CB -0.526 29.796 30.300 0.037 0.000 0.856 25 R HN 0.239 nan 8.270 nan 0.000 0.436 26 L N 0.601 121.832 121.223 0.013 0.000 1.955 26 L HA -0.177 4.163 4.340 0.000 0.000 0.213 26 L C 2.138 179.011 176.870 0.005 0.000 1.072 26 L CA 1.765 56.608 54.840 0.005 0.000 0.755 26 L CB -1.188 40.867 42.059 -0.006 0.000 0.888 26 L HN 0.257 nan 8.230 nan 0.000 0.432 27 L N -0.751 120.475 121.223 0.004 0.000 2.270 27 L HA -0.288 4.052 4.340 0.000 0.000 0.217 27 L C 2.520 179.394 176.870 0.007 0.000 1.107 27 L CA 1.036 55.879 54.840 0.005 0.000 0.772 27 L CB -0.524 41.540 42.059 0.008 0.000 0.902 27 L HN 0.361 nan 8.230 nan 0.000 0.439 28 K N 0.024 120.429 120.400 0.010 0.000 2.026 28 K HA -0.172 4.148 4.320 0.000 0.000 0.208 28 K C 2.343 178.948 176.600 0.007 0.000 1.048 28 K CA 1.715 58.007 56.287 0.009 0.000 0.929 28 K CB -0.250 32.257 32.500 0.012 0.000 0.713 28 K HN 0.405 nan 8.250 nan 0.000 0.439 29 S N 0.135 115.840 115.700 0.007 0.000 2.428 29 S HA -0.174 4.296 4.470 0.000 0.000 0.240 29 S C 1.511 176.114 174.600 0.004 0.000 1.036 29 S CA 1.303 59.507 58.200 0.006 0.000 1.009 29 S CB -0.886 62.318 63.200 0.007 0.000 0.803 29 S HN 0.515 nan 8.310 nan 0.000 0.486 30 G N 0.793 109.596 108.800 0.004 0.000 2.198 30 G HA2 -0.248 3.713 3.960 0.000 0.000 0.257 30 G HA3 -0.248 3.713 3.960 0.000 0.000 0.257 30 G C -0.116 174.785 174.900 0.002 0.000 1.042 30 G CA 0.566 45.668 45.100 0.003 0.000 0.791 30 G HN 0.714 nan 8.290 nan 0.000 0.502 31 K N -0.626 119.775 120.400 0.002 0.000 2.346 31 K HA 0.618 4.938 4.320 0.000 0.000 0.238 31 K C -2.760 173.839 176.600 -0.002 0.000 1.039 31 K CA -2.210 54.077 56.287 0.001 0.000 0.861 31 K CB 1.729 34.230 32.500 0.002 0.000 1.278 31 K HN -0.034 nan 8.250 nan 0.000 0.460 32 P HA 0.239 nan 4.420 nan 0.000 0.282 32 P C -1.107 176.188 177.300 -0.008 0.000 1.249 32 P CA -0.410 62.686 63.100 -0.007 0.000 0.806 32 P CB 0.702 32.397 31.700 -0.008 0.000 0.984 33 R N 1.627 122.120 120.500 -0.012 0.000 2.410 33 R HA 0.370 4.711 4.340 0.000 0.000 0.288 33 R C -0.379 175.909 176.300 -0.020 0.000 1.051 33 R CA -0.813 55.279 56.100 -0.015 0.000 1.021 33 R CB 0.426 30.714 30.300 -0.020 0.000 1.032 33 R HN 0.348 nan 8.270 nan 0.000 0.481 34 L N 4.453 125.664 121.223 -0.020 0.000 2.353 34 L HA 0.209 4.549 4.340 0.000 0.000 0.269 34 L C -0.846 176.003 176.870 -0.035 0.000 1.085 34 L CA -0.388 54.435 54.840 -0.029 0.000 0.938 34 L CB 1.050 43.092 42.059 -0.028 0.000 1.312 34 L HN 0.295 nan 8.230 nan 0.000 0.429 35 V N 4.596 124.487 119.914 -0.038 0.000 2.425 35 V HA 0.299 4.419 4.120 0.000 0.000 0.276 35 V C 0.993 177.055 176.094 -0.054 0.000 1.017 35 V CA 0.282 62.555 62.300 -0.045 0.000 1.062 35 V CB 0.105 31.903 31.823 -0.041 0.000 0.997 35 V HN 0.856 nan 8.190 nan 0.000 0.476 36 A N 7.705 130.486 122.820 -0.065 0.000 2.280 36 A HA 0.737 5.057 4.320 0.000 0.000 0.320 36 A C 0.032 177.567 177.584 -0.081 0.000 1.366 36 A CA -0.694 51.296 52.037 -0.078 0.000 0.938 36 A CB 0.231 19.174 19.000 -0.094 0.000 1.157 36 A HN 0.656 nan 8.150 nan 0.000 0.536 37 R N 1.809 122.265 120.500 -0.074 0.000 2.711 37 R HA 0.600 4.940 4.340 0.000 0.000 0.284 37 R C -0.541 175.716 176.300 -0.071 0.000 0.968 37 R CA -0.434 55.626 56.100 -0.066 0.000 0.924 37 R CB 1.914 32.185 30.300 -0.048 0.000 1.162 37 R HN 0.756 nan 8.270 nan 0.000 0.465 38 K N 0.029 120.394 120.400 -0.058 0.000 2.306 38 K HA 0.611 4.931 4.320 0.000 0.000 0.236 38 K C -0.467 176.118 176.600 -0.025 0.000 1.013 38 K CA -0.687 55.570 56.287 -0.051 0.000 0.857 38 K CB 2.216 34.684 32.500 -0.052 0.000 1.214 38 K HN 0.508 nan 8.250 nan 0.000 0.449 39 S N -0.640 115.052 115.700 -0.013 0.000 2.588 39 S HA 0.217 4.687 4.470 0.000 0.000 0.269 39 S C -0.046 174.552 174.600 -0.003 0.000 1.157 39 S CA -0.734 57.475 58.200 0.015 0.000 0.824 39 S CB 1.110 64.354 63.200 0.073 0.000 1.126 39 S HN 0.677 nan 8.310 nan 0.000 0.464 40 N N 1.589 120.286 118.700 -0.004 0.000 2.058 40 N HA -0.029 4.711 4.740 0.000 0.000 0.191 40 N C 0.816 176.286 175.510 -0.067 0.000 1.037 40 N CA 1.283 54.317 53.050 -0.027 0.000 0.848 40 N CB -0.179 38.297 38.487 -0.020 0.000 1.021 40 N HN 0.562 nan 8.380 nan 0.000 0.422 41 K N -0.460 119.875 120.400 -0.108 0.000 2.358 41 K HA 0.132 4.452 4.320 0.000 0.000 0.197 41 K C -0.013 176.280 176.600 -0.511 0.000 1.025 41 K CA 0.179 56.294 56.287 -0.287 0.000 1.104 41 K CB 0.524 32.820 32.500 -0.340 0.000 0.855 41 K HN 0.243 nan 8.250 nan 0.000 0.531 42 H N -1.283 117.771 119.070 -0.026 0.000 2.942 42 H HA 0.415 4.971 4.556 0.000 0.000 0.316 42 H C -1.232 173.989 175.328 -0.177 0.000 1.323 42 H CA -0.796 55.187 56.048 -0.107 0.000 1.144 42 H CB 2.063 31.764 29.762 -0.102 0.000 1.866 42 H HN -0.330 nan 8.280 nan 0.000 0.545 43 V N 1.498 121.322 119.914 -0.150 0.000 2.697 43 V HA 0.190 4.310 4.120 0.000 0.000 0.296 43 V C -0.361 175.568 176.094 -0.275 0.000 1.140 43 V CA -0.599 61.598 62.300 -0.172 0.000 0.921 43 V CB 2.517 34.278 31.823 -0.103 0.000 1.036 43 V HN 0.630 nan 8.190 nan 0.000 0.438 44 R N 3.738 124.102 120.500 -0.227 0.000 2.536 44 R HA 0.890 5.230 4.340 0.000 0.000 0.279 44 R C -0.422 175.820 176.300 -0.097 0.000 1.001 44 R CA 0.082 56.083 56.100 -0.165 0.000 1.027 44 R CB 1.818 32.074 30.300 -0.073 0.000 1.096 44 R HN 0.856 nan 8.270 nan 0.000 0.502 45 A N 3.645 126.422 122.820 -0.071 0.000 2.446 45 A HA 0.332 4.653 4.320 0.000 0.000 0.282 45 A C -1.375 176.183 177.584 -0.045 0.000 1.102 45 A CA -0.734 51.265 52.037 -0.063 0.000 0.737 45 A CB 1.339 20.293 19.000 -0.078 0.000 1.212 45 A HN 0.747 nan 8.150 nan 0.000 0.434 46 Q N 1.447 121.224 119.800 -0.038 0.000 2.301 46 Q HA 0.615 4.955 4.340 0.000 0.000 0.267 46 Q C -1.155 174.827 176.000 -0.030 0.000 1.035 46 Q CA -0.805 54.980 55.803 -0.029 0.000 0.856 46 Q CB 2.681 31.406 28.738 -0.022 0.000 1.337 46 Q HN 0.609 nan 8.270 nan 0.000 0.450 47 L N 2.716 123.924 121.223 -0.025 0.000 2.316 47 L HA 0.516 4.856 4.340 0.000 0.000 0.280 47 L C -1.153 175.706 176.870 -0.018 0.000 1.006 47 L CA -0.533 54.293 54.840 -0.023 0.000 0.836 47 L CB 1.532 43.577 42.059 -0.023 0.000 1.221 47 L HN 0.455 nan 8.230 nan 0.000 0.418 48 V N 2.867 122.771 119.914 -0.018 0.000 2.715 48 V HA 0.609 4.729 4.120 0.000 0.000 0.310 48 V C 0.186 176.273 176.094 -0.012 0.000 1.054 48 V CA -0.460 61.831 62.300 -0.015 0.000 0.928 48 V CB 2.378 34.190 31.823 -0.018 0.000 1.007 48 V HN 0.712 nan 8.190 nan 0.000 0.437 49 T N 3.458 118.006 114.554 -0.009 0.000 2.924 49 T HA 0.579 4.929 4.350 0.000 0.000 0.291 49 T C -0.887 173.810 174.700 -0.004 0.000 1.045 49 T CA -0.464 61.632 62.100 -0.006 0.000 1.015 49 T CB 1.667 70.533 68.868 -0.004 0.000 1.103 49 T HN 0.307 nan 8.240 nan 0.000 0.496 50 L N 2.282 123.504 121.223 -0.002 0.000 2.380 50 L HA 0.656 4.996 4.340 0.000 0.000 0.273 50 L C 0.626 177.498 176.870 0.002 0.000 1.138 50 L CA 0.541 55.382 54.840 0.002 0.000 0.832 50 L CB 0.531 42.592 42.059 0.003 0.000 1.124 50 L HN 0.836 nan 8.230 nan 0.000 0.454 51 G N 3.395 112.198 108.800 0.004 0.000 2.612 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 51 G C -2.216 172.687 174.900 0.006 0.000 1.336 51 G CA -0.894 44.208 45.100 0.004 0.000 0.953 51 G HN 0.482 nan 8.290 nan 0.000 0.482 52 P HA -0.148 nan 4.420 nan 0.000 0.218 52 P C 0.918 178.221 177.300 0.006 0.000 1.150 52 P CA 1.386 64.489 63.100 0.005 0.000 0.841 52 P CB 0.301 32.003 31.700 0.003 0.000 0.784 53 N N -2.441 116.263 118.700 0.006 0.000 2.160 53 N HA 0.291 5.031 4.740 0.000 0.000 0.226 53 N C 0.674 176.190 175.510 0.011 0.000 1.256 53 N CA 0.514 53.569 53.050 0.008 0.000 0.890 53 N CB 1.849 40.339 38.487 0.006 0.000 1.116 53 N HN 0.154 nan 8.380 nan 0.000 0.517 54 G N 0.413 109.219 108.800 0.010 0.000 2.347 54 G HA2 -0.020 3.941 3.960 0.000 0.000 0.303 54 G HA3 -0.020 3.941 3.960 0.000 0.000 0.303 54 G C -1.931 172.973 174.900 0.007 0.000 1.481 54 G CA -0.825 44.282 45.100 0.012 0.000 0.914 54 G HN -0.118 nan 8.290 nan 0.000 0.638 55 D N 0.497 120.900 120.400 0.004 0.000 2.419 55 D HA 0.264 4.904 4.640 0.000 0.000 0.236 55 D C -0.332 175.967 176.300 -0.002 0.000 1.165 55 D CA 0.676 54.675 54.000 -0.001 0.000 0.882 55 D CB 0.871 41.667 40.800 -0.007 0.000 1.201 55 D HN 0.297 nan 8.370 nan 0.000 0.443 56 D N 0.693 121.091 120.400 -0.004 0.000 2.375 56 D HA 0.207 4.847 4.640 0.000 0.000 0.247 56 D C -0.451 175.846 176.300 -0.006 0.000 1.061 56 D CA -0.295 53.703 54.000 -0.004 0.000 0.834 56 D CB 1.661 42.459 40.800 -0.003 0.000 1.247 56 D HN 0.034 nan 8.370 nan 0.000 0.489 57 T N 2.558 117.109 114.554 -0.006 0.000 2.743 57 T HA 0.198 4.548 4.350 0.000 0.000 0.292 57 T C 1.357 176.053 174.700 -0.006 0.000 0.972 57 T CA -0.377 61.719 62.100 -0.008 0.000 0.967 57 T CB 0.782 69.646 68.868 -0.007 0.000 0.926 57 T HN 0.101 nan 8.240 nan 0.000 0.459 58 L N 2.317 123.535 121.223 -0.008 0.000 2.416 58 L HA 0.541 4.881 4.340 0.000 0.000 0.216 58 L C 1.122 177.988 176.870 -0.007 0.000 1.098 58 L CA 0.311 55.147 54.840 -0.006 0.000 0.840 58 L CB -0.218 41.837 42.059 -0.007 0.000 0.981 58 L HN 0.680 nan 8.230 nan 0.000 0.462 59 A N -1.024 121.790 122.820 -0.010 0.000 2.566 59 A HA 0.796 5.116 4.320 0.000 0.000 0.297 59 A C -0.572 177.003 177.584 -0.015 0.000 1.059 59 A CA 0.035 52.065 52.037 -0.012 0.000 0.691 59 A CB 1.363 20.353 19.000 -0.017 0.000 1.282 59 A HN 0.024 nan 8.150 nan 0.000 0.401 60 S N -0.142 115.550 115.700 -0.013 0.000 2.588 60 S HA 0.959 5.429 4.470 0.000 0.000 0.269 60 S C -0.761 173.833 174.600 -0.010 0.000 1.157 60 S CA -0.173 58.020 58.200 -0.012 0.000 0.824 60 S CB 1.451 64.650 63.200 -0.001 0.000 1.126 60 S HN 2.555 nan 8.310 nan 0.000 0.464 61 A N 1.374 124.188 122.820 -0.011 0.000 2.513 61 A HA 0.694 5.014 4.320 0.000 0.000 0.296 61 A C -1.455 176.136 177.584 0.012 0.000 1.052 61 A CA -0.507 51.525 52.037 -0.009 0.000 0.714 61 A CB 1.177 20.144 19.000 -0.056 0.000 1.279 61 A HN 0.999 nan 8.150 nan 0.000 0.397 62 H N 2.327 121.358 119.070 -0.065 0.000 2.466 62 H HA 0.375 4.931 4.556 0.000 0.000 0.338 62 H C 1.332 176.613 175.328 -0.078 0.000 1.091 62 H CA 0.369 56.368 56.048 -0.082 0.000 1.207 62 H CB 2.130 31.825 29.762 -0.112 0.000 1.466 62 H HN 0.844 nan 8.280 nan 0.000 0.493 63 S N 2.459 118.010 115.700 -0.249 0.000 2.461 63 S HA -0.255 4.216 4.470 0.000 0.000 0.246 63 S C 1.882 176.582 174.600 0.165 0.000 1.007 63 S CA 1.575 59.743 58.200 -0.053 0.000 0.976 63 S CB -0.348 62.838 63.200 -0.024 0.000 0.763 63 S HN 0.649 nan 8.310 nan 0.000 0.508 64 S N 3.108 119.005 115.700 0.329 0.000 2.336 64 S HA -0.136 4.334 4.470 0.000 0.000 0.216 64 S C 1.586 176.287 174.600 0.168 0.000 1.032 64 S CA 0.766 59.104 58.200 0.230 0.000 0.973 64 S CB -0.977 62.189 63.200 -0.056 0.000 0.888 64 S HN 0.743 nan 8.310 nan 0.000 0.455 65 D N 1.305 121.782 120.400 0.128 0.000 2.368 65 D HA -0.033 4.607 4.640 0.000 0.000 0.250 65 D C 1.478 177.888 176.300 0.184 0.000 1.142 65 D CA 0.073 54.152 54.000 0.131 0.000 0.925 65 D CB -0.129 40.730 40.800 0.099 0.000 0.896 65 D HN 0.406 nan 8.370 nan 0.000 0.525 66 L N 1.071 122.381 121.223 0.144 0.000 2.102 66 L HA 0.143 4.483 4.340 0.000 0.000 0.202 66 L C 2.512 179.545 176.870 0.271 0.000 1.076 66 L CA 1.559 56.451 54.840 0.087 0.000 0.761 66 L CB -0.858 41.131 42.059 -0.116 0.000 0.921 66 L HN 0.084 nan 8.230 nan 0.000 0.444 67 A N -0.693 122.319 122.820 0.320 0.000 1.986 67 A HA -0.317 4.004 4.320 0.000 0.000 0.220 67 A C 2.206 179.974 177.584 0.307 0.000 1.171 67 A CA 1.822 54.086 52.037 0.377 0.000 0.640 67 A CB -0.894 18.288 19.000 0.304 0.000 0.811 67 A HN 0.637 nan 8.150 nan 0.000 0.451 68 E N -1.848 118.514 120.200 0.270 0.000 2.448 68 E HA -0.216 4.134 4.350 0.000 0.000 0.203 68 E C 0.269 176.882 176.600 0.020 0.000 1.046 68 E CA 1.037 57.518 56.400 0.135 0.000 0.871 68 E CB -0.149 29.614 29.700 0.106 0.000 0.790 68 E HN 0.808 nan 8.360 nan 0.000 0.545 69 Y N -1.926 118.453 120.300 0.131 0.000 2.588 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.247 69 Y C 1.290 177.300 175.900 0.183 0.000 1.157 69 Y CA 0.196 58.373 58.100 0.129 0.000 1.215 69 Y CB 1.670 40.194 38.460 0.106 0.000 1.245 69 Y HN 0.148 nan 8.280 nan 0.000 0.534 70 G N -1.605 107.404 108.800 0.348 0.000 2.545 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.195 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.195 70 G C 0.242 175.451 174.900 0.516 0.000 1.009 70 G CA -0.510 44.808 45.100 0.364 0.000 0.703 70 G HN 0.243 nan 8.290 nan 0.000 0.479 71 W N 1.936 123.386 121.300 0.250 0.000 2.470 71 W HA 0.311 4.971 4.660 0.000 0.000 0.341 71 W C 0.955 177.581 176.519 0.178 0.000 1.199 71 W CA 1.698 59.096 57.345 0.089 0.000 1.339 71 W CB 0.451 29.916 29.460 0.008 0.000 1.178 71 W HN 0.387 nan 8.180 nan 0.000 0.578 72 E N 2.400 122.356 120.200 -0.407 0.000 2.703 72 E HA 0.222 4.572 4.350 0.000 0.000 0.214 72 E C -0.146 176.016 176.600 -0.730 0.000 0.944 72 E CA -0.033 56.271 56.400 -0.160 0.000 1.299 72 E CB 0.249 30.161 29.700 0.354 0.000 1.189 72 E HN 0.345 nan 8.360 nan 0.000 0.597 73 A N 1.379 123.279 122.820 -1.532 0.000 2.247 73 A HA 0.681 5.001 4.320 0.000 0.000 0.313 73 A C -2.472 174.783 177.584 -0.547 0.000 1.109 73 A CA -1.264 49.919 52.037 -1.422 0.000 0.890 73 A CB 0.086 18.161 19.000 -1.541 0.000 1.239 73 A HN -0.007 nan 8.150 nan 0.000 0.506 74 P HA 0.136 nan 4.420 nan 0.000 0.271 74 P C 0.154 177.555 177.300 0.168 0.000 1.238 74 P CA 0.530 63.543 63.100 -0.145 0.000 0.794 74 P CB 0.328 31.887 31.700 -0.236 0.000 0.959 75 T N -3.304 111.295 114.554 0.074 0.000 3.415 75 T HA 0.496 4.846 4.350 0.000 0.000 0.282 75 T C 0.606 175.306 174.700 -0.001 0.000 1.007 75 T CA -0.386 61.785 62.100 0.120 0.000 0.958 75 T CB -0.630 68.365 68.868 0.211 0.000 1.171 75 T HN 0.477 nan 8.240 nan 0.000 0.500 76 G N 1.664 110.456 108.800 -0.013 0.000 4.867 76 G HA2 0.413 4.373 3.960 0.000 0.000 0.258 76 G HA3 0.413 4.373 3.960 0.000 0.000 0.258 76 G C -0.381 174.522 174.900 0.005 0.000 0.999 76 G CA -0.779 44.301 45.100 -0.033 0.000 0.797 76 G HN 0.585 nan 8.290 nan 0.000 0.505 77 N N -1.456 117.267 118.700 0.038 0.000 3.167 77 N HA 0.494 5.234 4.740 0.000 0.000 0.323 77 N C 1.396 176.941 175.510 0.058 0.000 1.478 77 N CA -1.028 52.062 53.050 0.067 0.000 0.753 77 N CB 0.556 39.106 38.487 0.106 0.000 1.721 77 N HN -0.232 nan 8.380 nan 0.000 0.618 78 M N -0.771 118.880 119.600 0.086 0.000 2.084 78 M HA -0.016 4.464 4.480 0.000 0.000 0.259 78 M C -0.854 175.445 176.300 -0.001 0.000 1.072 78 M CA 1.956 57.287 55.300 0.052 0.000 1.107 78 M CB -2.513 30.130 32.600 0.071 0.000 1.299 78 M HN 0.451 nan 8.290 nan 0.000 0.413 79 P HA -0.132 nan 4.420 nan 0.000 0.215 79 P C 1.960 179.255 177.300 -0.008 0.000 1.157 79 P CA 1.752 64.721 63.100 -0.218 0.000 0.874 79 P CB -0.116 31.554 31.700 -0.051 0.000 0.790 80 S N -1.210 114.447 115.700 -0.073 0.000 2.351 80 S HA -0.208 4.262 4.470 0.000 0.000 0.220 80 S C 1.933 176.460 174.600 -0.122 0.000 1.035 80 S CA 1.548 59.594 58.200 -0.256 0.000 1.031 80 S CB -1.215 61.929 63.200 -0.094 0.000 0.928 80 S HN 0.080 nan 8.310 nan 0.000 0.433 81 A N 0.881 123.687 122.820 -0.023 0.000 1.852 81 A HA -0.215 4.105 4.320 0.000 0.000 0.217 81 A C 1.967 179.590 177.584 0.065 0.000 1.215 81 A CA 2.216 54.255 52.037 0.003 0.000 0.641 81 A CB -1.761 17.254 19.000 0.025 0.000 0.838 81 A HN 0.794 nan 8.150 nan 0.000 0.450 82 Y N 0.455 120.773 120.300 0.031 0.000 2.062 82 Y HA -0.317 4.233 4.550 0.000 0.000 0.276 82 Y C 2.098 178.040 175.900 0.069 0.000 1.189 82 Y CA 2.306 60.474 58.100 0.114 0.000 1.130 82 Y CB -0.351 38.278 38.460 0.282 0.000 0.959 82 Y HN 0.274 nan 8.280 nan 0.000 0.499 83 L N -0.769 120.701 121.223 0.412 0.000 2.017 83 L HA -0.254 4.086 4.340 0.000 0.000 0.208 83 L C 2.411 179.240 176.870 -0.070 0.000 1.073 83 L CA 1.929 56.857 54.840 0.146 0.000 0.745 83 L CB -1.029 40.974 42.059 -0.093 0.000 0.894 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 T N -0.363 114.122 114.554 -0.115 0.000 2.803 84 T HA -0.148 4.202 4.350 0.000 0.000 0.269 84 T C 1.776 176.404 174.700 -0.119 0.000 1.052 84 T CA 1.281 63.301 62.100 -0.134 0.000 1.136 84 T CB -0.541 68.246 68.868 -0.135 0.000 0.864 84 T HN 0.595 nan 8.240 nan 0.000 0.467 85 G N 1.471 110.199 108.800 -0.121 0.000 2.404 85 G HA2 -0.088 3.872 3.960 0.000 0.000 0.214 85 G HA3 -0.088 3.872 3.960 0.000 0.000 0.214 85 G C 1.462 176.259 174.900 -0.172 0.000 1.189 85 G CA 0.535 45.546 45.100 -0.149 0.000 0.789 85 G HN 0.408 nan 8.290 nan 0.000 0.533 86 L N 0.414 121.508 121.223 -0.216 0.000 2.081 86 L HA -0.042 4.298 4.340 0.000 0.000 0.212 86 L C 2.496 179.290 176.870 -0.128 0.000 1.080 86 L CA 1.621 56.353 54.840 -0.179 0.000 0.754 86 L CB -0.678 41.320 42.059 -0.101 0.000 0.893 86 L HN 0.205 nan 8.230 nan 0.000 0.433 87 L N 0.004 121.145 121.223 -0.138 0.000 1.994 87 L HA -0.081 4.259 4.340 0.000 0.000 0.208 87 L C 2.535 179.335 176.870 -0.117 0.000 1.071 87 L CA 2.293 57.036 54.840 -0.162 0.000 0.745 87 L CB -1.449 40.484 42.059 -0.209 0.000 0.892 87 L HN 0.283 nan 8.230 nan 0.000 0.431 88 A N -0.539 122.220 122.820 -0.101 0.000 1.933 88 A HA -0.070 4.250 4.320 0.000 0.000 0.218 88 A C 2.349 179.891 177.584 -0.070 0.000 1.175 88 A CA 1.565 53.558 52.037 -0.073 0.000 0.628 88 A CB -1.612 17.348 19.000 -0.068 0.000 0.814 88 A HN 0.566 nan 8.150 nan 0.000 0.444 89 G N 0.056 108.804 108.800 -0.087 0.000 2.476 89 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 89 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 89 G C 1.556 176.418 174.900 -0.063 0.000 1.164 89 G CA 1.185 46.237 45.100 -0.081 0.000 0.768 89 G HN 0.456 nan 8.290 nan 0.000 0.560 90 L N -0.426 120.758 121.223 -0.065 0.000 2.017 90 L HA -0.032 4.308 4.340 0.000 0.000 0.208 90 L C 3.153 180.004 176.870 -0.032 0.000 1.073 90 L CA 1.185 55.997 54.840 -0.047 0.000 0.745 90 L CB -0.432 41.596 42.059 -0.052 0.000 0.894 90 L HN 0.116 nan 8.230 nan 0.000 0.432 91 R N 0.024 120.503 120.500 -0.034 0.000 2.105 91 R HA -0.169 4.171 4.340 0.000 0.000 0.239 91 R C 2.431 178.721 176.300 -0.016 0.000 1.135 91 R CA 1.366 57.456 56.100 -0.017 0.000 0.967 91 R CB -0.538 29.753 30.300 -0.015 0.000 0.861 91 R HN 0.401 nan 8.270 nan 0.000 0.442 92 A N 0.773 123.578 122.820 -0.025 0.000 1.858 92 A HA -0.198 4.122 4.320 0.000 0.000 0.216 92 A C 2.088 179.661 177.584 -0.019 0.000 1.190 92 A CA 1.044 53.067 52.037 -0.022 0.000 0.617 92 A CB -0.452 18.530 19.000 -0.030 0.000 0.827 92 A HN 0.193 nan 8.150 nan 0.000 0.443 93 Q N -0.574 119.213 119.800 -0.022 0.000 2.096 93 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 93 Q C 2.100 178.094 176.000 -0.010 0.000 0.993 93 Q CA 1.863 57.655 55.803 -0.018 0.000 0.862 93 Q CB -0.382 28.343 28.738 -0.021 0.000 0.915 93 Q HN 0.679 nan 8.270 nan 0.000 0.416 94 E N 0.099 120.294 120.200 -0.008 0.000 2.023 94 E HA -0.156 4.194 4.350 0.000 0.000 0.196 94 E C 1.737 178.337 176.600 -0.001 0.000 1.003 94 E CA 1.323 57.722 56.400 -0.001 0.000 0.809 94 E CB -0.251 29.451 29.700 0.003 0.000 0.755 94 E HN 0.327 nan 8.360 nan 0.000 0.449 95 A N -0.395 122.423 122.820 -0.002 0.000 2.194 95 A HA -0.080 4.240 4.320 0.000 0.000 0.220 95 A C 1.674 179.257 177.584 -0.003 0.000 1.162 95 A CA 1.961 53.997 52.037 -0.002 0.000 0.674 95 A CB -0.570 18.428 19.000 -0.004 0.000 0.789 95 A HN 0.475 nan 8.150 nan 0.000 0.470 96 G N -2.922 105.876 108.800 -0.004 0.000 2.148 96 G HA2 -0.125 3.835 3.960 0.000 0.000 0.203 96 G HA3 -0.125 3.835 3.960 0.000 0.000 0.203 96 G C 0.065 174.962 174.900 -0.005 0.000 0.993 96 G CA -0.031 45.067 45.100 -0.004 0.000 0.661 96 G HN 0.762 nan 8.290 nan 0.000 0.518 97 V N 1.212 121.121 119.914 -0.008 0.000 2.546 97 V HA 0.459 4.579 4.120 0.000 0.000 0.284 97 V C 1.099 177.187 176.094 -0.010 0.000 1.050 97 V CA 0.043 62.338 62.300 -0.009 0.000 0.981 97 V CB 1.602 33.417 31.823 -0.012 0.000 0.990 97 V HN 0.338 nan 8.190 nan 0.000 0.474 98 E N 3.000 123.195 120.200 -0.008 0.000 2.192 98 E HA 0.140 4.490 4.350 0.000 0.000 0.196 98 E C 0.434 177.030 176.600 -0.008 0.000 0.922 98 E CA 0.267 56.663 56.400 -0.008 0.000 0.924 98 E CB 0.559 30.256 29.700 -0.004 0.000 0.911 98 E HN 0.902 nan 8.360 nan 0.000 0.478 99 E N 0.331 120.528 120.200 -0.005 0.000 2.378 99 E HA 0.765 5.115 4.350 0.000 0.000 0.265 99 E C -0.935 175.664 176.600 -0.003 0.000 0.932 99 E CA -1.187 55.212 56.400 -0.001 0.000 0.795 99 E CB 2.689 32.391 29.700 0.004 0.000 1.296 99 E HN 0.031 nan 8.360 nan 0.000 0.438 100 A N 0.388 123.208 122.820 0.002 0.000 2.586 100 A HA 0.531 4.851 4.320 0.000 0.000 0.291 100 A C -1.549 176.041 177.584 0.009 0.000 1.062 100 A CA -0.694 51.343 52.037 0.000 0.000 0.666 100 A CB 1.436 20.430 19.000 -0.009 0.000 1.281 100 A HN 0.352 nan 8.150 nan 0.000 0.421 101 V N 0.622 120.541 119.914 0.008 0.000 2.628 101 V HA 0.563 4.684 4.120 0.000 0.000 0.306 101 V C -0.411 175.691 176.094 0.013 0.000 1.045 101 V CA -0.598 61.712 62.300 0.017 0.000 0.905 101 V CB 1.524 33.356 31.823 0.014 0.000 0.997 101 V HN 0.919 nan 8.190 nan 0.000 0.436 102 L N 3.873 125.113 121.223 0.028 0.000 2.325 102 L HA 0.409 4.750 4.340 0.000 0.000 0.284 102 L C -0.042 176.831 176.870 0.006 0.000 1.089 102 L CA 0.549 55.401 54.840 0.022 0.000 0.836 102 L CB 0.274 42.368 42.059 0.058 0.000 1.184 102 L HN 0.750 nan 8.230 nan 0.000 0.444 103 D N 5.469 125.858 120.400 -0.018 0.000 2.359 103 D HA 0.138 4.778 4.640 0.000 0.000 0.230 103 D C 0.755 177.022 176.300 -0.055 0.000 1.118 103 D CA -0.320 53.660 54.000 -0.033 0.000 0.844 103 D CB 0.924 41.701 40.800 -0.038 0.000 1.059 103 D HN 0.670 nan 8.370 nan 0.000 0.493 104 I N 1.277 121.805 120.570 -0.070 0.000 3.891 104 I HA 0.376 4.546 4.170 0.000 0.000 0.331 104 I C 1.133 177.194 176.117 -0.094 0.000 1.406 104 I CA -0.350 60.885 61.300 -0.109 0.000 1.139 104 I CB -0.042 37.852 38.000 -0.176 0.000 1.056 104 I HN 0.459 nan 8.210 nan 0.000 0.399 105 G N 2.936 111.692 108.800 -0.074 0.000 2.634 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.309 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.309 105 G C 0.296 175.158 174.900 -0.063 0.000 1.265 105 G CA 0.605 45.662 45.100 -0.070 0.000 0.998 105 G HN 0.400 nan 8.290 nan 0.000 0.551 106 L N 1.675 122.864 121.223 -0.057 0.000 2.688 106 L HA 0.266 4.606 4.340 0.000 0.000 0.234 106 L C 0.883 177.723 176.870 -0.050 0.000 1.192 106 L CA -0.111 54.702 54.840 -0.045 0.000 0.984 106 L CB -0.610 41.429 42.059 -0.034 0.000 1.232 106 L HN 0.319 nan 8.230 nan 0.000 0.465 107 N N -1.039 117.618 118.700 -0.072 0.000 2.487 107 N HA 0.244 4.984 4.740 0.000 0.000 0.292 107 N C -0.270 175.184 175.510 -0.092 0.000 1.108 107 N CA -0.386 52.611 53.050 -0.088 0.000 0.956 107 N CB 1.235 39.648 38.487 -0.124 0.000 1.176 107 N HN -0.028 nan 8.380 nan 0.000 0.484 108 S N 1.900 117.554 115.700 -0.077 0.000 2.549 108 S HA 0.125 4.595 4.470 0.000 0.000 0.279 108 S C -1.886 172.665 174.600 -0.082 0.000 1.321 108 S CA -0.822 57.347 58.200 -0.052 0.000 1.054 108 S CB 0.842 64.028 63.200 -0.024 0.000 0.899 108 S HN 0.462 nan 8.310 nan 0.000 0.497 109 P HA 0.085 nan 4.420 nan 0.000 0.269 109 P C -0.261 177.233 177.300 0.323 0.000 1.461 109 P CA 0.010 63.178 63.100 0.113 0.000 0.809 109 P CB -0.621 31.225 31.700 0.244 0.000 1.503 110 T N 2.917 117.560 114.554 0.148 0.000 2.866 110 T HA 0.025 4.375 4.350 0.000 0.000 0.293 110 T C -2.215 172.688 174.700 0.338 0.000 1.005 110 T CA -0.326 61.876 62.100 0.170 0.000 1.162 110 T CB -0.387 68.521 68.868 0.066 0.000 0.968 110 T HN 0.061 nan 8.240 nan 0.000 0.530 111 P HA 0.220 nan 4.420 nan 0.000 0.267 111 P C 1.091 178.480 177.300 0.148 0.000 1.205 111 P CA 0.696 63.883 63.100 0.145 0.000 0.765 111 P CB 0.417 32.134 31.700 0.028 0.000 0.828 112 G N 1.943 110.848 108.800 0.175 0.000 2.336 112 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 112 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 112 G C 0.601 175.597 174.900 0.160 0.000 1.053 112 G CA 0.175 45.349 45.100 0.123 0.000 0.625 112 G HN 0.596 nan 8.290 nan 0.000 0.511 113 S N 0.856 116.671 115.700 0.193 0.000 2.525 113 S HA 0.086 4.556 4.470 0.000 0.000 0.282 113 S C 1.650 176.278 174.600 0.046 0.000 1.324 113 S CA 0.918 59.160 58.200 0.069 0.000 1.025 113 S CB 0.681 63.862 63.200 -0.031 0.000 0.820 113 S HN 0.598 nan 8.310 nan 0.000 0.514 114 K N 0.916 121.304 120.400 -0.019 0.000 2.032 114 K HA -0.162 4.158 4.320 0.000 0.000 0.209 114 K C 2.182 178.756 176.600 -0.044 0.000 1.048 114 K CA 1.656 57.934 56.287 -0.014 0.000 0.927 114 K CB -0.797 31.686 32.500 -0.029 0.000 0.712 114 K HN 0.639 nan 8.250 nan 0.000 0.441 115 V N -0.395 119.429 119.914 -0.150 0.000 2.231 115 V HA -0.323 3.797 4.120 0.000 0.000 0.250 115 V C 2.057 178.084 176.094 -0.112 0.000 1.058 115 V CA 1.883 64.064 62.300 -0.198 0.000 1.022 115 V CB -1.380 30.231 31.823 -0.353 0.000 0.640 115 V HN 0.184 nan 8.190 nan 0.000 0.445 116 F N 1.470 121.415 119.950 -0.009 0.000 2.154 116 F HA -0.136 4.391 4.527 0.000 0.000 0.301 116 F C 2.795 178.595 175.800 -0.001 0.000 1.087 116 F CA 1.532 59.531 58.000 -0.002 0.000 1.274 116 F CB -0.614 38.392 39.000 0.011 0.000 1.009 116 F HN 0.286 nan 8.300 nan 0.000 0.485 117 A N 0.601 123.536 122.820 0.192 0.000 1.902 117 A HA -0.151 4.170 4.320 0.000 0.000 0.217 117 A C 2.145 179.751 177.584 0.036 0.000 1.181 117 A CA 1.411 53.543 52.037 0.159 0.000 0.623 117 A CB -0.999 18.103 19.000 0.170 0.000 0.818 117 A HN 0.387 nan 8.150 nan 0.000 0.443 118 I N -0.399 120.170 120.570 -0.002 0.000 2.194 118 I HA -0.359 3.811 4.170 0.000 0.000 0.246 118 I C 2.860 178.916 176.117 -0.102 0.000 1.093 118 I CA 2.058 63.316 61.300 -0.071 0.000 1.355 118 I CB -0.379 37.579 38.000 -0.070 0.000 1.046 118 I HN 0.593 nan 8.210 nan 0.000 0.413 119 Q N 1.016 120.794 119.800 -0.036 0.000 2.050 119 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 119 Q C 2.130 178.065 176.000 -0.109 0.000 0.980 119 Q CA 1.876 57.660 55.803 -0.032 0.000 0.840 119 Q CB -0.091 28.696 28.738 0.082 0.000 0.898 119 Q HN 0.478 nan 8.270 nan 0.000 0.424 120 E N -0.700 119.443 120.200 -0.095 0.000 2.033 120 E HA -0.205 4.145 4.350 0.000 0.000 0.199 120 E C 1.881 178.260 176.600 -0.369 0.000 1.011 120 E CA 1.264 57.569 56.400 -0.158 0.000 0.815 120 E CB -0.414 29.296 29.700 0.015 0.000 0.755 120 E HN 0.565 nan 8.360 nan 0.000 0.451 121 G N 0.725 109.113 108.800 -0.686 0.000 2.491 121 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 121 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 121 G C 1.668 176.315 174.900 -0.421 0.000 1.180 121 G CA 1.391 45.916 45.100 -0.958 0.000 0.774 121 G HN 0.444 nan 8.290 nan 0.000 0.562 122 A N 0.587 123.238 122.820 -0.282 0.000 1.940 122 A HA -0.018 4.302 4.320 0.000 0.000 0.219 122 A C 2.426 179.917 177.584 -0.155 0.000 1.176 122 A CA 1.507 53.439 52.037 -0.176 0.000 0.631 122 A CB -0.360 18.564 19.000 -0.128 0.000 0.814 122 A HN 0.439 nan 8.150 nan 0.000 0.446 123 I N -0.351 120.109 120.570 -0.184 0.000 2.252 123 I HA -0.207 3.963 4.170 0.000 0.000 0.245 123 I C 1.673 177.699 176.117 -0.152 0.000 1.102 123 I CA 1.370 62.563 61.300 -0.180 0.000 1.385 123 I CB -0.477 37.351 38.000 -0.286 0.000 1.064 123 I HN 0.213 nan 8.210 nan 0.000 0.414 124 D N 1.221 121.523 120.400 -0.164 0.000 2.263 124 D HA -0.103 4.537 4.640 0.000 0.000 0.208 124 D C 2.077 178.334 176.300 -0.071 0.000 0.971 124 D CA 1.221 55.160 54.000 -0.101 0.000 0.867 124 D CB 0.039 40.807 40.800 -0.053 0.000 0.929 124 D HN 0.350 nan 8.370 nan 0.000 0.492 125 A N -0.241 122.525 122.820 -0.090 0.000 2.235 125 A HA 0.320 4.640 4.320 0.000 0.000 0.208 125 A C 1.727 179.281 177.584 -0.049 0.000 1.172 125 A CA 1.211 53.209 52.037 -0.064 0.000 0.786 125 A CB -0.091 18.862 19.000 -0.078 0.000 0.804 125 A HN 0.264 nan 8.150 nan 0.000 0.479 126 G N -2.329 106.438 108.800 -0.054 0.000 2.148 126 G HA2 -0.111 3.849 3.960 0.000 0.000 0.203 126 G HA3 -0.111 3.849 3.960 0.000 0.000 0.203 126 G C -0.207 174.670 174.900 -0.038 0.000 0.993 126 G CA 0.060 45.136 45.100 -0.040 0.000 0.661 126 G HN 0.514 nan 8.290 nan 0.000 0.518 127 L N 2.199 123.392 121.223 -0.050 0.000 2.275 127 L HA 0.540 4.880 4.340 0.000 0.000 0.288 127 L C -0.414 176.435 176.870 -0.036 0.000 1.046 127 L CA -0.912 53.904 54.840 -0.040 0.000 0.805 127 L CB 1.087 43.117 42.059 -0.047 0.000 1.193 127 L HN 0.096 nan 8.230 nan 0.000 0.426 128 D N 6.694 127.087 120.400 -0.012 0.000 2.336 128 D HA 0.319 4.959 4.640 0.000 0.000 0.249 128 D C -0.319 175.998 176.300 0.028 0.000 1.213 128 D CA 0.485 54.492 54.000 0.013 0.000 0.870 128 D CB 0.831 41.643 40.800 0.019 0.000 1.076 128 D HN 0.331 nan 8.370 nan 0.000 0.483 129 I N 2.983 123.588 120.570 0.060 0.000 2.582 129 I HA 0.199 4.369 4.170 0.000 0.000 0.292 129 I C -2.385 173.855 176.117 0.204 0.000 1.066 129 I CA -2.369 58.982 61.300 0.085 0.000 1.053 129 I CB 2.647 40.673 38.000 0.043 0.000 1.241 129 I HN -0.086 nan 8.210 nan 0.000 0.421 130 P HA 0.059 nan 4.420 nan 0.000 0.266 130 P C -0.941 176.416 177.300 0.095 0.000 1.419 130 P CA 0.340 63.483 63.100 0.070 0.000 1.112 130 P CB -0.219 31.496 31.700 0.026 0.000 1.438 131 H N 1.498 120.559 119.070 -0.016 0.000 2.994 131 H HA 0.507 5.063 4.556 0.000 0.000 0.276 131 H C -0.556 174.739 175.328 -0.056 0.000 1.575 131 H CA -0.928 55.103 56.048 -0.029 0.000 1.583 131 H CB 1.251 30.994 29.762 -0.032 0.000 1.735 131 H HN 0.154 nan 8.280 nan 0.000 0.901 132 N N 0.451 119.139 118.700 -0.019 0.000 2.839 132 N HA -0.003 4.737 4.740 0.000 0.000 0.230 132 N C -0.498 174.974 175.510 -0.063 0.000 1.388 132 N CA -0.243 52.742 53.050 -0.109 0.000 0.747 132 N CB 0.913 39.322 38.487 -0.129 0.000 1.411 132 N HN 0.476 nan 8.380 nan 0.000 0.556 133 D N 1.387 121.805 120.400 0.029 0.000 2.968 133 D HA -0.293 4.347 4.640 0.000 0.000 0.215 133 D C 0.782 177.057 176.300 -0.042 0.000 1.086 133 D CA 2.474 56.490 54.000 0.026 0.000 0.891 133 D CB -0.297 40.518 40.800 0.025 0.000 1.019 133 D HN 0.815 nan 8.370 nan 0.000 0.494 134 D N -0.026 120.340 120.400 -0.056 0.000 2.389 134 D HA -0.049 4.591 4.640 0.000 0.000 0.250 134 D C 1.178 177.412 176.300 -0.110 0.000 1.136 134 D CA 0.112 54.074 54.000 -0.064 0.000 0.945 134 D CB 0.115 40.886 40.800 -0.049 0.000 0.890 134 D HN 0.173 nan 8.370 nan 0.000 0.525 135 V N -0.433 119.368 119.914 -0.189 0.000 3.556 135 V HA 0.266 4.386 4.120 0.000 0.000 0.287 135 V C 0.300 176.169 176.094 -0.376 0.000 1.422 135 V CA -0.223 61.875 62.300 -0.336 0.000 1.038 135 V CB -0.029 31.459 31.823 -0.560 0.000 0.850 135 V HN 0.216 nan 8.190 nan 0.000 0.437 136 L N 1.213 122.316 121.223 -0.200 0.000 2.439 136 L HA 0.715 5.055 4.340 0.000 0.000 0.259 136 L C 0.641 177.520 176.870 0.015 0.000 1.129 136 L CA -0.003 54.803 54.840 -0.056 0.000 0.803 136 L CB 0.901 42.962 42.059 0.004 0.000 1.161 136 L HN 0.176 nan 8.230 nan 0.000 0.462 137 A N 0.675 123.543 122.820 0.080 0.000 2.304 137 A HA 0.265 4.585 4.320 0.000 0.000 0.271 137 A C -0.425 177.226 177.584 0.111 0.000 1.091 137 A CA -0.709 51.370 52.037 0.070 0.000 0.812 137 A CB 0.170 19.200 19.000 0.050 0.000 1.056 137 A HN 0.800 nan 8.150 nan 0.000 0.489 138 D N 1.043 121.497 120.400 0.090 0.000 2.455 138 D HA -0.149 4.491 4.640 0.000 0.000 0.241 138 D C 1.065 177.510 176.300 0.241 0.000 1.138 138 D CA -0.419 53.665 54.000 0.140 0.000 0.877 138 D CB 0.394 41.248 40.800 0.091 0.000 1.187 138 D HN 0.830 nan 8.370 nan 0.000 0.451 139 W N 1.933 123.246 121.300 0.021 0.000 2.255 139 W HA -0.364 4.296 4.660 0.000 0.000 0.318 139 W C 1.591 178.111 176.519 0.001 0.000 1.277 139 W CA 0.995 58.356 57.345 0.027 0.000 1.286 139 W CB 0.171 29.655 29.460 0.041 0.000 1.132 139 W HN 0.432 nan 8.180 nan 0.000 0.504 140 Q N -0.178 119.633 119.800 0.018 0.000 2.046 140 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 140 Q C 2.135 178.056 176.000 -0.132 0.000 0.975 140 Q CA 1.649 57.363 55.803 -0.149 0.000 0.836 140 Q CB -0.931 27.783 28.738 -0.040 0.000 0.896 140 Q HN 0.447 nan 8.270 nan 0.000 0.428 141 R N 0.349 120.827 120.500 -0.037 0.000 2.241 141 R HA -0.075 4.266 4.340 0.000 0.000 0.224 141 R C 1.536 177.791 176.300 -0.074 0.000 1.101 141 R CA 1.303 57.391 56.100 -0.021 0.000 0.995 141 R CB 0.158 30.365 30.300 -0.155 0.000 0.870 141 R HN 0.177 nan 8.270 nan 0.000 0.463 142 T N 0.038 114.502 114.554 -0.150 0.000 2.851 142 T HA 0.019 4.369 4.350 0.000 0.000 0.262 142 T C 1.635 175.852 174.700 -0.804 0.000 1.043 142 T CA 0.718 62.670 62.100 -0.246 0.000 1.140 142 T CB -0.033 68.852 68.868 0.027 0.000 0.872 142 T HN 0.309 nan 8.240 nan 0.000 0.446 143 R N 0.677 120.584 120.500 -0.989 0.000 2.189 143 R HA 0.114 4.454 4.340 0.000 0.000 0.223 143 R C 1.283 177.177 176.300 -0.676 0.000 1.092 143 R CA 0.753 56.073 56.100 -1.301 0.000 0.989 143 R CB -0.053 29.852 30.300 -0.658 0.000 0.876 143 R HN 0.496 nan 8.270 nan 0.000 0.457 144 G N -0.414 108.189 108.800 -0.328 0.000 2.580 144 G HA2 -0.142 3.818 3.960 0.000 0.000 0.204 144 G HA3 -0.142 3.818 3.960 0.000 0.000 0.204 144 G C 0.427 175.213 174.900 -0.189 0.000 1.107 144 G CA 0.016 45.004 45.100 -0.186 0.000 0.881 144 G HN 0.375 nan 8.290 nan 0.000 0.497 145 A N 0.745 123.541 122.820 -0.040 0.000 1.878 145 A HA 0.186 4.506 4.320 0.000 0.000 0.213 145 A C 2.141 179.711 177.584 -0.024 0.000 1.192 145 A CA 1.930 53.948 52.037 -0.031 0.000 0.619 145 A CB -0.631 18.370 19.000 0.002 0.000 0.837 145 A HN 1.291 nan 8.150 nan 0.000 0.446 146 H N 0.023 119.066 119.070 -0.045 0.000 2.431 146 H HA -0.155 4.401 4.556 0.000 0.000 0.297 146 H C 1.908 177.240 175.328 0.007 0.000 1.115 146 H CA 1.664 57.696 56.048 -0.028 0.000 1.277 146 H CB -0.979 28.752 29.762 -0.052 0.000 1.372 146 H HN 0.520 nan 8.280 nan 0.000 0.516 147 I N 0.748 120.994 120.570 -0.541 0.000 2.333 147 I HA -0.062 4.108 4.170 0.000 0.000 0.246 147 I C 2.623 178.681 176.117 -0.097 0.000 1.106 147 I CA 1.108 62.242 61.300 -0.276 0.000 1.411 147 I CB -0.403 37.391 38.000 -0.344 0.000 1.082 147 I HN 0.264 nan 8.210 nan 0.000 0.420 148 A N 0.898 123.642 122.820 -0.126 0.000 1.865 148 A HA -0.260 4.060 4.320 0.000 0.000 0.217 148 A C 2.036 179.600 177.584 -0.034 0.000 1.191 148 A CA 2.010 53.996 52.037 -0.085 0.000 0.623 148 A CB -0.875 18.081 19.000 -0.073 0.000 0.826 148 A HN 0.615 nan 8.150 nan 0.000 0.444 149 E N -2.040 118.160 120.200 0.001 0.000 2.515 149 E HA -0.133 4.217 4.350 0.000 0.000 0.201 149 E C 1.262 177.929 176.600 0.111 0.000 1.071 149 E CA 0.612 57.035 56.400 0.039 0.000 0.880 149 E CB -0.132 29.595 29.700 0.046 0.000 0.828 149 E HN 0.798 nan 8.360 nan 0.000 0.540 150 Y N 0.784 121.052 120.300 -0.054 0.000 2.479 150 Y HA 0.015 4.565 4.550 0.000 0.000 0.283 150 Y C 1.666 177.540 175.900 -0.044 0.000 1.109 150 Y CA 0.526 58.605 58.100 -0.036 0.000 1.239 150 Y CB 0.525 38.966 38.460 -0.032 0.000 1.108 150 Y HN -0.097 nan 8.280 nan 0.000 0.548 151 D N 0.025 120.375 120.400 -0.083 0.000 2.340 151 D HA -0.086 4.554 4.640 0.000 0.000 0.220 151 D C 1.256 177.481 176.300 -0.125 0.000 1.039 151 D CA 0.359 54.256 54.000 -0.171 0.000 0.866 151 D CB 0.324 41.022 40.800 -0.171 0.000 0.913 151 D HN 0.384 nan 8.370 nan 0.000 0.523 152 E N 0.384 120.537 120.200 -0.079 0.000 2.122 152 E HA -0.040 4.310 4.350 0.000 0.000 0.190 152 E C 1.293 177.856 176.600 -0.062 0.000 0.977 152 E CA 0.815 57.182 56.400 -0.054 0.000 0.820 152 E CB 0.053 29.742 29.700 -0.018 0.000 0.770 152 E HN 0.287 nan 8.360 nan 0.000 0.462 153 Q N 0.476 120.228 119.800 -0.079 0.000 2.291 153 Q HA 0.055 4.395 4.340 0.000 0.000 0.211 153 Q C 1.139 177.057 176.000 -0.135 0.000 0.925 153 Q CA -0.337 55.416 55.803 -0.085 0.000 0.949 153 Q CB 0.050 28.745 28.738 -0.071 0.000 1.015 153 Q HN 0.192 nan 8.270 nan 0.000 0.477 154 L N 1.779 122.922 121.223 -0.134 0.000 2.238 154 L HA -0.456 3.884 4.340 0.000 0.000 0.250 154 L C 1.649 178.453 176.870 -0.109 0.000 1.098 154 L CA 2.949 57.710 54.840 -0.131 0.000 0.839 154 L CB -0.582 41.420 42.059 -0.094 0.000 0.951 154 L HN 0.674 nan 8.230 nan 0.000 0.432 155 E N -2.358 117.797 120.200 -0.075 0.000 4.234 155 E HA -0.314 4.036 4.350 0.000 0.000 0.187 155 E C -0.017 176.551 176.600 -0.053 0.000 1.237 155 E CA 1.594 57.960 56.400 -0.057 0.000 2.362 155 E CB -1.421 28.244 29.700 -0.058 0.000 1.813 155 E HN 0.748 nan 8.360 nan 0.000 0.402 156 E N 1.515 121.676 120.200 -0.065 0.000 2.221 156 E HA 0.510 4.860 4.350 0.000 0.000 0.268 156 E C -2.623 173.943 176.600 -0.056 0.000 0.933 156 E CA -2.128 54.243 56.400 -0.049 0.000 0.809 156 E CB 1.829 31.503 29.700 -0.043 0.000 1.190 156 E HN 0.072 nan 8.360 nan 0.000 0.406 157 P HA -0.013 nan 4.420 nan 0.000 0.276 157 P C 0.109 177.419 177.300 0.017 0.000 1.235 157 P CA -0.209 62.885 63.100 -0.010 0.000 0.772 157 P CB 0.570 32.285 31.700 0.024 0.000 0.871 158 L N 3.976 125.204 121.223 0.008 0.000 2.217 158 L HA 0.041 4.381 4.340 0.000 0.000 0.211 158 L C -0.026 177.064 176.870 0.366 0.000 1.107 158 L CA 1.717 56.613 54.840 0.094 0.000 0.783 158 L CB -0.680 41.389 42.059 0.016 0.000 0.919 158 L HN 0.234 nan 8.230 nan 0.000 0.442 159 Y N -0.479 119.829 120.300 0.013 0.000 2.342 159 Y HA 0.303 4.853 4.550 0.000 0.000 0.338 159 Y C 1.568 177.481 175.900 0.022 0.000 0.965 159 Y CA -0.843 57.274 58.100 0.028 0.000 1.159 159 Y CB 1.266 39.767 38.460 0.068 0.000 1.157 159 Y HN -0.037 nan 8.280 nan 0.000 0.486 160 S N 2.469 118.233 115.700 0.106 0.000 2.368 160 S HA -0.032 4.438 4.470 0.000 0.000 0.225 160 S C 1.273 175.909 174.600 0.060 0.000 1.030 160 S CA 1.054 59.288 58.200 0.057 0.000 0.999 160 S CB -0.391 62.818 63.200 0.014 0.000 0.844 160 S HN 0.911 nan 8.310 nan 0.000 0.459 161 G N 0.540 109.367 108.800 0.046 0.000 2.570 161 G HA2 0.177 4.137 3.960 0.000 0.000 0.276 161 G HA3 0.177 4.137 3.960 0.000 0.000 0.276 161 G C -0.682 174.294 174.900 0.125 0.000 1.346 161 G CA -0.389 44.745 45.100 0.057 0.000 1.034 161 G HN 0.390 nan 8.290 nan 0.000 0.512 162 D N -0.440 120.035 120.400 0.124 0.000 2.422 162 D HA 0.275 4.915 4.640 0.000 0.000 0.227 162 D C -1.319 175.136 176.300 0.259 0.000 1.190 162 D CA -0.190 53.892 54.000 0.138 0.000 0.905 162 D CB 0.071 40.921 40.800 0.084 0.000 1.034 162 D HN 0.080 nan 8.370 nan 0.000 0.507 163 F N 3.518 123.514 119.950 0.077 0.000 2.866 163 F HA 0.057 4.584 4.527 0.000 0.000 0.411 163 F C -1.184 174.631 175.800 0.026 0.000 1.271 163 F CA -0.710 57.339 58.000 0.082 0.000 1.136 163 F CB -0.103 39.013 39.000 0.193 0.000 2.430 163 F HN 0.185 nan 8.300 nan 0.000 0.544 164 D N 0.769 121.069 120.400 -0.167 0.000 8.628 164 D HA -0.177 4.464 4.640 0.000 0.000 0.260 164 D C 0.986 177.211 176.300 -0.124 0.000 2.259 164 D CA 0.820 54.713 54.000 -0.178 0.000 1.986 164 D CB -0.383 40.238 40.800 -0.299 0.000 0.929 164 D HN 0.474 nan 8.370 nan 0.000 0.691 165 A N 1.723 124.475 122.820 -0.113 0.000 1.821 165 A HA 0.220 4.540 4.320 0.000 0.000 0.215 165 A C 2.335 179.824 177.584 -0.159 0.000 1.216 165 A CA 2.655 54.623 52.037 -0.114 0.000 0.615 165 A CB -1.348 17.599 19.000 -0.088 0.000 0.862 165 A HN 1.388 nan 8.150 nan 0.000 0.450 166 A N -1.226 121.514 122.820 -0.133 0.000 2.234 166 A HA 0.121 4.441 4.320 0.000 0.000 0.216 166 A C 0.465 177.964 177.584 -0.142 0.000 1.167 166 A CA 1.171 53.132 52.037 -0.126 0.000 0.698 166 A CB -0.885 18.059 19.000 -0.093 0.000 0.779 166 A HN 0.681 nan 8.150 nan 0.000 0.475 167 D N -2.605 117.692 120.400 -0.172 0.000 5.134 167 D HA -0.183 4.457 4.640 0.000 0.000 0.314 167 D C -0.433 175.815 176.300 -0.086 0.000 2.492 167 D CA 1.331 55.252 54.000 -0.132 0.000 1.177 167 D CB -0.671 40.045 40.800 -0.141 0.000 1.155 167 D HN 0.292 nan 8.370 nan 0.000 1.318 168 L N 0.525 121.767 121.223 0.031 0.000 2.462 168 L HA 0.234 4.574 4.340 0.000 0.000 0.255 168 L C -1.836 175.136 176.870 0.169 0.000 1.076 168 L CA -1.525 53.344 54.840 0.048 0.000 0.920 168 L CB 1.798 43.835 42.059 -0.037 0.000 1.214 168 L HN 0.086 nan 8.230 nan 0.000 0.472 169 P HA -0.126 nan 4.420 nan 0.000 0.228 169 P C 0.830 178.266 177.300 0.227 0.000 1.151 169 P CA 0.948 64.127 63.100 0.132 0.000 0.770 169 P CB 0.386 32.088 31.700 0.003 0.000 0.786 170 E N -2.042 118.257 120.200 0.165 0.000 2.204 170 E HA -0.197 4.153 4.350 0.000 0.000 0.194 170 E C 1.821 178.568 176.600 0.245 0.000 0.989 170 E CA 0.831 57.324 56.400 0.154 0.000 0.824 170 E CB -1.059 28.685 29.700 0.074 0.000 0.756 170 E HN 0.507 nan 8.360 nan 0.000 0.477 171 H N -1.127 118.043 119.070 0.166 0.000 2.422 171 H HA -0.175 4.381 4.556 0.000 0.000 0.298 171 H C 1.726 177.278 175.328 0.373 0.000 1.098 171 H CA 1.047 57.217 56.048 0.202 0.000 1.315 171 H CB -0.009 29.853 29.762 0.167 0.000 1.382 171 H HN 0.268 nan 8.280 nan 0.000 0.523 172 F N 1.524 121.704 119.950 0.384 0.000 2.128 172 F HA -0.104 4.424 4.527 0.000 0.000 0.295 172 F C 1.620 177.517 175.800 0.162 0.000 1.100 172 F CA 1.848 60.041 58.000 0.322 0.000 1.260 172 F CB -0.356 38.731 39.000 0.146 0.000 1.009 172 F HN 0.154 nan 8.300 nan 0.000 0.476 173 D N 0.248 120.688 120.400 0.067 0.000 2.104 173 D HA -0.200 4.441 4.640 0.000 0.000 0.194 173 D C 2.048 178.333 176.300 -0.026 0.000 0.994 173 D CA 1.953 55.917 54.000 -0.059 0.000 0.830 173 D CB -0.257 40.579 40.800 0.060 0.000 0.959 173 D HN 0.486 nan 8.370 nan 0.000 0.452 174 E N -0.255 119.999 120.200 0.090 0.000 2.150 174 E HA -0.120 4.230 4.350 0.000 0.000 0.193 174 E C 1.825 178.503 176.600 0.130 0.000 0.985 174 E CA 0.318 56.785 56.400 0.111 0.000 0.814 174 E CB 0.035 29.821 29.700 0.143 0.000 0.752 174 E HN 0.180 nan 8.360 nan 0.000 0.466 175 L N 1.238 122.565 121.223 0.174 0.000 2.095 175 L HA -0.061 4.279 4.340 0.000 0.000 0.204 175 L C 2.423 179.285 176.870 -0.014 0.000 1.080 175 L CA 1.502 56.440 54.840 0.164 0.000 0.759 175 L CB -0.311 41.926 42.059 0.296 0.000 0.914 175 L HN -0.092 nan 8.230 nan 0.000 0.439 176 R N -0.288 120.093 120.500 -0.199 0.000 2.080 176 R HA -0.271 4.069 4.340 0.000 0.000 0.236 176 R C 2.218 178.482 176.300 -0.061 0.000 1.137 176 R CA 1.904 57.881 56.100 -0.205 0.000 0.943 176 R CB -0.405 29.659 30.300 -0.393 0.000 0.846 176 R HN 0.429 nan 8.270 nan 0.000 0.431 177 E N 0.106 120.282 120.200 -0.039 0.000 2.108 177 E HA -0.205 4.145 4.350 0.000 0.000 0.203 177 E C 1.653 178.274 176.600 0.035 0.000 1.022 177 E CA 2.723 59.131 56.400 0.013 0.000 0.823 177 E CB -0.496 29.220 29.700 0.027 0.000 0.744 177 E HN 0.442 nan 8.360 nan 0.000 0.456 178 T N 0.685 115.272 114.554 0.055 0.000 2.759 178 T HA -0.119 4.231 4.350 0.000 0.000 0.269 178 T C 1.772 176.520 174.700 0.080 0.000 1.042 178 T CA 1.521 63.676 62.100 0.092 0.000 1.140 178 T CB -0.196 68.763 68.868 0.150 0.000 0.864 178 T HN 0.164 nan 8.240 nan 0.000 0.455 179 L N -0.080 121.161 121.223 0.030 0.000 2.162 179 L HA 0.100 4.440 4.340 0.000 0.000 0.205 179 L C 1.867 178.745 176.870 0.013 0.000 1.086 179 L CA 0.437 55.275 54.840 -0.003 0.000 0.778 179 L CB -0.525 41.498 42.059 -0.060 0.000 0.928 179 L HN 0.184 nan 8.230 nan 0.000 0.446 180 L N -0.058 121.176 121.223 0.018 0.000 2.633 180 L HA -0.035 4.305 4.340 0.000 0.000 0.235 180 L C 0.916 177.803 176.870 0.028 0.000 1.163 180 L CA 0.889 55.743 54.840 0.022 0.000 0.859 180 L CB -1.154 40.921 42.059 0.026 0.000 0.973 180 L HN 0.177 nan 8.230 nan 0.000 0.451 181 D N -0.469 119.954 120.400 0.038 0.000 2.389 181 D HA 0.026 4.666 4.640 0.000 0.000 0.247 181 D C 1.344 177.669 176.300 0.041 0.000 1.128 181 D CA 0.622 54.649 54.000 0.044 0.000 0.884 181 D CB 1.791 42.627 40.800 0.061 0.000 1.194 181 D HN 0.161 nan 8.370 nan 0.000 0.441 182 G N 4.051 112.871 108.800 0.034 0.000 2.432 182 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 182 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 182 G C 1.006 175.927 174.900 0.036 0.000 1.135 182 G CA 0.539 45.657 45.100 0.030 0.000 0.767 182 G HN 0.540 nan 8.290 nan 0.000 0.550 183 D N -0.200 120.225 120.400 0.042 0.000 1.992 183 D HA -0.002 4.638 4.640 0.000 0.000 0.280 183 D C 1.286 177.627 176.300 0.067 0.000 1.060 183 D CA 0.170 54.198 54.000 0.046 0.000 0.877 183 D CB -0.336 40.490 40.800 0.043 0.000 1.010 183 D HN 0.153 nan 8.370 nan 0.000 0.385 184 I N 1.557 122.180 120.570 0.088 0.000 4.637 184 I HA -0.291 3.879 4.170 0.000 0.000 0.126 184 I C -0.822 175.388 176.117 0.154 0.000 1.134 184 I CA 0.251 61.640 61.300 0.149 0.000 2.675 184 I CB 0.012 38.130 38.000 0.198 0.000 1.781 184 I HN 0.202 nan 8.210 nan 0.000 0.328 185 E N 8.064 128.335 120.200 0.119 0.000 2.328 185 E HA 0.255 4.605 4.350 0.000 0.000 0.265 185 E C 0.108 176.826 176.600 0.197 0.000 1.057 185 E CA -0.349 56.108 56.400 0.094 0.000 0.916 185 E CB 0.696 30.404 29.700 0.014 0.000 0.993 185 E HN 0.442 nan 8.360 nan 0.000 0.446 186 L N 0.000 121.320 121.223 0.162 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.944 54.840 0.174 0.000 0.813 186 L CB 0.000 42.109 42.059 0.084 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502