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 3i9c_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKLSDLRPNP GANKRRKRVG RGPGSGHGKT ATRGHKGQKS RSGGLKDPRR DATA SEQUENCE FEGGRSTTLM RLPKRGMQGQ VPGEIKRPRY QGVNLKDLAR FEGEVTPELL DATA SEQUENCE VRAGLLKKGY RLKILGEGEA KPLKVVAHAF SKSALEKLKA AGGEPVLLEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 0.866 121.266 120.400 0.000 0.000 2.663 2 K HA 0.346 4.666 4.320 0.000 0.000 0.267 2 K C -0.509 176.091 176.600 0.000 0.000 1.004 2 K CA -0.252 56.035 56.287 0.000 0.000 0.947 2 K CB 1.383 33.883 32.500 0.000 0.000 1.372 2 K HN 0.312 nan 8.250 nan 0.000 0.411 3 L N 0.955 122.178 121.223 0.000 0.000 2.549 3 L HA -0.071 4.269 4.340 0.000 0.000 0.230 3 L C 1.338 178.208 176.870 0.000 0.000 1.162 3 L CA 1.121 55.961 54.840 0.000 0.000 0.834 3 L CB -0.475 41.584 42.059 0.000 0.000 0.947 3 L HN 0.537 nan 8.230 nan 0.000 0.452 4 S N -2.100 113.600 115.700 0.000 0.000 2.526 4 S HA 0.143 4.613 4.470 0.000 0.000 0.247 4 S C 0.404 175.004 174.600 0.001 0.000 1.076 4 S CA -0.064 58.137 58.200 0.000 0.000 1.105 4 S CB 0.102 63.303 63.200 0.000 0.000 0.793 4 S HN 0.477 nan 8.310 nan 0.000 0.458 5 D N -0.922 119.479 120.400 0.001 0.000 2.440 5 D HA 0.048 4.688 4.640 0.000 0.000 0.481 5 D C 1.035 177.335 176.300 0.001 0.000 1.095 5 D CA -0.225 53.775 54.000 0.001 0.000 1.044 5 D CB -0.525 40.275 40.800 0.001 0.000 1.513 5 D HN 0.250 nan 8.370 nan 0.000 0.416 6 L N 2.218 123.441 121.223 0.001 0.000 1.910 6 L HA 0.075 4.415 4.340 0.000 0.000 0.221 6 L C 1.002 177.873 176.870 0.001 0.000 1.084 6 L CA 2.561 57.401 54.840 0.001 0.000 0.779 6 L CB -1.251 40.808 42.059 0.000 0.000 0.888 6 L HN 0.628 nan 8.230 nan 0.000 0.432 7 R N 0.239 120.740 120.500 0.001 0.000 3.472 7 R HA -0.160 4.180 4.340 0.000 0.000 0.618 7 R C -2.730 173.571 176.300 0.001 0.000 0.316 7 R CA 0.489 56.590 56.100 0.001 0.000 1.901 7 R CB -2.564 27.737 30.300 0.001 0.000 0.965 7 R HN 0.402 nan 8.270 nan 0.000 0.608 8 P HA 0.287 nan 4.420 nan 0.000 0.298 8 P C -1.451 175.850 177.300 0.001 0.000 1.341 8 P CA -0.947 62.153 63.100 0.001 0.000 0.988 8 P CB 1.439 33.140 31.700 0.001 0.000 1.265 9 N N 1.619 120.319 118.700 0.001 0.000 2.503 9 N HA 0.248 4.988 4.740 0.000 0.000 0.267 9 N C -1.882 173.630 175.510 0.002 0.000 1.214 9 N CA -1.159 51.892 53.050 0.002 0.000 0.959 9 N CB -1.463 37.025 38.487 0.002 0.000 1.142 9 N HN 0.247 nan 8.380 nan 0.000 0.455 10 P HA -0.268 nan 4.420 nan 0.000 0.260 10 P C 0.341 177.643 177.300 0.003 0.000 0.829 10 P CA 2.038 65.139 63.100 0.003 0.000 1.087 10 P CB -0.710 30.991 31.700 0.003 0.000 0.816 11 G N -1.514 107.287 108.800 0.002 0.000 2.351 11 G HA2 0.243 4.203 3.960 0.000 0.000 0.231 11 G HA3 0.243 4.203 3.960 0.000 0.000 0.231 11 G C 0.825 175.726 174.900 0.001 0.000 1.163 11 G CA 1.101 46.202 45.100 0.002 0.000 0.861 11 G HN 0.911 nan 8.290 nan 0.000 0.500 12 A N 1.626 124.447 122.820 0.001 0.000 2.080 12 A HA -0.225 4.095 4.320 0.000 0.000 0.205 12 A C 1.836 179.420 177.584 0.001 0.000 0.618 12 A CA 1.334 53.371 52.037 0.001 0.000 1.427 12 A CB -1.613 17.387 19.000 0.000 0.000 1.316 12 A HN 1.554 nan 8.150 nan 0.000 0.691 13 N N 0.603 119.304 118.700 0.002 0.000 2.520 13 N HA -0.089 4.651 4.740 0.000 0.000 0.185 13 N C 1.396 176.907 175.510 0.003 0.000 1.068 13 N CA 1.571 54.622 53.050 0.002 0.000 0.911 13 N CB -0.139 38.349 38.487 0.002 0.000 0.961 13 N HN 0.469 nan 8.380 nan 0.000 0.446 14 K N 1.531 121.933 120.400 0.003 0.000 2.444 14 K HA -0.228 4.092 4.320 0.000 0.000 0.200 14 K C 1.403 178.005 176.600 0.004 0.000 1.045 14 K CA 0.565 56.855 56.287 0.004 0.000 0.934 14 K CB -0.309 32.193 32.500 0.003 0.000 0.756 14 K HN 0.242 nan 8.250 nan 0.000 0.477 15 R N 1.673 122.175 120.500 0.002 0.000 2.327 15 R HA -0.274 4.066 4.340 0.000 0.000 0.206 15 R C -0.279 176.023 176.300 0.003 0.000 1.056 15 R CA 2.459 58.560 56.100 0.002 0.000 0.564 15 R CB -1.095 29.207 30.300 0.002 0.000 0.839 15 R HN 0.233 nan 8.270 nan 0.000 0.299 16 R N 1.716 122.220 120.500 0.006 0.000 1.848 16 R HA -0.188 4.152 4.340 0.000 0.000 0.201 16 R C -0.291 176.014 176.300 0.007 0.000 0.641 16 R CA 1.265 57.372 56.100 0.011 0.000 0.472 16 R CB -1.648 28.662 30.300 0.015 0.000 1.604 16 R HN 0.560 nan 8.270 nan 0.000 0.560 17 K N 1.644 122.046 120.400 0.004 0.000 2.180 17 K HA 0.198 4.518 4.320 0.000 0.000 0.251 17 K C 1.268 177.865 176.600 -0.005 0.000 1.014 17 K CA -0.518 55.766 56.287 -0.006 0.000 0.913 17 K CB 0.945 33.441 32.500 -0.006 0.000 1.008 17 K HN 0.258 nan 8.250 nan 0.000 0.490 18 R N 0.025 120.504 120.500 -0.035 0.000 2.650 18 R HA 0.505 4.845 4.340 0.000 0.000 0.232 18 R C -0.210 176.082 176.300 -0.014 0.000 1.247 18 R CA -0.568 55.495 56.100 -0.061 0.000 1.061 18 R CB 0.721 30.891 30.300 -0.216 0.000 1.279 18 R HN 0.351 nan 8.270 nan 0.000 0.549 19 V N -2.903 117.008 119.914 -0.005 0.000 3.276 19 V HA 0.365 4.485 4.120 0.000 0.000 0.288 19 V C -0.998 175.144 176.094 0.080 0.000 1.727 19 V CA -0.033 62.293 62.300 0.043 0.000 1.022 19 V CB 1.888 33.752 31.823 0.067 0.000 1.162 19 V HN 0.841 nan 8.190 nan 0.000 0.483 20 G N 0.571 109.409 108.800 0.063 0.000 4.299 20 G HA2 0.251 4.211 3.960 0.000 0.000 0.290 20 G HA3 0.251 4.211 3.960 0.000 0.000 0.290 20 G C 0.345 175.272 174.900 0.046 0.000 1.019 20 G CA 0.348 45.487 45.100 0.064 0.000 0.790 20 G HN 0.571 nan 8.290 nan 0.000 0.452 21 R N 0.769 121.297 120.500 0.047 0.000 2.277 21 R HA 0.264 4.604 4.340 0.000 0.000 0.199 21 R C 1.502 177.813 176.300 0.019 0.000 1.020 21 R CA 2.016 58.133 56.100 0.028 0.000 0.911 21 R CB -0.634 29.682 30.300 0.027 0.000 0.725 21 R HN 0.313 nan 8.270 nan 0.000 0.483 22 G N -1.031 107.777 108.800 0.013 0.000 2.644 22 G HA2 0.521 4.481 3.960 0.000 0.000 0.307 22 G HA3 0.521 4.481 3.960 0.000 0.000 0.307 22 G C -2.534 172.361 174.900 -0.008 0.000 1.250 22 G CA -1.330 43.771 45.100 0.003 0.000 0.996 22 G HN 0.316 nan 8.290 nan 0.000 0.489 23 P HA 0.145 nan 4.420 nan 0.000 0.273 23 P C 0.739 178.019 177.300 -0.034 0.000 1.258 23 P CA 1.000 64.089 63.100 -0.019 0.000 0.802 23 P CB 0.138 31.832 31.700 -0.010 0.000 1.040 24 G N 0.007 108.783 108.800 -0.040 0.000 2.247 24 G HA2 -0.068 3.892 3.960 0.000 0.000 0.265 24 G HA3 -0.068 3.892 3.960 0.000 0.000 0.265 24 G C 0.329 175.189 174.900 -0.066 0.000 0.861 24 G CA 0.641 45.713 45.100 -0.047 0.000 1.289 24 G HN 0.964 nan 8.290 nan 0.000 0.403 25 S N -0.851 114.780 115.700 -0.115 0.000 4.290 25 S HA 0.479 4.949 4.470 0.000 0.000 0.079 25 S C 1.816 176.193 174.600 -0.370 0.000 0.853 25 S CA 0.655 58.759 58.200 -0.160 0.000 0.917 25 S CB -0.446 62.699 63.200 -0.092 0.000 0.771 25 S HN 2.643 nan 8.310 nan 0.000 0.755 26 G N 2.762 111.362 108.800 -0.334 0.000 2.596 26 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 26 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 26 G C -0.069 174.592 174.900 -0.398 0.000 1.240 26 G CA 0.368 45.193 45.100 -0.458 0.000 0.985 26 G HN 1.675 nan 8.290 nan 0.000 0.555 27 H N 1.138 120.214 119.070 0.010 0.000 1.528 27 H HA 0.026 4.582 4.556 0.000 0.000 0.328 27 H C 1.200 176.532 175.328 0.008 0.000 0.728 27 H CA 1.524 57.578 56.048 0.009 0.000 1.137 27 H CB -1.798 27.967 29.762 0.006 0.000 1.410 27 H HN 1.274 nan 8.280 nan 0.000 0.300 28 G N 1.098 109.926 108.800 0.047 0.000 2.945 28 G HA2 0.175 4.135 3.960 0.000 0.000 0.156 28 G HA3 0.175 4.135 3.960 0.000 0.000 0.156 28 G C 1.105 176.024 174.900 0.031 0.000 1.375 28 G CA -0.114 45.000 45.100 0.024 0.000 1.039 28 G HN 0.382 nan 8.290 nan 0.000 0.586 29 K N -0.846 119.565 120.400 0.018 0.000 2.008 29 K HA -0.311 4.009 4.320 0.000 0.000 0.231 29 K C 2.382 178.980 176.600 -0.002 0.000 1.031 29 K CA 3.216 59.506 56.287 0.005 0.000 0.995 29 K CB -1.110 31.391 32.500 0.002 0.000 0.747 29 K HN 0.484 nan 8.250 nan 0.000 0.447 30 T N -1.166 113.388 114.554 0.001 0.000 2.915 30 T HA 0.113 4.463 4.350 0.000 0.000 0.269 30 T C 1.098 175.808 174.700 0.016 0.000 1.071 30 T CA 1.095 63.188 62.100 -0.010 0.000 1.132 30 T CB -0.413 68.457 68.868 0.003 0.000 0.878 30 T HN 0.640 nan 8.240 nan 0.000 0.479 31 A N 0.697 123.543 122.820 0.044 0.000 2.914 31 A HA -0.082 4.238 4.320 0.000 0.000 0.280 31 A C 1.053 178.669 177.584 0.054 0.000 1.447 31 A CA 1.528 53.601 52.037 0.060 0.000 0.759 31 A CB -2.790 16.230 19.000 0.034 0.000 1.034 31 A HN 1.350 nan 8.150 nan 0.000 0.529 32 T N -2.767 111.830 114.554 0.072 0.000 4.194 32 T HA -0.238 4.112 4.350 0.000 0.000 0.339 32 T C 0.717 175.440 174.700 0.039 0.000 0.757 32 T CA 2.409 64.545 62.100 0.060 0.000 1.931 32 T CB -1.123 67.766 68.868 0.035 0.000 1.886 32 T HN 1.075 nan 8.240 nan 0.000 0.878 33 R N -0.294 120.230 120.500 0.041 0.000 2.446 33 R HA 0.432 4.772 4.340 0.000 0.000 0.254 33 R C 1.415 177.746 176.300 0.051 0.000 0.918 33 R CA 0.340 56.458 56.100 0.031 0.000 1.069 33 R CB 0.779 31.086 30.300 0.012 0.000 1.194 33 R HN 0.695 nan 8.270 nan 0.000 0.534 34 G N 0.602 109.455 108.800 0.087 0.000 2.915 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.337 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.337 34 G C -0.158 174.848 174.900 0.176 0.000 1.477 34 G CA -0.033 45.166 45.100 0.164 0.000 0.916 34 G HN 0.428 nan 8.290 nan 0.000 0.550 35 H N 0.819 119.896 119.070 0.011 0.000 2.548 35 H HA 0.143 4.699 4.556 0.000 0.000 0.268 35 H C 2.062 177.395 175.328 0.009 0.000 0.975 35 H CA 1.084 57.138 56.048 0.009 0.000 1.195 35 H CB 0.002 29.769 29.762 0.008 0.000 1.397 35 H HN 0.594 nan 8.280 nan 0.000 0.572 36 K N -0.257 120.216 120.400 0.123 0.000 2.174 36 K HA -0.068 4.252 4.320 0.000 0.000 0.251 36 K C 1.108 177.734 176.600 0.044 0.000 1.040 36 K CA 0.899 57.228 56.287 0.070 0.000 0.777 36 K CB -0.064 32.468 32.500 0.053 0.000 1.039 36 K HN 0.414 nan 8.250 nan 0.000 0.541 37 G N -1.152 107.668 108.800 0.034 0.000 3.175 37 G HA2 0.032 3.992 3.960 0.000 0.000 0.153 37 G HA3 0.032 3.992 3.960 0.000 0.000 0.153 37 G C 0.364 175.275 174.900 0.018 0.000 1.216 37 G CA 0.373 45.486 45.100 0.023 0.000 0.943 37 G HN 0.734 nan 8.290 nan 0.000 0.611 38 Q N -0.655 119.155 119.800 0.016 0.000 2.346 38 Q HA -0.424 3.916 4.340 0.000 0.000 0.224 38 Q C 2.252 178.257 176.000 0.007 0.000 1.092 38 Q CA 3.095 58.904 55.803 0.010 0.000 0.982 38 Q CB -0.290 28.458 28.738 0.017 0.000 1.085 38 Q HN 0.530 nan 8.270 nan 0.000 0.492 39 K N -0.696 119.713 120.400 0.016 0.000 2.097 39 K HA -0.136 4.184 4.320 0.000 0.000 0.206 39 K C 2.131 178.735 176.600 0.007 0.000 1.049 39 K CA 1.536 57.830 56.287 0.013 0.000 0.933 39 K CB -0.124 32.389 32.500 0.021 0.000 0.717 39 K HN 0.459 nan 8.250 nan 0.000 0.442 40 S N 0.372 116.077 115.700 0.010 0.000 2.453 40 S HA 0.012 4.482 4.470 0.000 0.000 0.231 40 S C 0.740 175.336 174.600 -0.006 0.000 1.005 40 S CA -0.129 58.073 58.200 0.003 0.000 0.949 40 S CB -0.152 63.050 63.200 0.004 0.000 0.774 40 S HN 0.097 nan 8.310 nan 0.000 0.510 41 R N 1.707 122.203 120.500 -0.005 0.000 2.801 41 R HA 0.268 4.608 4.340 0.000 0.000 0.273 41 R C 1.832 178.125 176.300 -0.012 0.000 1.080 41 R CA 0.497 56.592 56.100 -0.010 0.000 1.197 41 R CB -0.282 30.013 30.300 -0.009 0.000 1.109 41 R HN 0.383 nan 8.270 nan 0.000 0.535 42 S N 0.758 116.450 115.700 -0.014 0.000 2.349 42 S HA -0.132 4.338 4.470 0.000 0.000 0.216 42 S C 2.071 176.661 174.600 -0.018 0.000 1.033 42 S CA 1.723 59.914 58.200 -0.015 0.000 1.021 42 S CB -0.833 62.358 63.200 -0.015 0.000 0.968 42 S HN 0.743 nan 8.310 nan 0.000 0.426 43 G N 0.884 109.672 108.800 -0.020 0.000 2.745 43 G HA2 0.072 4.032 3.960 0.000 0.000 0.225 43 G HA3 0.072 4.032 3.960 0.000 0.000 0.225 43 G C 1.237 176.119 174.900 -0.030 0.000 1.108 43 G CA 1.091 46.175 45.100 -0.027 0.000 0.749 43 G HN 1.605 nan 8.290 nan 0.000 0.625 44 G N -1.248 107.537 108.800 -0.025 0.000 2.681 44 G HA2 -0.088 3.872 3.960 0.000 0.000 0.220 44 G HA3 -0.088 3.872 3.960 0.000 0.000 0.220 44 G C -0.138 174.743 174.900 -0.032 0.000 1.353 44 G CA -0.309 44.777 45.100 -0.023 0.000 0.872 44 G HN 0.568 nan 8.290 nan 0.000 0.557 45 L N -0.150 121.055 121.223 -0.030 0.000 2.540 45 L HA 0.423 4.763 4.340 0.000 0.000 0.215 45 L C 2.074 178.883 176.870 -0.101 0.000 1.204 45 L CA 0.719 55.535 54.840 -0.040 0.000 0.841 45 L CB 0.725 42.780 42.059 -0.008 0.000 1.420 45 L HN 0.917 nan 8.230 nan 0.000 0.519 46 K N -0.235 120.061 120.400 -0.172 0.000 2.067 46 K HA -0.050 4.270 4.320 0.000 0.000 0.203 46 K C 0.806 177.260 176.600 -0.244 0.000 1.048 46 K CA 1.810 57.876 56.287 -0.368 0.000 0.954 46 K CB 0.146 32.065 32.500 -0.970 0.000 0.737 46 K HN 0.678 nan 8.250 nan 0.000 0.444 47 D N -2.649 117.684 120.400 -0.112 0.000 2.573 47 D HA 0.130 4.770 4.640 0.000 0.000 0.118 47 D C -1.940 174.368 176.300 0.013 0.000 1.480 47 D CA -0.250 53.730 54.000 -0.034 0.000 1.470 47 D CB 0.491 41.296 40.800 0.008 0.000 2.083 47 D HN 0.119 nan 8.370 nan 0.000 0.220 48 P HA 0.385 nan 4.420 nan 0.000 0.323 48 P C 0.245 177.615 177.300 0.117 0.000 1.588 48 P CA 0.008 63.186 63.100 0.130 0.000 1.400 48 P CB 0.786 32.581 31.700 0.158 0.000 1.638 49 R N 1.794 122.337 120.500 0.071 0.000 2.159 49 R HA -0.163 4.177 4.340 0.000 0.000 0.249 49 R C 1.295 177.637 176.300 0.070 0.000 1.136 49 R CA 1.712 57.845 56.100 0.055 0.000 0.951 49 R CB -0.485 29.838 30.300 0.037 0.000 0.876 49 R HN 0.341 nan 8.270 nan 0.000 0.440 50 R N -0.324 120.234 120.500 0.097 0.000 3.057 50 R HA 0.329 4.669 4.340 0.000 0.000 0.291 50 R C -1.280 175.152 176.300 0.220 0.000 1.394 50 R CA -0.312 55.855 56.100 0.110 0.000 1.630 50 R CB 0.295 30.645 30.300 0.083 0.000 1.268 50 R HN -0.008 nan 8.270 nan 0.000 0.621 51 F N 1.365 121.316 119.950 0.000 0.000 2.635 51 F HA 0.271 4.798 4.527 0.000 0.000 0.314 51 F C -0.773 175.028 175.800 0.001 0.000 1.119 51 F CA -0.914 57.086 58.000 0.001 0.000 1.000 51 F CB 1.903 40.903 39.000 0.000 0.000 1.278 51 F HN 0.349 nan 8.300 nan 0.000 0.446 52 E N 2.520 122.178 120.200 -0.904 0.000 3.361 52 E HA 0.641 4.991 4.350 0.000 0.000 0.379 52 E C 0.920 177.056 176.600 -0.773 0.000 0.442 52 E CA 0.209 56.231 56.400 -0.630 0.000 2.366 52 E CB -0.256 29.177 29.700 -0.445 0.000 2.164 52 E HN 0.554 nan 8.360 nan 0.000 0.446 53 G N -2.293 106.200 108.800 -0.512 0.000 2.833 53 G HA2 0.444 4.404 3.960 0.000 0.000 0.214 53 G HA3 0.444 4.404 3.960 0.000 0.000 0.214 53 G C 0.706 175.469 174.900 -0.230 0.000 1.075 53 G CA 0.092 45.023 45.100 -0.282 0.000 0.799 53 G HN 0.838 nan 8.290 nan 0.000 0.541 54 G N -0.414 108.207 108.800 -0.298 0.000 3.784 54 G HA2 -0.065 3.895 3.960 0.000 0.000 0.220 54 G HA3 -0.065 3.895 3.960 0.000 0.000 0.220 54 G C 0.396 175.222 174.900 -0.122 0.000 0.895 54 G CA 0.056 45.074 45.100 -0.136 0.000 0.939 54 G HN 0.450 nan 8.290 nan 0.000 0.708 55 R N 0.795 121.190 120.500 -0.175 0.000 2.783 55 R HA 0.511 4.851 4.340 0.000 0.000 0.276 55 R C 1.554 177.788 176.300 -0.110 0.000 1.223 55 R CA 0.495 56.521 56.100 -0.124 0.000 1.173 55 R CB 0.192 30.413 30.300 -0.132 0.000 1.157 55 R HN 0.021 nan 8.270 nan 0.000 0.600 56 S N -0.489 115.166 115.700 -0.075 0.000 2.363 56 S HA -0.115 4.355 4.470 0.000 0.000 0.218 56 S C 0.366 174.932 174.600 -0.058 0.000 1.035 56 S CA 1.803 59.972 58.200 -0.052 0.000 1.043 56 S CB -0.327 62.851 63.200 -0.037 0.000 0.986 56 S HN 0.811 nan 8.310 nan 0.000 0.423 57 T N -0.636 113.880 114.554 -0.064 0.000 3.200 57 T HA -0.053 4.297 4.350 0.000 0.000 0.398 57 T C 0.635 175.316 174.700 -0.033 0.000 1.001 57 T CA 0.852 62.919 62.100 -0.056 0.000 1.021 57 T CB -1.032 67.820 68.868 -0.027 0.000 1.423 57 T HN 0.407 nan 8.240 nan 0.000 0.424 58 T N 4.956 119.490 114.554 -0.032 0.000 2.649 58 T HA -0.144 4.206 4.350 0.000 0.000 0.268 58 T C 1.617 176.312 174.700 -0.010 0.000 1.036 58 T CA 1.812 63.900 62.100 -0.019 0.000 1.157 58 T CB -0.315 68.544 68.868 -0.015 0.000 0.861 58 T HN 0.657 nan 8.240 nan 0.000 0.445 59 L N -0.009 121.212 121.223 -0.004 0.000 2.606 59 L HA 0.238 4.578 4.340 0.000 0.000 0.148 59 L C 1.159 178.030 176.870 0.001 0.000 1.534 59 L CA 0.285 55.126 54.840 0.002 0.000 2.847 59 L CB -0.250 41.815 42.059 0.009 0.000 2.929 59 L HN 0.280 nan 8.230 nan 0.000 0.814 60 M N 1.203 120.806 119.600 0.005 0.000 2.110 60 M HA -0.239 4.241 4.480 0.000 0.000 0.195 60 M C -0.690 175.610 176.300 0.001 0.000 0.256 60 M CA 1.144 56.447 55.300 0.005 0.000 0.366 60 M CB -1.890 30.714 32.600 0.008 0.000 1.027 60 M HN 0.469 nan 8.290 nan 0.000 0.948 61 R N 0.824 121.324 120.500 0.000 0.000 2.797 61 R HA 0.502 4.842 4.340 0.000 0.000 0.274 61 R C -0.426 175.874 176.300 -0.000 0.000 1.652 61 R CA -0.825 55.274 56.100 -0.002 0.000 1.175 61 R CB 1.365 31.662 30.300 -0.005 0.000 1.283 61 R HN 0.414 nan 8.270 nan 0.000 0.513 62 L N 3.508 124.731 121.223 0.001 0.000 1.997 62 L HA -0.060 4.280 4.340 0.000 0.000 0.543 62 L C -2.852 174.019 176.870 0.002 0.000 1.001 62 L CA -0.136 54.705 54.840 0.001 0.000 1.210 62 L CB 0.004 42.063 42.059 0.001 0.000 1.886 62 L HN 0.653 nan 8.230 nan 0.000 0.996 63 P HA 0.414 nan 4.420 nan 0.000 0.178 63 P C -0.575 176.726 177.300 0.003 0.000 1.854 63 P CA -0.481 62.621 63.100 0.003 0.000 1.384 63 P CB 0.902 32.605 31.700 0.004 0.000 1.533 64 K N 1.376 121.778 120.400 0.003 0.000 2.811 64 K HA 0.245 4.565 4.320 0.000 0.000 0.217 64 K C 0.693 177.295 176.600 0.004 0.000 1.115 64 K CA -0.178 56.111 56.287 0.003 0.000 1.179 64 K CB 0.254 32.756 32.500 0.003 0.000 0.994 64 K HN 0.137 nan 8.250 nan 0.000 0.464 65 R N 0.081 120.583 120.500 0.004 0.000 2.694 65 R HA 0.133 4.473 4.340 0.000 0.000 0.334 65 R C 0.302 176.605 176.300 0.004 0.000 1.143 65 R CA -0.311 55.791 56.100 0.004 0.000 1.073 65 R CB 0.712 31.015 30.300 0.004 0.000 1.366 65 R HN 0.271 nan 8.270 nan 0.000 0.577 66 G N 1.050 109.852 108.800 0.004 0.000 2.583 66 G HA2 0.064 4.024 3.960 0.000 0.000 0.230 66 G HA3 0.064 4.024 3.960 0.000 0.000 0.230 66 G C 0.167 175.070 174.900 0.004 0.000 1.249 66 G CA 0.259 45.361 45.100 0.003 0.000 0.857 66 G HN 0.437 nan 8.290 nan 0.000 0.569 67 M N 0.415 120.017 119.600 0.003 0.000 3.919 67 M HA -0.080 4.400 4.480 0.000 0.000 0.164 67 M C 0.238 176.540 176.300 0.003 0.000 1.487 67 M CA -0.061 55.240 55.300 0.003 0.000 1.058 67 M CB -1.042 31.561 32.600 0.004 0.000 1.424 67 M HN 0.523 nan 8.290 nan 0.000 0.323 68 Q N 1.171 120.972 119.800 0.002 0.000 2.219 68 Q HA 0.564 4.904 4.340 0.000 0.000 0.209 68 Q C 0.919 176.919 176.000 0.000 0.000 0.854 68 Q CA 0.732 56.535 55.803 0.001 0.000 0.960 68 Q CB 0.960 29.699 28.738 0.002 0.000 1.116 68 Q HN 1.227 nan 8.270 nan 0.000 0.500 69 G N 2.051 110.851 108.800 0.000 0.000 3.000 69 G HA2 -0.248 3.712 3.960 0.000 0.000 0.686 69 G HA3 -0.248 3.712 3.960 0.000 0.000 0.686 69 G C -0.473 174.427 174.900 -0.001 0.000 1.114 69 G CA -0.363 44.736 45.100 -0.001 0.000 0.902 69 G HN 0.198 nan 8.290 nan 0.000 0.564 70 Q N -0.236 119.563 119.800 -0.001 0.000 2.700 70 Q HA 0.470 4.810 4.340 0.000 0.000 0.191 70 Q C 1.990 177.988 176.000 -0.002 0.000 1.134 70 Q CA 0.267 56.069 55.803 -0.001 0.000 1.193 70 Q CB 0.434 29.172 28.738 -0.001 0.000 1.250 70 Q HN 1.246 nan 8.270 nan 0.000 0.670 71 V N 0.513 120.426 119.914 -0.002 0.000 2.427 71 V HA -0.121 3.999 4.120 0.000 0.000 0.248 71 V C -1.050 175.042 176.094 -0.004 0.000 1.051 71 V CA 1.249 63.547 62.300 -0.003 0.000 1.048 71 V CB -1.117 30.705 31.823 -0.002 0.000 0.666 71 V HN 0.729 nan 8.190 nan 0.000 0.456 72 P HA 0.146 nan 4.420 nan 0.000 0.216 72 P C 0.797 178.093 177.300 -0.006 0.000 1.150 72 P CA 1.687 64.784 63.100 -0.005 0.000 0.843 72 P CB -0.277 31.421 31.700 -0.004 0.000 0.787 73 G N -0.913 107.884 108.800 -0.005 0.000 2.250 73 G HA2 -0.092 3.868 3.960 0.000 0.000 0.196 73 G HA3 -0.092 3.868 3.960 0.000 0.000 0.196 73 G C -1.369 173.527 174.900 -0.007 0.000 1.308 73 G CA -0.437 44.659 45.100 -0.007 0.000 1.207 73 G HN 0.233 nan 8.290 nan 0.000 0.505 74 E N 1.788 121.982 120.200 -0.009 0.000 1.996 74 E HA 0.435 4.785 4.350 0.000 0.000 0.280 74 E C 1.113 177.706 176.600 -0.012 0.000 1.092 74 E CA -0.766 55.628 56.400 -0.011 0.000 0.862 74 E CB -0.009 29.683 29.700 -0.013 0.000 1.066 74 E HN 0.604 nan 8.360 nan 0.000 0.396 75 I N 2.925 123.489 120.570 -0.010 0.000 2.662 75 I HA 0.059 4.229 4.170 0.000 0.000 0.285 75 I C 0.394 176.502 176.117 -0.015 0.000 1.161 75 I CA 0.207 61.501 61.300 -0.010 0.000 1.415 75 I CB -0.244 37.752 38.000 -0.006 0.000 1.385 75 I HN 0.559 nan 8.210 nan 0.000 0.552 76 K N 8.541 128.930 120.400 -0.018 0.000 2.349 76 K HA 0.325 4.645 4.320 0.000 0.000 0.289 76 K C -0.252 176.332 176.600 -0.027 0.000 1.064 76 K CA -0.475 55.797 56.287 -0.026 0.000 0.947 76 K CB 0.675 33.157 32.500 -0.030 0.000 1.007 76 K HN 0.859 nan 8.250 nan 0.000 0.478 77 R N 3.664 124.143 120.500 -0.036 0.000 2.771 77 R HA 0.519 4.859 4.340 0.000 0.000 0.274 77 R C -2.575 173.678 176.300 -0.079 0.000 0.987 77 R CA -1.883 54.191 56.100 -0.042 0.000 0.908 77 R CB 0.477 30.761 30.300 -0.028 0.000 1.213 77 R HN 0.409 nan 8.270 nan 0.000 0.468 78 P HA -0.004 nan 4.420 nan 0.000 0.265 78 P C -1.090 176.009 177.300 -0.335 0.000 1.187 78 P CA -0.030 62.942 63.100 -0.212 0.000 0.766 78 P CB 0.560 32.105 31.700 -0.259 0.000 0.820 79 R N 1.528 121.827 120.500 -0.335 0.000 2.532 79 R HA 0.557 4.897 4.340 0.000 0.000 0.295 79 R C -1.025 175.016 176.300 -0.432 0.000 0.968 79 R CA -0.872 55.051 56.100 -0.295 0.000 0.916 79 R CB 0.678 30.903 30.300 -0.126 0.000 1.124 79 R HN 0.274 nan 8.270 nan 0.000 0.463 80 Y N 1.170 121.446 120.300 -0.040 0.000 2.402 80 Y HA 0.208 4.758 4.550 0.000 0.000 0.332 80 Y C -0.010 175.868 175.900 -0.037 0.000 0.960 80 Y CA -0.741 57.325 58.100 -0.055 0.000 1.228 80 Y CB 1.671 40.103 38.460 -0.047 0.000 1.120 80 Y HN 0.427 nan 8.280 nan 0.000 0.491 81 Q N 2.648 122.513 119.800 0.108 0.000 2.322 81 Q HA 0.365 4.705 4.340 0.000 0.000 0.256 81 Q C 0.290 176.331 176.000 0.068 0.000 0.960 81 Q CA -0.340 55.503 55.803 0.066 0.000 0.934 81 Q CB 1.576 30.337 28.738 0.039 0.000 1.200 81 Q HN 0.972 nan 8.270 nan 0.000 0.435 82 G N 1.046 109.879 108.800 0.055 0.000 2.616 82 G HA2 0.437 4.397 3.960 0.000 0.000 0.268 82 G HA3 0.437 4.397 3.960 0.000 0.000 0.268 82 G C -0.979 173.943 174.900 0.038 0.000 1.213 82 G CA -0.290 44.833 45.100 0.038 0.000 0.926 82 G HN 0.495 nan 8.290 nan 0.000 0.523 83 V N 0.486 120.421 119.914 0.036 0.000 2.812 83 V HA 0.234 4.354 4.120 0.000 0.000 0.280 83 V C -0.536 175.589 176.094 0.051 0.000 1.324 83 V CA -0.997 61.331 62.300 0.047 0.000 0.933 83 V CB 0.521 32.380 31.823 0.059 0.000 1.091 83 V HN 0.929 nan 8.190 nan 0.000 0.455 84 N N 5.162 123.892 118.700 0.050 0.000 2.453 84 N HA 0.320 5.060 4.740 0.000 0.000 0.253 84 N C 1.205 176.751 175.510 0.059 0.000 1.252 84 N CA 0.220 53.300 53.050 0.049 0.000 0.917 84 N CB 1.114 39.626 38.487 0.041 0.000 1.117 84 N HN 0.823 nan 8.380 nan 0.000 0.442 85 L N 0.091 121.345 121.223 0.052 0.000 2.509 85 L HA 0.125 4.465 4.340 0.000 0.000 0.222 85 L C 2.126 179.019 176.870 0.038 0.000 1.123 85 L CA 0.347 55.214 54.840 0.045 0.000 0.856 85 L CB -0.318 41.762 42.059 0.035 0.000 0.985 85 L HN 0.553 nan 8.230 nan 0.000 0.456 86 K N 1.809 122.233 120.400 0.040 0.000 2.103 86 K HA -0.214 4.106 4.320 0.000 0.000 0.207 86 K C 1.388 178.020 176.600 0.053 0.000 1.048 86 K CA 2.235 58.544 56.287 0.036 0.000 0.930 86 K CB -0.354 32.165 32.500 0.033 0.000 0.716 86 K HN 0.593 nan 8.250 nan 0.000 0.444 87 D N 0.375 120.819 120.400 0.073 0.000 2.346 87 D HA -0.091 4.549 4.640 0.000 0.000 0.206 87 D C 1.987 178.398 176.300 0.185 0.000 1.001 87 D CA 0.180 54.244 54.000 0.107 0.000 0.871 87 D CB -0.053 40.801 40.800 0.091 0.000 0.943 87 D HN 0.239 nan 8.370 nan 0.000 0.518 88 L N 1.444 122.754 121.223 0.143 0.000 2.156 88 L HA 0.163 4.503 4.340 0.000 0.000 0.208 88 L C 1.194 178.030 176.870 -0.057 0.000 1.095 88 L CA 0.820 55.743 54.840 0.138 0.000 0.770 88 L CB -0.553 41.535 42.059 0.047 0.000 0.914 88 L HN -0.009 nan 8.230 nan 0.000 0.439 89 A N 0.339 123.144 122.820 -0.025 0.000 3.004 89 A HA 0.390 4.710 4.320 0.000 0.000 0.286 89 A C 1.175 178.772 177.584 0.022 0.000 1.632 89 A CA -0.055 51.941 52.037 -0.069 0.000 1.339 89 A CB -0.740 18.236 19.000 -0.040 0.000 1.136 89 A HN 0.638 nan 8.150 nan 0.000 0.577 90 R N 0.192 120.752 120.500 0.100 0.000 2.725 90 R HA 0.251 4.591 4.340 0.000 0.000 0.207 90 R C -0.446 176.015 176.300 0.268 0.000 0.924 90 R CA -0.006 56.216 56.100 0.204 0.000 1.098 90 R CB 0.226 30.687 30.300 0.268 0.000 1.602 90 R HN 0.538 nan 8.270 nan 0.000 0.615 91 F N 1.369 121.326 119.950 0.013 0.000 2.522 91 F HA 0.762 5.289 4.527 0.000 0.000 0.324 91 F C -0.812 174.995 175.800 0.013 0.000 1.077 91 F CA -1.639 56.368 58.000 0.012 0.000 0.944 91 F CB 1.442 40.450 39.000 0.013 0.000 1.175 91 F HN -0.107 nan 8.300 nan 0.000 0.468 92 E N 0.696 120.880 120.200 -0.026 0.000 2.356 92 E HA 0.664 5.014 4.350 0.000 0.000 0.275 92 E C -0.219 176.352 176.600 -0.048 0.000 0.904 92 E CA -0.811 55.515 56.400 -0.124 0.000 0.757 92 E CB 2.451 32.096 29.700 -0.092 0.000 1.232 92 E HN 1.018 nan 8.360 nan 0.000 0.442 93 G N 1.805 110.561 108.800 -0.073 0.000 1.927 93 G HA2 -0.080 3.880 3.960 0.000 0.000 0.076 93 G HA3 -0.080 3.880 3.960 0.000 0.000 0.076 93 G C -1.022 173.853 174.900 -0.041 0.000 0.850 93 G CA -0.332 44.749 45.100 -0.030 0.000 1.089 93 G HN 0.435 nan 8.290 nan 0.000 0.317 94 E N 1.063 121.249 120.200 -0.023 0.000 2.923 94 E HA 0.459 4.809 4.350 0.000 0.000 0.266 94 E C 0.005 176.607 176.600 0.003 0.000 1.157 94 E CA -0.532 55.859 56.400 -0.015 0.000 0.795 94 E CB 1.253 30.954 29.700 0.002 0.000 1.454 94 E HN 0.820 nan 8.360 nan 0.000 0.386 95 V N 1.423 121.320 119.914 -0.029 0.000 2.763 95 V HA 0.565 4.685 4.120 0.000 0.000 0.306 95 V C 0.106 176.230 176.094 0.051 0.000 1.059 95 V CA 0.671 62.988 62.300 0.029 0.000 1.138 95 V CB 0.898 32.693 31.823 -0.047 0.000 0.940 95 V HN 0.608 nan 8.190 nan 0.000 0.489 96 T N 1.981 116.583 114.554 0.080 0.000 2.762 96 T HA 0.700 5.050 4.350 0.000 0.000 0.301 96 T C -3.043 171.697 174.700 0.067 0.000 1.299 96 T CA -1.724 60.405 62.100 0.049 0.000 1.005 96 T CB 1.731 70.617 68.868 0.031 0.000 1.377 96 T HN 0.548 nan 8.240 nan 0.000 0.504 97 P HA 0.202 nan 4.420 nan 0.000 0.285 97 P C 0.471 177.822 177.300 0.085 0.000 1.282 97 P CA 0.851 64.000 63.100 0.081 0.000 0.778 97 P CB 0.059 31.822 31.700 0.105 0.000 1.222 98 E N -2.400 117.857 120.200 0.095 0.000 5.009 98 E HA -0.324 4.026 4.350 0.000 0.000 0.199 98 E C 0.948 177.585 176.600 0.062 0.000 1.000 98 E CA 2.014 58.462 56.400 0.080 0.000 1.578 98 E CB -2.399 27.349 29.700 0.081 0.000 1.777 98 E HN 0.246 nan 8.360 nan 0.000 0.356 99 L N -0.543 120.723 121.223 0.072 0.000 2.307 99 L HA 0.244 4.584 4.340 0.000 0.000 0.211 99 L C 1.953 178.865 176.870 0.071 0.000 1.099 99 L CA 1.270 56.154 54.840 0.072 0.000 0.816 99 L CB -0.024 42.098 42.059 0.104 0.000 0.952 99 L HN 0.354 nan 8.230 nan 0.000 0.455 100 L N -1.608 119.672 121.223 0.094 0.000 2.162 100 L HA -0.015 4.325 4.340 0.000 0.000 0.205 100 L C 2.491 179.387 176.870 0.044 0.000 1.086 100 L CA 1.180 56.077 54.840 0.095 0.000 0.778 100 L CB -0.679 41.456 42.059 0.127 0.000 0.928 100 L HN 0.199 nan 8.230 nan 0.000 0.446 101 V N 0.128 120.071 119.914 0.049 0.000 2.283 101 V HA -0.094 4.026 4.120 0.000 0.000 0.243 101 V C 1.948 178.049 176.094 0.012 0.000 1.039 101 V CA 0.838 63.159 62.300 0.034 0.000 1.016 101 V CB -0.219 31.634 31.823 0.050 0.000 0.650 101 V HN 0.314 nan 8.190 nan 0.000 0.449 102 R N 0.149 120.657 120.500 0.013 0.000 4.559 102 R HA 0.309 4.649 4.340 0.000 0.000 0.177 102 R C 0.027 176.308 176.300 -0.031 0.000 1.875 102 R CA 0.847 56.945 56.100 -0.003 0.000 1.509 102 R CB -0.398 29.907 30.300 0.008 0.000 1.395 102 R HN 0.625 nan 8.270 nan 0.000 0.830 103 A N -0.629 122.162 122.820 -0.047 0.000 1.950 103 A HA 0.280 4.600 4.320 0.000 0.000 0.132 103 A C 0.780 178.315 177.584 -0.081 0.000 1.544 103 A CA 0.330 52.307 52.037 -0.099 0.000 2.723 103 A CB -0.388 18.510 19.000 -0.169 0.000 2.842 103 A HN 0.340 nan 8.150 nan 0.000 1.249 104 G N -0.714 108.042 108.800 -0.073 0.000 3.581 104 G HA2 0.526 4.486 3.960 0.000 0.000 0.248 104 G HA3 0.526 4.486 3.960 0.000 0.000 0.248 104 G C -0.202 174.691 174.900 -0.012 0.000 1.037 104 G CA 0.504 45.578 45.100 -0.044 0.000 0.902 104 G HN 0.394 nan 8.290 nan 0.000 0.512 105 L N -2.348 118.877 121.223 0.003 0.000 2.309 105 L HA 0.749 5.089 4.340 0.000 0.000 0.240 105 L C 0.923 177.810 176.870 0.029 0.000 1.136 105 L CA -0.656 54.197 54.840 0.021 0.000 0.985 105 L CB 0.752 42.834 42.059 0.037 0.000 1.572 105 L HN -0.047 nan 8.230 nan 0.000 0.426 106 L N -1.196 120.048 121.223 0.035 0.000 3.153 106 L HA -0.327 4.013 4.340 0.000 0.000 0.369 106 L C 0.119 177.007 176.870 0.030 0.000 3.110 106 L CA 2.028 56.891 54.840 0.039 0.000 2.423 106 L CB -1.232 40.859 42.059 0.054 0.000 2.474 106 L HN 0.809 nan 8.230 nan 0.000 0.797 107 K N -0.053 120.362 120.400 0.025 0.000 4.361 107 K HA -0.250 4.070 4.320 0.000 0.000 0.294 107 K C 0.485 177.097 176.600 0.019 0.000 0.970 107 K CA 0.953 57.250 56.287 0.016 0.000 0.913 107 K CB -1.719 30.786 32.500 0.009 0.000 1.583 107 K HN 0.641 nan 8.250 nan 0.000 0.438 108 K N -1.503 118.915 120.400 0.030 0.000 2.748 108 K HA -0.262 4.058 4.320 0.000 0.000 0.235 108 K C 1.122 177.738 176.600 0.026 0.000 0.910 108 K CA 1.350 57.658 56.287 0.034 0.000 0.689 108 K CB -1.034 31.467 32.500 0.001 0.000 1.234 108 K HN 0.780 nan 8.250 nan 0.000 0.479 109 G N 0.380 109.198 108.800 0.030 0.000 3.424 109 G HA2 0.020 3.980 3.960 0.000 0.000 0.263 109 G HA3 0.020 3.980 3.960 0.000 0.000 0.263 109 G C 0.027 174.959 174.900 0.052 0.000 1.310 109 G CA -0.310 44.799 45.100 0.014 0.000 1.089 109 G HN 0.275 nan 8.290 nan 0.000 0.534 110 Y N -0.382 119.851 120.300 -0.112 0.000 3.292 110 Y HA -0.342 4.208 4.550 0.000 0.000 0.367 110 Y C 1.087 176.815 175.900 -0.287 0.000 1.096 110 Y CA 0.874 58.865 58.100 -0.182 0.000 1.274 110 Y CB -0.153 38.185 38.460 -0.202 0.000 0.992 110 Y HN 0.567 nan 8.280 nan 0.000 0.583 111 R N -0.418 119.647 120.500 -0.724 0.000 2.176 111 R HA -0.107 4.233 4.340 0.000 0.000 0.280 111 R C -0.500 175.651 176.300 -0.248 0.000 1.067 111 R CA 0.894 56.460 56.100 -0.890 0.000 1.019 111 R CB -1.045 28.841 30.300 -0.689 0.000 2.754 111 R HN 0.568 nan 8.270 nan 0.000 0.519 112 L N 2.509 123.705 121.223 -0.044 0.000 2.276 112 L HA 0.415 4.755 4.340 0.000 0.000 0.286 112 L C -0.158 176.764 176.870 0.086 0.000 1.061 112 L CA -0.099 54.811 54.840 0.116 0.000 0.807 112 L CB 1.370 43.532 42.059 0.172 0.000 1.177 112 L HN 0.647 nan 8.230 nan 0.000 0.429 113 K N 7.356 127.773 120.400 0.028 0.000 2.484 113 K HA 0.290 4.610 4.320 0.000 0.000 0.226 113 K C -0.156 176.393 176.600 -0.085 0.000 1.031 113 K CA -0.595 55.644 56.287 -0.080 0.000 1.026 113 K CB 0.631 33.088 32.500 -0.071 0.000 1.412 113 K HN 0.825 nan 8.250 nan 0.000 0.492 114 I N 6.763 127.243 120.570 -0.151 0.000 2.680 114 I HA -0.052 4.118 4.170 0.000 0.000 0.286 114 I C -0.660 175.479 176.117 0.037 0.000 1.144 114 I CA -0.225 61.058 61.300 -0.029 0.000 1.370 114 I CB -0.012 38.005 38.000 0.028 0.000 1.420 114 I HN 0.574 nan 8.210 nan 0.000 0.540 115 L N 7.368 128.616 121.223 0.042 0.000 2.816 115 L HA 0.978 5.318 4.340 0.000 0.000 0.245 115 L C 0.278 177.179 176.870 0.052 0.000 1.687 115 L CA 0.171 55.042 54.840 0.052 0.000 1.762 115 L CB -0.307 41.764 42.059 0.019 0.000 2.007 115 L HN 0.777 nan 8.230 nan 0.000 0.558 116 G N 0.178 109.001 108.800 0.038 0.000 2.829 116 G HA2 0.050 4.010 3.960 0.000 0.000 0.628 116 G HA3 0.050 4.010 3.960 0.000 0.000 0.628 116 G C -0.643 174.277 174.900 0.032 0.000 1.412 116 G CA 0.253 45.374 45.100 0.034 0.000 0.864 116 G HN 1.261 nan 8.290 nan 0.000 0.544 117 E N -0.655 119.561 120.200 0.026 0.000 2.390 117 E HA 0.821 5.171 4.350 0.000 0.000 0.249 117 E C 0.565 177.177 176.600 0.020 0.000 0.981 117 E CA -0.487 55.925 56.400 0.020 0.000 0.860 117 E CB 0.717 30.426 29.700 0.015 0.000 1.278 117 E HN 2.519 nan 8.360 nan 0.000 0.416 118 G N 0.368 109.177 108.800 0.015 0.000 3.444 118 G HA2 -0.034 3.926 3.960 0.000 0.000 0.685 118 G HA3 -0.034 3.926 3.960 0.000 0.000 0.685 118 G C -0.883 174.021 174.900 0.008 0.000 1.145 118 G CA -0.758 44.351 45.100 0.013 0.000 0.973 118 G HN 0.459 nan 8.290 nan 0.000 0.525 119 E N 0.031 120.233 120.200 0.003 0.000 3.056 119 E HA 0.223 4.573 4.350 0.000 0.000 0.264 119 E C 1.148 177.743 176.600 -0.007 0.000 0.899 119 E CA 1.363 57.761 56.400 -0.003 0.000 0.966 119 E CB 0.547 30.244 29.700 -0.004 0.000 0.913 119 E HN 1.330 nan 8.360 nan 0.000 0.522 120 A N 4.047 126.859 122.820 -0.014 0.000 2.302 120 A HA 0.365 4.685 4.320 0.000 0.000 0.285 120 A C -0.011 177.555 177.584 -0.030 0.000 1.105 120 A CA -0.427 51.596 52.037 -0.022 0.000 0.816 120 A CB 0.615 19.599 19.000 -0.026 0.000 1.067 120 A HN 0.287 nan 8.150 nan 0.000 0.489 121 K N 2.188 122.563 120.400 -0.042 0.000 2.235 121 K HA 0.429 4.749 4.320 0.000 0.000 0.266 121 K C -2.632 173.937 176.600 -0.051 0.000 0.980 121 K CA -2.435 53.824 56.287 -0.046 0.000 0.849 121 K CB 1.212 33.678 32.500 -0.058 0.000 1.098 121 K HN 0.407 nan 8.250 nan 0.000 0.445 122 P HA -0.063 nan 4.420 nan 0.000 0.247 122 P C -0.942 176.329 177.300 -0.049 0.000 1.147 122 P CA 0.014 63.088 63.100 -0.043 0.000 0.964 122 P CB -0.101 31.578 31.700 -0.035 0.000 0.944 123 L N 0.246 121.436 121.223 -0.055 0.000 2.775 123 L HA 0.590 4.930 4.340 0.000 0.000 0.263 123 L C -0.973 175.868 176.870 -0.050 0.000 1.017 123 L CA -1.302 53.503 54.840 -0.057 0.000 0.891 123 L CB 1.486 43.496 42.059 -0.082 0.000 1.482 123 L HN -0.123 nan 8.230 nan 0.000 0.410 124 K N 0.763 121.139 120.400 -0.040 0.000 2.312 124 K HA 0.640 4.960 4.320 0.000 0.000 0.287 124 K C -1.173 175.423 176.600 -0.006 0.000 1.062 124 K CA -0.444 55.830 56.287 -0.022 0.000 0.934 124 K CB 1.321 33.813 32.500 -0.014 0.000 1.027 124 K HN 0.650 nan 8.250 nan 0.000 0.478 125 V N 6.625 126.559 119.914 0.032 0.000 2.327 125 V HA 0.239 4.359 4.120 0.000 0.000 0.272 125 V C -0.651 175.544 176.094 0.170 0.000 1.019 125 V CA -0.729 61.621 62.300 0.084 0.000 0.814 125 V CB 1.232 33.122 31.823 0.112 0.000 1.040 125 V HN 0.515 nan 8.190 nan 0.000 0.440 126 V N 6.346 126.314 119.914 0.089 0.000 2.963 126 V HA 0.756 4.876 4.120 0.000 0.000 0.306 126 V C 0.883 176.965 176.094 -0.020 0.000 1.077 126 V CA 1.046 63.383 62.300 0.061 0.000 1.124 126 V CB 1.021 32.839 31.823 -0.009 0.000 0.987 126 V HN 1.198 nan 8.190 nan 0.000 0.487 127 A N 2.134 124.865 122.820 -0.149 0.000 2.791 127 A HA 0.643 4.963 4.320 0.000 0.000 0.309 127 A C 0.236 177.521 177.584 -0.498 0.000 1.200 127 A CA -0.289 51.519 52.037 -0.382 0.000 0.635 127 A CB 0.863 19.376 19.000 -0.812 0.000 1.393 127 A HN 0.794 nan 8.150 nan 0.000 0.557 128 H N -1.072 117.806 119.070 -0.320 0.000 3.266 128 H HA 0.594 5.150 4.556 0.000 0.000 0.246 128 H C 0.301 175.495 175.328 -0.223 0.000 0.998 128 H CA 1.060 57.004 56.048 -0.173 0.000 1.152 128 H CB 1.335 31.064 29.762 -0.054 0.000 1.466 128 H HN 1.062 nan 8.280 nan 0.000 0.481 129 A N 0.575 123.192 122.820 -0.339 0.000 2.599 129 A HA 0.527 4.847 4.320 0.000 0.000 0.294 129 A C -2.041 175.194 177.584 -0.583 0.000 1.055 129 A CA -0.556 51.258 52.037 -0.371 0.000 0.683 129 A CB 0.907 19.664 19.000 -0.405 0.000 1.278 129 A HN 0.028 nan 8.150 nan 0.000 0.412 130 F N 0.594 120.501 119.950 -0.072 0.000 2.556 130 F HA 0.612 5.139 4.527 0.000 0.000 0.314 130 F C 0.844 176.608 175.800 -0.060 0.000 1.106 130 F CA -0.466 57.503 58.000 -0.052 0.000 0.911 130 F CB 2.524 41.500 39.000 -0.040 0.000 1.190 130 F HN 0.511 nan 8.300 nan 0.000 0.448 131 S N 3.195 118.975 115.700 0.133 0.000 2.465 131 S HA 0.074 4.544 4.470 0.000 0.000 0.280 131 S C 1.417 176.058 174.600 0.068 0.000 1.232 131 S CA -0.429 57.807 58.200 0.060 0.000 1.066 131 S CB 0.396 63.621 63.200 0.041 0.000 0.929 131 S HN 0.823 nan 8.310 nan 0.000 0.494 132 K N 3.907 124.332 120.400 0.042 0.000 2.097 132 K HA -0.183 4.137 4.320 0.000 0.000 0.214 132 K C 2.147 178.755 176.600 0.013 0.000 1.052 132 K CA 2.115 58.416 56.287 0.023 0.000 0.932 132 K CB -0.640 31.865 32.500 0.008 0.000 0.716 132 K HN 0.638 nan 8.250 nan 0.000 0.455 133 S N -0.719 114.989 115.700 0.014 0.000 2.383 133 S HA -0.141 4.329 4.470 0.000 0.000 0.229 133 S C 1.758 176.365 174.600 0.011 0.000 1.030 133 S CA 1.415 59.620 58.200 0.009 0.000 1.002 133 S CB -0.244 62.962 63.200 0.010 0.000 0.829 133 S HN 0.537 nan 8.310 nan 0.000 0.467 134 A N 0.685 123.522 122.820 0.029 0.000 2.132 134 A HA 0.303 4.623 4.320 0.000 0.000 0.213 134 A C 1.918 179.513 177.584 0.018 0.000 1.154 134 A CA 0.316 52.374 52.037 0.036 0.000 0.753 134 A CB -0.355 18.686 19.000 0.069 0.000 0.826 134 A HN 0.528 nan 8.150 nan 0.000 0.469 135 L N -0.365 120.862 121.223 0.006 0.000 2.291 135 L HA -0.007 4.333 4.340 0.000 0.000 0.214 135 L C 1.663 178.475 176.870 -0.096 0.000 1.120 135 L CA 1.942 56.729 54.840 -0.088 0.000 0.799 135 L CB -0.608 41.410 42.059 -0.069 0.000 0.925 135 L HN 0.346 nan 8.230 nan 0.000 0.446 136 E N -0.139 120.031 120.200 -0.050 0.000 2.299 136 E HA -0.087 4.263 4.350 0.000 0.000 0.193 136 E C 2.079 178.653 176.600 -0.043 0.000 0.998 136 E CA 0.634 57.007 56.400 -0.046 0.000 0.851 136 E CB 0.184 29.867 29.700 -0.028 0.000 0.795 136 E HN 0.338 nan 8.360 nan 0.000 0.492 137 K N -0.235 120.144 120.400 -0.035 0.000 2.167 137 K HA -0.043 4.277 4.320 0.000 0.000 0.203 137 K C 1.509 178.084 176.600 -0.041 0.000 1.052 137 K CA 0.864 57.134 56.287 -0.029 0.000 0.956 137 K CB 0.093 32.585 32.500 -0.014 0.000 0.735 137 K HN 0.126 nan 8.250 nan 0.000 0.451 138 L N -0.852 120.335 121.223 -0.060 0.000 2.509 138 L HA 0.176 4.516 4.340 0.000 0.000 0.222 138 L C 1.227 178.043 176.870 -0.090 0.000 1.123 138 L CA 1.127 55.924 54.840 -0.073 0.000 0.856 138 L CB -0.429 41.579 42.059 -0.085 0.000 0.985 138 L HN -0.216 nan 8.230 nan 0.000 0.456 139 K N 1.256 121.598 120.400 -0.097 0.000 2.836 139 K HA 0.448 4.768 4.320 0.000 0.000 0.236 139 K C 0.205 176.765 176.600 -0.065 0.000 1.015 139 K CA 0.491 56.722 56.287 -0.094 0.000 1.194 139 K CB -0.248 32.193 32.500 -0.098 0.000 1.002 139 K HN 0.469 nan 8.250 nan 0.000 0.479 140 A N -0.158 122.627 122.820 -0.057 0.000 3.241 140 A HA 0.561 4.881 4.320 0.000 0.000 0.198 140 A C 0.005 177.565 177.584 -0.040 0.000 1.003 140 A CA 0.050 52.061 52.037 -0.043 0.000 1.134 140 A CB 0.375 19.353 19.000 -0.036 0.000 1.289 140 A HN 0.301 nan 8.150 nan 0.000 0.623 141 A N -1.312 121.481 122.820 -0.045 0.000 3.134 141 A HA 0.573 4.893 4.320 0.000 0.000 0.200 141 A C 0.975 178.531 177.584 -0.046 0.000 1.506 141 A CA 1.030 53.042 52.037 -0.041 0.000 1.391 141 A CB -0.710 18.267 19.000 -0.039 0.000 1.156 141 A HN 2.094 nan 8.150 nan 0.000 0.432 142 G N -0.949 107.817 108.800 -0.056 0.000 2.827 142 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 142 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 142 G C 0.154 175.009 174.900 -0.075 0.000 1.362 142 G CA 0.264 45.330 45.100 -0.058 0.000 0.809 142 G HN 1.184 nan 8.290 nan 0.000 0.522 143 G N -1.325 107.435 108.800 -0.068 0.000 2.532 143 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 143 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 143 G C -0.723 174.119 174.900 -0.096 0.000 1.349 143 G CA 0.169 45.221 45.100 -0.081 0.000 1.038 143 G HN 1.246 nan 8.290 nan 0.000 0.518 144 E N -1.710 118.432 120.200 -0.096 0.000 2.503 144 E HA 0.173 4.523 4.350 0.000 0.000 0.304 144 E C -2.997 173.609 176.600 0.010 0.000 1.096 144 E CA -1.201 55.164 56.400 -0.058 0.000 0.621 144 E CB -0.893 28.626 29.700 -0.302 0.000 1.270 144 E HN 0.285 nan 8.360 nan 0.000 0.404 145 P HA -0.046 nan 4.420 nan 0.000 0.267 145 P C 0.523 177.960 177.300 0.228 0.000 1.195 145 P CA -0.363 62.791 63.100 0.089 0.000 0.773 145 P CB 0.713 32.442 31.700 0.049 0.000 0.837 146 V N 3.547 123.566 119.914 0.175 0.000 3.923 146 V HA -0.001 4.119 4.120 0.000 0.000 0.264 146 V C 1.328 177.464 176.094 0.070 0.000 0.897 146 V CA -0.142 62.297 62.300 0.232 0.000 0.882 146 V CB -0.174 31.726 31.823 0.128 0.000 1.206 146 V HN 0.381 nan 8.190 nan 0.000 0.396 147 L N 0.293 121.521 121.223 0.007 0.000 2.484 147 L HA 0.371 4.711 4.340 0.000 0.000 0.158 147 L C -0.118 176.693 176.870 -0.097 0.000 1.161 147 L CA 0.492 55.276 54.840 -0.092 0.000 2.088 147 L CB -1.419 40.646 42.059 0.010 0.000 2.337 147 L HN 0.758 nan 8.230 nan 0.000 0.594 148 L N -2.075 119.116 121.223 -0.053 0.000 2.789 148 L HA 0.494 4.834 4.340 0.000 0.000 0.254 148 L C -1.513 175.373 176.870 0.027 0.000 0.952 148 L CA -0.855 53.968 54.840 -0.029 0.000 0.942 148 L CB 1.788 43.799 42.059 -0.079 0.000 1.502 148 L HN 0.602 nan 8.230 nan 0.000 0.425 149 E N 1.731 121.952 120.200 0.034 0.000 2.182 149 E HA 0.655 5.005 4.350 0.000 0.000 0.258 149 E C 0.210 176.843 176.600 0.055 0.000 0.879 149 E CA -0.443 55.988 56.400 0.052 0.000 0.754 149 E CB 1.865 31.593 29.700 0.046 0.000 1.162 149 E HN 0.947 nan 8.360 nan 0.000 0.419 150 A N 0.000 122.867 122.820 0.078 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.085 52.037 0.081 0.000 0.836 150 A CB 0.000 19.060 19.000 0.100 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486