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 3f8x_1_D DATA FIRST_RESID 16 DATA SEQUENCE SPNAAVQSGL QEWHRIIAEA DWERLPDLLA EDVVFSNPST FDPYHGKGPL DATA SEQUENCE XVILPAVFSV LENFQYARHF SSKSGYVLEF NANXGDELLT GVDLIEFNDA DATA SEQUENCE GKITDLVVXX RPASVVIDLS VEVGKRIAAA QS 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.585 174.600 -0.024 0.000 1.055 16 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 16 S CB 0.000 63.206 63.200 0.010 0.000 0.593 17 P HA 0.354 nan 4.420 nan 0.000 0.272 17 P C 0.035 177.323 177.300 -0.019 0.000 1.223 17 P CA -0.388 62.678 63.100 -0.057 0.000 0.784 17 P CB 0.455 32.089 31.700 -0.110 0.000 0.923 18 N N 0.610 119.295 118.700 -0.024 0.000 2.294 18 N HA 0.154 4.894 4.740 -0.000 0.000 0.248 18 N C 0.983 176.481 175.510 -0.021 0.000 1.300 18 N CA 0.046 53.087 53.050 -0.016 0.000 0.925 18 N CB -0.389 38.092 38.487 -0.011 0.000 1.188 18 N HN 0.299 nan 8.380 nan 0.000 0.512 19 A N -0.478 122.332 122.820 -0.016 0.000 1.930 19 A HA 0.045 4.364 4.320 -0.000 0.000 0.217 19 A C 2.182 179.746 177.584 -0.034 0.000 1.175 19 A CA 2.024 54.049 52.037 -0.020 0.000 0.627 19 A CB -1.528 17.465 19.000 -0.012 0.000 0.815 19 A HN 0.873 nan 8.150 nan 0.000 0.443 20 A N -0.586 122.216 122.820 -0.030 0.000 1.930 20 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 20 A C 2.199 179.729 177.584 -0.089 0.000 1.175 20 A CA 1.694 53.712 52.037 -0.032 0.000 0.627 20 A CB -0.819 18.179 19.000 -0.003 0.000 0.815 20 A HN 0.369 nan 8.150 nan 0.000 0.443 21 V N -0.045 119.795 119.914 -0.124 0.000 2.358 21 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 21 V C 2.601 178.473 176.094 -0.370 0.000 1.047 21 V CA 2.179 64.292 62.300 -0.312 0.000 1.035 21 V CB -0.909 30.801 31.823 -0.188 0.000 0.658 21 V HN 0.633 nan 8.190 nan 0.000 0.452 22 Q N -0.193 119.518 119.800 -0.148 0.000 2.124 22 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 22 Q C 2.490 178.412 176.000 -0.130 0.000 0.977 22 Q CA 1.892 57.635 55.803 -0.099 0.000 0.850 22 Q CB -0.243 28.477 28.738 -0.031 0.000 0.901 22 Q HN 0.599 nan 8.270 nan 0.000 0.429 23 S N 0.293 115.930 115.700 -0.106 0.000 2.383 23 S HA -0.108 4.361 4.470 -0.000 0.000 0.227 23 S C 1.922 176.487 174.600 -0.060 0.000 1.026 23 S CA 1.021 59.184 58.200 -0.063 0.000 0.981 23 S CB -0.462 62.718 63.200 -0.033 0.000 0.818 23 S HN 0.625 nan 8.310 nan 0.000 0.472 24 G N 1.819 110.531 108.800 -0.146 0.000 2.418 24 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 24 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 24 G C 1.391 176.308 174.900 0.030 0.000 1.158 24 G CA 0.888 45.962 45.100 -0.043 0.000 0.771 24 G HN 0.431 nan 8.290 nan 0.000 0.545 25 L N 0.361 121.419 121.223 -0.276 0.000 2.046 25 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 25 L C 2.780 179.704 176.870 0.090 0.000 1.077 25 L CA 2.472 57.260 54.840 -0.087 0.000 0.747 25 L CB -0.673 41.124 42.059 -0.437 0.000 0.896 25 L HN 0.400 nan 8.230 nan 0.000 0.432 26 Q N -0.715 119.107 119.800 0.037 0.000 2.061 26 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 26 Q C 2.167 178.234 176.000 0.111 0.000 0.984 26 Q CA 2.128 57.980 55.803 0.081 0.000 0.846 26 Q CB -0.115 28.631 28.738 0.012 0.000 0.902 26 Q HN 0.610 nan 8.270 nan 0.000 0.421 27 E N 0.260 120.522 120.200 0.103 0.000 2.077 27 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 27 E C 1.519 178.192 176.600 0.121 0.000 0.989 27 E CA 1.523 57.980 56.400 0.094 0.000 0.800 27 E CB -0.685 29.074 29.700 0.099 0.000 0.746 27 E HN 0.617 nan 8.360 nan 0.000 0.452 28 W N 0.873 122.190 121.300 0.028 0.000 2.318 28 W HA -0.267 4.392 4.660 -0.000 0.000 0.313 28 W C 1.721 178.207 176.519 -0.055 0.000 1.221 28 W CA 2.035 59.372 57.345 -0.014 0.000 1.266 28 W CB -0.666 28.800 29.460 0.010 0.000 1.150 28 W HN 0.267 nan 8.180 nan 0.000 0.496 29 H N 0.158 119.271 119.070 0.072 0.000 2.352 29 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 29 H C 2.404 177.640 175.328 -0.154 0.000 1.097 29 H CA 2.209 58.243 56.048 -0.024 0.000 1.311 29 H CB -0.404 29.389 29.762 0.052 0.000 1.377 29 H HN 0.225 nan 8.280 nan 0.000 0.504 30 R N 0.599 121.092 120.500 -0.012 0.000 2.073 30 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 30 R C 2.468 178.610 176.300 -0.263 0.000 1.134 30 R CA 1.190 57.225 56.100 -0.109 0.000 0.952 30 R CB -0.217 30.036 30.300 -0.079 0.000 0.850 30 R HN 0.211 nan 8.270 nan 0.000 0.433 31 I N 0.924 121.288 120.570 -0.343 0.000 2.163 31 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 31 I C 2.158 177.760 176.117 -0.858 0.000 1.085 31 I CA 0.939 61.905 61.300 -0.556 0.000 1.347 31 I CB -0.236 37.471 38.000 -0.489 0.000 1.044 31 I HN 0.216 nan 8.210 nan 0.000 0.408 32 I N 1.054 121.095 120.570 -0.881 0.000 2.179 32 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 32 I C 2.870 178.580 176.117 -0.679 0.000 1.088 32 I CA 1.746 62.434 61.300 -1.019 0.000 1.357 32 I CB -1.678 35.751 38.000 -0.951 0.000 1.051 32 I HN 0.175 nan 8.210 nan 0.000 0.409 33 A N 0.353 122.942 122.820 -0.386 0.000 1.940 33 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 33 A C 2.113 179.531 177.584 -0.277 0.000 1.176 33 A CA 1.628 53.531 52.037 -0.224 0.000 0.631 33 A CB -0.578 18.360 19.000 -0.103 0.000 0.814 33 A HN 0.550 nan 8.150 nan 0.000 0.446 34 E N -1.322 118.660 120.200 -0.364 0.000 2.474 34 E HA 0.387 4.737 4.350 -0.000 0.000 0.194 34 E C 0.660 176.963 176.600 -0.494 0.000 1.041 34 E CA 0.280 56.471 56.400 -0.349 0.000 0.874 34 E CB -0.010 29.509 29.700 -0.301 0.000 0.914 34 E HN 0.700 nan 8.360 nan 0.000 0.498 35 A N 2.569 124.921 122.820 -0.780 0.000 2.745 35 A HA -0.213 4.106 4.320 -0.000 0.000 0.296 35 A C 0.302 177.116 177.584 -1.283 0.000 1.500 35 A CA 1.030 52.341 52.037 -1.210 0.000 0.766 35 A CB -1.929 16.755 19.000 -0.527 0.000 1.030 35 A HN 0.295 nan 8.150 nan 0.000 0.489 36 D N -0.870 118.899 120.400 -1.052 0.000 2.896 36 D HA 0.392 5.032 4.640 -0.000 0.000 0.240 36 D C 0.958 176.947 176.300 -0.518 0.000 1.193 36 D CA -0.384 53.247 54.000 -0.616 0.000 0.983 36 D CB -0.573 39.990 40.800 -0.394 0.000 1.074 36 D HN 0.602 nan 8.370 nan 0.000 0.496 37 W N 0.177 121.376 121.300 -0.169 0.000 2.392 37 W HA -0.098 4.562 4.660 -0.000 0.000 0.279 37 W C 2.147 178.598 176.519 -0.113 0.000 1.225 37 W CA 0.060 57.309 57.345 -0.161 0.000 1.233 37 W CB -0.073 29.296 29.460 -0.151 0.000 1.122 37 W HN 0.125 nan 8.180 nan 0.000 0.561 38 E N 0.210 120.452 120.200 0.070 0.000 2.265 38 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 38 E C 1.760 178.367 176.600 0.012 0.000 0.996 38 E CA 0.845 57.267 56.400 0.036 0.000 0.832 38 E CB -0.282 29.422 29.700 0.006 0.000 0.756 38 E HN 0.300 nan 8.360 nan 0.000 0.491 39 R N -0.553 119.936 120.500 -0.019 0.000 2.300 39 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 39 R C 2.042 178.347 176.300 0.009 0.000 0.920 39 R CA 0.043 56.131 56.100 -0.020 0.000 1.046 39 R CB -0.319 29.945 30.300 -0.059 0.000 0.984 39 R HN 0.238 nan 8.270 nan 0.000 0.493 40 L N 2.091 123.337 121.223 0.038 0.000 2.056 40 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 40 L C -1.049 175.863 176.870 0.069 0.000 1.078 40 L CA 1.730 56.617 54.840 0.077 0.000 0.749 40 L CB -1.008 41.140 42.059 0.149 0.000 0.901 40 L HN -0.030 nan 8.230 nan 0.000 0.433 41 P HA -0.183 nan 4.420 nan 0.000 0.216 41 P C 1.096 178.421 177.300 0.041 0.000 1.150 41 P CA 1.702 64.823 63.100 0.036 0.000 0.837 41 P CB -0.029 31.685 31.700 0.023 0.000 0.786 42 D N -1.238 119.187 120.400 0.040 0.000 2.263 42 D HA -0.148 4.492 4.640 -0.000 0.000 0.208 42 D C 1.553 177.891 176.300 0.063 0.000 0.971 42 D CA 0.592 54.618 54.000 0.043 0.000 0.867 42 D CB -0.550 40.271 40.800 0.035 0.000 0.929 42 D HN -0.058 nan 8.370 nan 0.000 0.492 43 L N -0.058 121.214 121.223 0.082 0.000 2.492 43 L HA 0.279 4.619 4.340 -0.000 0.000 0.223 43 L C -0.005 176.927 176.870 0.103 0.000 1.132 43 L CA 0.493 55.407 54.840 0.122 0.000 0.850 43 L CB -0.068 42.093 42.059 0.171 0.000 0.966 43 L HN 0.025 nan 8.230 nan 0.000 0.454 44 L N 0.361 121.624 121.223 0.067 0.000 2.334 44 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 44 L C 0.695 177.584 176.870 0.031 0.000 1.075 44 L CA -0.596 54.264 54.840 0.033 0.000 0.804 44 L CB 0.850 42.922 42.059 0.021 0.000 1.174 44 L HN 0.021 nan 8.230 nan 0.000 0.438 45 A N 1.608 124.439 122.820 0.018 0.000 2.425 45 A HA 0.074 4.394 4.320 -0.000 0.000 0.242 45 A C 1.069 178.670 177.584 0.028 0.000 1.077 45 A CA -0.224 51.828 52.037 0.026 0.000 0.781 45 A CB 0.408 19.421 19.000 0.021 0.000 1.020 45 A HN 0.876 nan 8.150 nan 0.000 0.494 46 E N 0.505 120.725 120.200 0.034 0.000 2.110 46 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 46 E C 0.647 177.276 176.600 0.048 0.000 0.988 46 E CA 1.878 58.300 56.400 0.037 0.000 0.804 46 E CB 0.038 29.759 29.700 0.035 0.000 0.745 46 E HN 0.760 nan 8.360 nan 0.000 0.458 47 D N -0.361 120.071 120.400 0.053 0.000 2.587 47 D HA 0.002 4.642 4.640 -0.000 0.000 0.233 47 D C 0.118 176.463 176.300 0.076 0.000 1.213 47 D CA -0.405 53.643 54.000 0.080 0.000 0.827 47 D CB -0.418 40.431 40.800 0.081 0.000 1.006 47 D HN 0.041 nan 8.370 nan 0.000 0.490 48 V N 0.606 120.545 119.914 0.043 0.000 2.752 48 V HA -0.005 4.115 4.120 -0.000 0.000 0.306 48 V C -0.155 175.939 176.094 0.001 0.000 1.099 48 V CA 0.125 62.432 62.300 0.012 0.000 1.240 48 V CB 0.895 32.716 31.823 -0.004 0.000 0.887 48 V HN 0.122 nan 8.190 nan 0.000 0.499 49 V N 8.298 128.184 119.914 -0.046 0.000 2.398 49 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 49 V C -0.354 175.744 176.094 0.006 0.000 1.026 49 V CA -0.513 61.690 62.300 -0.162 0.000 0.868 49 V CB 1.301 32.995 31.823 -0.215 0.000 0.982 49 V HN 0.761 nan 8.190 nan 0.000 0.443 50 F N 3.788 123.656 119.950 -0.138 0.000 2.477 50 F HA 0.654 5.181 4.527 -0.000 0.000 0.335 50 F C 0.079 175.877 175.800 -0.003 0.000 1.130 50 F CA -0.581 57.395 58.000 -0.041 0.000 0.948 50 F CB 1.935 40.938 39.000 0.006 0.000 1.154 50 F HN 0.382 nan 8.300 nan 0.000 0.439 51 S N 5.698 121.127 115.700 -0.452 0.000 2.498 51 S HA 0.306 4.776 4.470 -0.000 0.000 0.324 51 S C -0.483 173.695 174.600 -0.703 0.000 1.071 51 S CA -0.812 57.086 58.200 -0.503 0.000 1.113 51 S CB 0.420 63.430 63.200 -0.318 0.000 0.976 51 S HN 0.793 nan 8.310 nan 0.000 0.462 52 N N 2.649 120.925 118.700 -0.707 0.000 2.463 52 N HA 0.446 5.186 4.740 -0.000 0.000 0.270 52 N C -2.141 173.256 175.510 -0.188 0.000 1.205 52 N CA -1.546 51.192 53.050 -0.520 0.000 0.974 52 N CB 0.464 38.747 38.487 -0.341 0.000 1.197 52 N HN 0.118 nan 8.380 nan 0.000 0.504 53 P HA -0.023 nan 4.420 nan 0.000 0.233 53 P C 0.360 177.662 177.300 0.003 0.000 1.167 53 P CA 0.732 63.826 63.100 -0.009 0.000 0.770 53 P CB 0.102 31.828 31.700 0.043 0.000 0.837 54 S N -2.498 113.205 115.700 0.005 0.000 2.520 54 S HA 0.140 4.610 4.470 -0.000 0.000 0.219 54 S C 0.728 175.351 174.600 0.038 0.000 1.028 54 S CA 0.103 58.320 58.200 0.027 0.000 0.921 54 S CB -0.642 62.579 63.200 0.035 0.000 0.844 54 S HN 0.215 nan 8.310 nan 0.000 0.495 55 T N -1.590 112.982 114.554 0.031 0.000 2.900 55 T HA 0.623 4.973 4.350 -0.000 0.000 0.295 55 T C 0.092 174.806 174.700 0.022 0.000 1.044 55 T CA -0.765 61.363 62.100 0.047 0.000 0.995 55 T CB 1.224 70.122 68.868 0.051 0.000 1.072 55 T HN -0.002 nan 8.240 nan 0.000 0.473 56 F N 1.774 121.685 119.950 -0.065 0.000 2.084 56 F HA 0.113 4.640 4.527 -0.000 0.000 0.296 56 F C 0.626 176.358 175.800 -0.113 0.000 1.111 56 F CA 0.934 58.888 58.000 -0.077 0.000 1.224 56 F CB -0.214 38.751 39.000 -0.059 0.000 0.991 56 F HN 0.553 nan 8.300 nan 0.000 0.471 57 D N 2.695 123.063 120.400 -0.053 0.000 2.450 57 D HA 0.116 4.755 4.640 -0.000 0.000 0.247 57 D C -2.212 173.854 176.300 -0.389 0.000 1.162 57 D CA -1.178 52.719 54.000 -0.171 0.000 0.879 57 D CB 0.327 41.068 40.800 -0.099 0.000 1.163 57 D HN 0.087 nan 8.370 nan 0.000 0.472 58 P HA 0.113 nan 4.420 nan 0.000 0.274 58 P C -0.717 176.388 177.300 -0.325 0.000 1.231 58 P CA -0.129 62.764 63.100 -0.345 0.000 0.790 58 P CB 0.363 31.871 31.700 -0.320 0.000 0.951 59 Y N 0.291 120.510 120.300 -0.135 0.000 2.335 59 Y HA 0.331 4.881 4.550 -0.000 0.000 0.323 59 Y C 1.125 176.938 175.900 -0.145 0.000 1.224 59 Y CA 0.305 58.410 58.100 0.007 0.000 1.241 59 Y CB 0.929 39.462 38.460 0.122 0.000 1.235 59 Y HN 0.338 nan 8.280 nan 0.000 0.492 60 H N 0.734 119.928 119.070 0.207 0.000 2.600 60 H HA 0.556 5.112 4.556 -0.000 0.000 0.357 60 H C 0.133 175.530 175.328 0.115 0.000 1.106 60 H CA -0.327 55.797 56.048 0.127 0.000 1.193 60 H CB 1.767 31.570 29.762 0.069 0.000 1.594 60 H HN 0.886 nan 8.280 nan 0.000 0.526 61 G N 1.777 110.678 108.800 0.169 0.000 2.612 61 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.686 61 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.686 61 G C 0.445 175.383 174.900 0.064 0.000 1.274 61 G CA -0.465 44.701 45.100 0.109 0.000 0.849 61 G HN 0.582 nan 8.290 nan 0.000 0.595 62 K N 0.339 120.760 120.400 0.034 0.000 2.097 62 K HA -0.013 4.306 4.320 -0.000 0.000 0.205 62 K C 2.808 179.393 176.600 -0.026 0.000 1.050 62 K CA 1.412 57.699 56.287 -0.001 0.000 0.938 62 K CB -0.300 32.202 32.500 0.003 0.000 0.718 62 K HN 0.720 nan 8.250 nan 0.000 0.442 63 G N 2.634 111.431 108.800 -0.004 0.000 2.514 63 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 63 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 63 G C -0.929 173.936 174.900 -0.058 0.000 1.198 63 G CA 0.760 45.847 45.100 -0.021 0.000 0.780 63 G HN 0.246 nan 8.290 nan 0.000 0.565 64 P HA 0.033 nan 4.420 nan 0.000 0.217 64 P C 1.336 178.501 177.300 -0.225 0.000 1.150 64 P CA 0.291 63.312 63.100 -0.131 0.000 0.832 64 P CB 0.034 31.696 31.700 -0.064 0.000 0.787 68 I N 0.136 120.563 120.570 -0.237 0.000 2.339 68 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 68 I C 2.240 178.230 176.117 -0.211 0.000 1.096 68 I CA 1.528 62.726 61.300 -0.170 0.000 1.408 68 I CB -0.026 37.953 38.000 -0.036 0.000 1.092 68 I HN 0.348 nan 8.210 nan 0.000 0.423 69 L N 1.902 122.910 121.223 -0.359 0.000 2.046 69 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 69 L C -0.609 175.980 176.870 -0.468 0.000 1.077 69 L CA 2.298 56.937 54.840 -0.336 0.000 0.747 69 L CB -1.434 40.379 42.059 -0.410 0.000 0.896 69 L HN 0.062 nan 8.230 nan 0.000 0.432 70 P HA -0.108 nan 4.420 nan 0.000 0.217 70 P C 1.469 178.483 177.300 -0.478 0.000 1.150 70 P CA 1.752 64.107 63.100 -1.242 0.000 0.832 70 P CB -0.141 30.661 31.700 -1.496 0.000 0.787 71 A N -0.571 122.059 122.820 -0.316 0.000 1.898 71 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 71 A C 2.315 179.839 177.584 -0.100 0.000 1.181 71 A CA 1.615 53.558 52.037 -0.156 0.000 0.620 71 A CB -1.695 17.231 19.000 -0.124 0.000 0.819 71 A HN 0.011 nan 8.150 nan 0.000 0.442 72 V N -1.263 118.584 119.914 -0.111 0.000 2.287 72 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 72 V C 2.305 178.304 176.094 -0.158 0.000 1.053 72 V CA 2.196 64.428 62.300 -0.114 0.000 1.027 72 V CB -0.956 30.796 31.823 -0.118 0.000 0.646 72 V HN 0.570 nan 8.190 nan 0.000 0.447 73 F N 1.227 121.083 119.950 -0.157 0.000 2.171 73 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 73 F C 2.788 178.559 175.800 -0.048 0.000 1.090 73 F CA 1.666 59.590 58.000 -0.127 0.000 1.293 73 F CB -0.658 38.305 39.000 -0.063 0.000 1.013 73 F HN 0.277 nan 8.300 nan 0.000 0.486 74 S N -1.019 114.752 115.700 0.118 0.000 2.442 74 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 74 S C 1.900 176.530 174.600 0.051 0.000 1.007 74 S CA 1.250 59.502 58.200 0.087 0.000 0.965 74 S CB -0.805 62.421 63.200 0.043 0.000 0.773 74 S HN 0.213 nan 8.310 nan 0.000 0.504 75 V N 0.665 120.593 119.914 0.023 0.000 3.506 75 V HA 0.420 4.540 4.120 -0.000 0.000 0.263 75 V C 0.381 176.495 176.094 0.032 0.000 1.203 75 V CA 0.005 62.317 62.300 0.020 0.000 1.133 75 V CB -0.263 31.563 31.823 0.006 0.000 0.802 75 V HN 0.478 nan 8.190 nan 0.000 0.459 76 L N 1.665 122.908 121.223 0.033 0.000 2.319 76 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 76 L C 0.042 176.979 176.870 0.112 0.000 1.099 76 L CA 0.170 55.054 54.840 0.073 0.000 0.828 76 L CB 0.790 42.884 42.059 0.059 0.000 1.150 76 L HN 0.246 nan 8.230 nan 0.000 0.442 77 E N 3.073 123.339 120.200 0.109 0.000 2.202 77 E HA 0.266 4.616 4.350 -0.000 0.000 0.272 77 E C -0.330 176.340 176.600 0.116 0.000 0.951 77 E CA -0.810 55.650 56.400 0.099 0.000 0.813 77 E CB 1.064 30.804 29.700 0.067 0.000 1.151 77 E HN 0.496 nan 8.360 nan 0.000 0.398 78 N N 1.368 120.132 118.700 0.107 0.000 2.721 78 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 78 N C -0.739 174.839 175.510 0.113 0.000 1.072 78 N CA 0.655 53.760 53.050 0.092 0.000 0.710 78 N CB -1.356 37.166 38.487 0.057 0.000 0.993 78 N HN 0.452 nan 8.380 nan 0.000 0.547 79 F N 1.739 121.695 119.950 0.010 0.000 2.571 79 F HA 0.021 4.548 4.527 -0.000 0.000 0.384 79 F C 0.636 176.417 175.800 -0.032 0.000 1.058 79 F CA 0.593 58.580 58.000 -0.021 0.000 1.200 79 F CB 0.471 39.442 39.000 -0.048 0.000 1.077 79 F HN 0.003 nan 8.300 nan 0.000 0.558 80 Q N 5.884 125.428 119.800 -0.427 0.000 2.305 80 Q HA 0.209 4.549 4.340 -0.000 0.000 0.271 80 Q C -1.331 174.496 176.000 -0.290 0.000 1.046 80 Q CA -0.793 54.884 55.803 -0.210 0.000 0.798 80 Q CB 1.915 30.630 28.738 -0.039 0.000 1.286 80 Q HN 0.578 nan 8.270 nan 0.000 0.435 81 Y N 0.497 120.828 120.300 0.050 0.000 2.346 81 Y HA 0.417 4.966 4.550 -0.000 0.000 0.330 81 Y C 0.755 176.737 175.900 0.136 0.000 1.178 81 Y CA 0.341 58.548 58.100 0.178 0.000 1.331 81 Y CB 0.974 39.648 38.460 0.356 0.000 1.253 81 Y HN 0.765 nan 8.280 nan 0.000 0.529 82 A N 3.579 126.614 122.820 0.359 0.000 3.044 82 A HA 0.538 4.858 4.320 -0.000 0.000 0.200 82 A C -0.090 177.622 177.584 0.213 0.000 1.557 82 A CA -0.656 51.511 52.037 0.217 0.000 1.647 82 A CB 0.234 19.318 19.000 0.139 0.000 1.580 82 A HN 0.670 nan 8.150 nan 0.000 0.503 83 R N 0.558 121.142 120.500 0.139 0.000 2.543 83 R HA 0.450 4.790 4.340 -0.000 0.000 0.277 83 R C -0.838 175.449 176.300 -0.020 0.000 1.074 83 R CA 0.235 56.307 56.100 -0.046 0.000 1.076 83 R CB 0.273 30.555 30.300 -0.029 0.000 0.993 83 R HN 0.888 nan 8.270 nan 0.000 0.459 84 H N -0.529 118.322 119.070 -0.364 0.000 2.895 84 H HA 0.625 5.181 4.556 -0.000 0.000 0.373 84 H C -1.251 173.724 175.328 -0.590 0.000 1.174 84 H CA -0.990 54.931 56.048 -0.212 0.000 1.144 84 H CB 1.103 30.846 29.762 -0.032 0.000 1.793 84 H HN 0.328 nan 8.280 nan 0.000 0.551 85 F N 0.345 120.445 119.950 0.250 0.000 2.613 85 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 85 F C -0.381 175.565 175.800 0.244 0.000 1.085 85 F CA -0.716 57.387 58.000 0.173 0.000 0.945 85 F CB 2.650 41.707 39.000 0.095 0.000 1.298 85 F HN 0.910 nan 8.300 nan 0.000 0.455 86 S N -0.005 115.885 115.700 0.315 0.000 2.627 86 S HA 0.931 5.401 4.470 -0.000 0.000 0.283 86 S C -0.808 173.800 174.600 0.013 0.000 1.127 86 S CA -0.404 57.867 58.200 0.118 0.000 0.863 86 S CB 1.855 65.120 63.200 0.108 0.000 1.121 86 S HN 0.918 nan 8.310 nan 0.000 0.479 87 S N 0.213 115.838 115.700 -0.124 0.000 2.841 87 S HA 0.796 5.266 4.470 -0.000 0.000 0.318 87 S C 1.151 175.673 174.600 -0.131 0.000 1.127 87 S CA -0.263 57.886 58.200 -0.085 0.000 0.883 87 S CB 0.433 63.593 63.200 -0.067 0.000 1.271 87 S HN 1.271 nan 8.310 nan 0.000 0.567 88 K N 0.278 120.629 120.400 -0.082 0.000 2.211 88 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 88 K C 1.819 178.362 176.600 -0.096 0.000 1.050 88 K CA 1.772 58.015 56.287 -0.073 0.000 0.945 88 K CB -1.111 31.367 32.500 -0.037 0.000 0.732 88 K HN 1.014 nan 8.250 nan 0.000 0.451 89 S N -2.901 112.735 115.700 -0.106 0.000 2.733 89 S HA 0.500 4.970 4.470 -0.000 0.000 0.247 89 S C 0.820 175.385 174.600 -0.059 0.000 1.043 89 S CA 0.219 58.383 58.200 -0.059 0.000 1.066 89 S CB 0.624 63.817 63.200 -0.011 0.000 1.045 89 S HN 0.935 nan 8.310 nan 0.000 0.586 90 G N -0.209 108.438 108.800 -0.255 0.000 2.548 90 G HA2 0.608 4.568 3.960 -0.000 0.000 0.301 90 G HA3 0.608 4.568 3.960 -0.000 0.000 0.301 90 G C -2.311 172.276 174.900 -0.521 0.000 1.349 90 G CA -0.746 44.225 45.100 -0.215 0.000 0.792 90 G HN 0.155 nan 8.290 nan 0.000 0.481 91 Y N -1.943 118.427 120.300 0.118 0.000 2.597 91 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 91 Y C -0.334 175.635 175.900 0.114 0.000 1.097 91 Y CA -0.953 57.222 58.100 0.124 0.000 1.037 91 Y CB 2.562 41.086 38.460 0.107 0.000 1.305 91 Y HN 0.398 nan 8.280 nan 0.000 0.463 92 V N 3.476 123.614 119.914 0.373 0.000 2.487 92 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 92 V C -0.861 175.487 176.094 0.423 0.000 1.028 92 V CA -0.818 61.672 62.300 0.317 0.000 0.860 92 V CB 1.667 33.620 31.823 0.217 0.000 0.991 92 V HN 0.516 nan 8.190 nan 0.000 0.427 93 L N 4.294 125.730 121.223 0.355 0.000 2.318 93 L HA 0.544 4.884 4.340 -0.000 0.000 0.277 93 L C 0.294 177.483 176.870 0.532 0.000 1.008 93 L CA -0.280 54.780 54.840 0.367 0.000 0.846 93 L CB 1.533 43.646 42.059 0.090 0.000 1.220 93 L HN 0.667 nan 8.230 nan 0.000 0.423 94 E N 3.735 124.213 120.200 0.463 0.000 2.383 94 E HA 0.365 4.715 4.350 -0.000 0.000 0.264 94 E C -1.321 175.547 176.600 0.447 0.000 1.050 94 E CA -0.325 56.267 56.400 0.319 0.000 0.896 94 E CB 0.883 30.733 29.700 0.251 0.000 0.982 94 E HN 0.387 nan 8.360 nan 0.000 0.424 95 F N 1.168 121.224 119.950 0.177 0.000 2.645 95 F HA 0.559 5.086 4.527 -0.000 0.000 0.310 95 F C -1.061 174.640 175.800 -0.165 0.000 1.102 95 F CA -1.258 56.679 58.000 -0.105 0.000 0.952 95 F CB 1.075 39.752 39.000 -0.539 0.000 1.326 95 F HN 0.168 nan 8.300 nan 0.000 0.456 96 N N 1.061 119.750 118.700 -0.019 0.000 2.319 96 N HA 0.840 5.580 4.740 -0.000 0.000 0.305 96 N C -1.174 174.332 175.510 -0.006 0.000 1.103 96 N CA -0.520 52.522 53.050 -0.013 0.000 0.815 96 N CB 2.136 40.609 38.487 -0.022 0.000 1.288 96 N HN 1.110 nan 8.380 nan 0.000 0.493 97 A N 0.933 123.799 122.820 0.075 0.000 2.540 97 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 97 A C -1.513 176.124 177.584 0.089 0.000 1.083 97 A CA -0.798 51.296 52.037 0.096 0.000 0.650 97 A CB 1.444 20.560 19.000 0.195 0.000 1.292 97 A HN 0.795 nan 8.150 nan 0.000 0.435 101 D N 1.029 121.442 120.400 0.021 0.000 2.319 101 D HA 0.193 4.833 4.640 -0.000 0.000 0.230 101 D C 0.107 176.419 176.300 0.020 0.000 1.094 101 D CA 0.290 54.301 54.000 0.019 0.000 0.856 101 D CB 0.094 40.904 40.800 0.016 0.000 0.915 101 D HN 0.355 nan 8.370 nan 0.000 0.517 102 E N 0.426 120.640 120.200 0.024 0.000 2.113 102 E HA 0.280 4.630 4.350 -0.000 0.000 0.273 102 E C -0.294 176.324 176.600 0.030 0.000 0.924 102 E CA -0.552 55.862 56.400 0.024 0.000 0.764 102 E CB 1.905 31.619 29.700 0.024 0.000 1.104 102 E HN 0.206 nan 8.360 nan 0.000 0.406 103 L N 4.259 125.497 121.223 0.025 0.000 2.375 103 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 103 L C -0.193 176.694 176.870 0.028 0.000 1.107 103 L CA -0.698 54.158 54.840 0.028 0.000 0.806 103 L CB 0.229 42.299 42.059 0.019 0.000 1.146 103 L HN 0.431 nan 8.230 nan 0.000 0.447 104 L N 0.000 121.244 121.223 0.035 0.000 2.479 104 L HA 0.891 5.231 4.340 -0.000 0.000 0.255 104 L C -0.367 176.502 176.870 -0.001 0.000 1.026 104 L CA -0.450 54.406 54.840 0.026 0.000 0.842 104 L CB 1.993 44.087 42.059 0.058 0.000 1.444 104 L HN 0.592 nan 8.230 nan 0.000 0.409 105 T N -2.292 112.222 114.554 -0.067 0.000 2.907 105 T HA 1.008 5.358 4.350 -0.000 0.000 0.290 105 T C -0.179 174.292 174.700 -0.381 0.000 1.066 105 T CA -0.196 61.788 62.100 -0.194 0.000 1.012 105 T CB 1.702 70.481 68.868 -0.147 0.000 1.184 105 T HN 1.468 nan 8.240 nan 0.000 0.522 106 G N -0.451 107.834 108.800 -0.859 0.000 2.600 106 G HA2 0.667 4.627 3.960 -0.000 0.000 0.293 106 G HA3 0.667 4.627 3.960 -0.000 0.000 0.293 106 G C -1.213 173.124 174.900 -0.939 0.000 1.408 106 G CA -0.210 44.281 45.100 -1.016 0.000 0.782 106 G HN 1.753 nan 8.290 nan 0.000 0.482 107 V N -2.420 117.298 119.914 -0.327 0.000 2.925 107 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 107 V C -1.684 174.680 176.094 0.450 0.000 1.104 107 V CA -1.172 61.190 62.300 0.103 0.000 0.954 107 V CB 2.316 34.190 31.823 0.086 0.000 1.022 107 V HN 0.535 nan 8.190 nan 0.000 0.427 108 D N 3.691 124.450 120.400 0.598 0.000 2.349 108 D HA 0.459 5.099 4.640 -0.000 0.000 0.232 108 D C -0.574 175.873 176.300 0.245 0.000 1.071 108 D CA 0.100 54.383 54.000 0.472 0.000 0.832 108 D CB 2.346 43.517 40.800 0.618 0.000 1.086 108 D HN 0.786 nan 8.370 nan 0.000 0.504 109 L N 3.526 124.833 121.223 0.139 0.000 2.264 109 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 109 L C -0.995 175.857 176.870 -0.030 0.000 1.044 109 L CA -0.469 54.411 54.840 0.067 0.000 0.807 109 L CB 0.421 42.506 42.059 0.044 0.000 1.192 109 L HN 0.269 nan 8.230 nan 0.000 0.425 110 I N 4.781 125.313 120.570 -0.063 0.000 2.447 110 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 110 I C -0.702 175.326 176.117 -0.148 0.000 1.023 110 I CA -0.692 60.465 61.300 -0.240 0.000 1.083 110 I CB 1.888 39.611 38.000 -0.461 0.000 1.245 110 I HN 0.505 nan 8.210 nan 0.000 0.434 111 E N 5.297 125.356 120.200 -0.236 0.000 2.195 111 E HA 0.576 4.926 4.350 -0.000 0.000 0.271 111 E C -1.363 175.083 176.600 -0.257 0.000 0.923 111 E CA -0.561 55.766 56.400 -0.122 0.000 0.790 111 E CB 2.816 32.472 29.700 -0.073 0.000 1.155 111 E HN 0.265 nan 8.360 nan 0.000 0.402 112 F N 1.578 121.513 119.950 -0.025 0.000 2.561 112 F HA 0.238 4.765 4.527 -0.000 0.000 0.321 112 F C 0.895 176.693 175.800 -0.004 0.000 1.065 112 F CA -0.999 57.000 58.000 -0.002 0.000 0.934 112 F CB 1.219 40.236 39.000 0.027 0.000 1.215 112 F HN 0.324 nan 8.300 nan 0.000 0.471 113 N N -0.269 118.548 118.700 0.194 0.000 2.405 113 N HA 0.139 4.879 4.740 -0.000 0.000 0.269 113 N C 0.168 175.749 175.510 0.119 0.000 1.249 113 N CA -0.454 52.666 53.050 0.117 0.000 0.974 113 N CB 0.315 38.848 38.487 0.077 0.000 1.204 113 N HN 0.432 nan 8.380 nan 0.000 0.565 114 D N -0.869 119.574 120.400 0.072 0.000 2.264 114 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 114 D C 1.186 177.519 176.300 0.054 0.000 0.966 114 D CA 1.065 55.097 54.000 0.053 0.000 0.864 114 D CB -0.410 40.411 40.800 0.034 0.000 0.933 114 D HN 0.704 nan 8.370 nan 0.000 0.499 115 A N -0.139 122.721 122.820 0.066 0.000 2.235 115 A HA 0.351 4.671 4.320 -0.000 0.000 0.208 115 A C 1.709 179.346 177.584 0.088 0.000 1.172 115 A CA 0.956 53.032 52.037 0.064 0.000 0.786 115 A CB -0.365 18.671 19.000 0.060 0.000 0.804 115 A HN 0.223 nan 8.150 nan 0.000 0.479 116 G N -0.631 108.242 108.800 0.123 0.000 2.147 116 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 116 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 116 G C -0.053 175.055 174.900 0.347 0.000 1.005 116 G CA 0.461 45.661 45.100 0.167 0.000 0.713 116 G HN 0.410 nan 8.290 nan 0.000 0.515 117 K N -0.071 120.505 120.400 0.294 0.000 2.156 117 K HA 0.604 4.924 4.320 -0.000 0.000 0.254 117 K C 0.715 177.380 176.600 0.107 0.000 0.950 117 K CA -1.102 55.315 56.287 0.217 0.000 0.849 117 K CB 1.609 34.175 32.500 0.111 0.000 1.100 117 K HN 0.237 nan 8.250 nan 0.000 0.434 118 I N 2.194 122.711 120.570 -0.089 0.000 2.452 118 I HA -0.043 4.127 4.170 -0.000 0.000 0.287 118 I C 1.572 177.583 176.117 -0.177 0.000 1.079 118 I CA 0.167 61.241 61.300 -0.377 0.000 1.387 118 I CB 0.726 38.475 38.000 -0.419 0.000 1.404 118 I HN 0.734 nan 8.210 nan 0.000 0.522 119 T N 0.083 114.532 114.554 -0.174 0.000 3.023 119 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 119 T C 0.118 174.768 174.700 -0.083 0.000 1.050 119 T CA 0.039 62.090 62.100 -0.081 0.000 1.088 119 T CB 0.050 68.895 68.868 -0.038 0.000 0.946 119 T HN 0.530 nan 8.240 nan 0.000 0.480 120 D N 0.352 120.673 120.400 -0.132 0.000 2.990 120 D HA 0.619 5.259 4.640 -0.000 0.000 0.227 120 D C -1.956 174.271 176.300 -0.122 0.000 1.249 120 D CA -0.521 53.422 54.000 -0.095 0.000 0.891 120 D CB 2.456 43.209 40.800 -0.079 0.000 1.647 120 D HN 0.167 nan 8.370 nan 0.000 0.530 121 L N 2.294 123.505 121.223 -0.020 0.000 2.406 121 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 121 L C -1.863 175.092 176.870 0.140 0.000 0.980 121 L CA -0.653 54.208 54.840 0.035 0.000 0.831 121 L CB 1.855 43.977 42.059 0.104 0.000 1.253 121 L HN 0.323 nan 8.230 nan 0.000 0.406 122 V N 5.679 125.638 119.914 0.076 0.000 2.495 122 V HA 0.733 4.852 4.120 -0.000 0.000 0.298 122 V C -0.116 176.057 176.094 0.132 0.000 1.031 122 V CA -0.538 61.787 62.300 0.041 0.000 0.871 122 V CB 1.767 33.582 31.823 -0.013 0.000 0.988 122 V HN 0.617 nan 8.190 nan 0.000 0.432 127 P HA 0.117 nan 4.420 nan 0.000 0.277 127 P C 0.346 177.651 177.300 0.007 0.000 1.240 127 P CA -0.103 62.997 63.100 0.000 0.000 0.798 127 P CB 1.406 33.108 31.700 0.003 0.000 0.979 128 A N 2.718 125.542 122.820 0.007 0.000 1.948 128 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 128 A C 2.252 179.845 177.584 0.014 0.000 1.177 128 A CA 2.611 54.655 52.037 0.012 0.000 0.636 128 A CB -1.826 17.180 19.000 0.010 0.000 0.815 128 A HN 0.688 nan 8.150 nan 0.000 0.449 129 S N -0.363 115.345 115.700 0.012 0.000 2.383 129 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 129 S C 1.711 176.320 174.600 0.016 0.000 1.030 129 S CA 1.525 59.733 58.200 0.013 0.000 1.002 129 S CB -1.008 62.198 63.200 0.010 0.000 0.829 129 S HN 0.298 nan 8.310 nan 0.000 0.467 130 V N 1.738 121.663 119.914 0.018 0.000 2.427 130 V HA -0.098 4.021 4.120 -0.000 0.000 0.248 130 V C 2.638 178.749 176.094 0.028 0.000 1.051 130 V CA 1.447 63.761 62.300 0.024 0.000 1.048 130 V CB -0.774 31.064 31.823 0.026 0.000 0.666 130 V HN 0.465 nan 8.190 nan 0.000 0.456 131 V N -0.090 119.842 119.914 0.029 0.000 2.407 131 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 131 V C 2.347 178.458 176.094 0.028 0.000 1.055 131 V CA 1.495 63.815 62.300 0.034 0.000 1.049 131 V CB -0.558 31.286 31.823 0.035 0.000 0.662 131 V HN 0.379 nan 8.190 nan 0.000 0.455 132 I N 0.501 121.085 120.570 0.023 0.000 2.163 132 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 132 I C 2.327 178.455 176.117 0.020 0.000 1.085 132 I CA 1.798 63.111 61.300 0.021 0.000 1.347 132 I CB -1.277 36.733 38.000 0.017 0.000 1.044 132 I HN 0.351 nan 8.210 nan 0.000 0.408 133 D N 0.754 121.166 120.400 0.019 0.000 2.097 133 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 133 D C 2.301 178.612 176.300 0.019 0.000 0.989 133 D CA 0.898 54.909 54.000 0.018 0.000 0.827 133 D CB -0.452 40.359 40.800 0.018 0.000 0.966 133 D HN 0.303 nan 8.370 nan 0.000 0.456 134 L N 0.702 121.939 121.223 0.023 0.000 2.079 134 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 134 L C 2.065 178.945 176.870 0.017 0.000 1.081 134 L CA 1.331 56.184 54.840 0.021 0.000 0.752 134 L CB -0.119 41.957 42.059 0.028 0.000 0.896 134 L HN -0.115 nan 8.230 nan 0.000 0.433 135 S N -0.783 114.928 115.700 0.020 0.000 2.402 135 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 135 S C 1.887 176.497 174.600 0.016 0.000 1.021 135 S CA 1.245 59.456 58.200 0.019 0.000 0.974 135 S CB -0.273 62.941 63.200 0.025 0.000 0.800 135 S HN 0.364 nan 8.310 nan 0.000 0.484 136 V N 2.349 122.272 119.914 0.015 0.000 2.295 136 V HA -0.162 3.957 4.120 -0.000 0.000 0.246 136 V C 2.546 178.645 176.094 0.009 0.000 1.049 136 V CA 1.611 63.919 62.300 0.012 0.000 1.024 136 V CB -0.580 31.250 31.823 0.012 0.000 0.648 136 V HN 0.401 nan 8.190 nan 0.000 0.447 137 E N 0.068 120.273 120.200 0.008 0.000 2.077 137 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 137 E C 2.334 178.933 176.600 -0.001 0.000 0.989 137 E CA 1.227 57.630 56.400 0.005 0.000 0.800 137 E CB -0.654 29.050 29.700 0.008 0.000 0.746 137 E HN 0.484 nan 8.360 nan 0.000 0.452 138 V N 1.218 121.130 119.914 -0.003 0.000 2.343 138 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 138 V C 2.410 178.495 176.094 -0.014 0.000 1.051 138 V CA 2.004 64.296 62.300 -0.013 0.000 1.036 138 V CB -1.126 30.690 31.823 -0.012 0.000 0.654 138 V HN 0.344 nan 8.190 nan 0.000 0.451 139 G N -0.214 108.584 108.800 -0.003 0.000 2.418 139 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 139 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 139 G C 1.655 176.551 174.900 -0.005 0.000 1.158 139 G CA 0.842 45.941 45.100 -0.001 0.000 0.771 139 G HN 0.488 nan 8.290 nan 0.000 0.545 140 K N 0.063 120.461 120.400 -0.003 0.000 2.097 140 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 140 K C 2.725 179.319 176.600 -0.010 0.000 1.050 140 K CA 0.722 57.007 56.287 -0.004 0.000 0.938 140 K CB -0.134 32.366 32.500 -0.000 0.000 0.718 140 K HN 0.177 nan 8.250 nan 0.000 0.442 141 R N 0.682 121.174 120.500 -0.015 0.000 2.075 141 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 141 R C 2.355 178.634 176.300 -0.034 0.000 1.126 141 R CA 1.082 57.168 56.100 -0.023 0.000 0.963 141 R CB -0.412 29.872 30.300 -0.027 0.000 0.858 141 R HN 0.200 nan 8.270 nan 0.000 0.435 142 I N 0.900 121.447 120.570 -0.039 0.000 2.163 142 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 142 I C 2.667 178.765 176.117 -0.032 0.000 1.085 142 I CA 1.391 62.663 61.300 -0.046 0.000 1.347 142 I CB -0.446 37.527 38.000 -0.046 0.000 1.044 142 I HN 0.168 nan 8.210 nan 0.000 0.408 143 A N 0.659 123.467 122.820 -0.020 0.000 1.902 143 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 143 A C 2.536 180.113 177.584 -0.012 0.000 1.181 143 A CA 1.882 53.912 52.037 -0.012 0.000 0.623 143 A CB -0.839 18.158 19.000 -0.005 0.000 0.818 143 A HN 0.443 nan 8.150 nan 0.000 0.443 144 A N -0.111 122.701 122.820 -0.013 0.000 1.902 144 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 144 A C 2.473 180.049 177.584 -0.014 0.000 1.181 144 A CA 2.009 54.039 52.037 -0.011 0.000 0.623 144 A CB -1.024 17.970 19.000 -0.009 0.000 0.818 144 A HN 1.129 nan 8.150 nan 0.000 0.443 145 A N -0.962 121.845 122.820 -0.022 0.000 2.070 145 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 145 A C 1.964 179.535 177.584 -0.023 0.000 1.159 145 A CA 1.630 53.651 52.037 -0.027 0.000 0.656 145 A CB -0.399 18.575 19.000 -0.044 0.000 0.800 145 A HN 0.678 nan 8.150 nan 0.000 0.453 146 Q N -0.452 119.336 119.800 -0.020 0.000 2.356 146 Q HA 0.178 4.518 4.340 -0.000 0.000 0.205 146 Q C 0.406 176.400 176.000 -0.009 0.000 0.901 146 Q CA -0.066 55.728 55.803 -0.015 0.000 0.938 146 Q CB 0.440 29.169 28.738 -0.015 0.000 1.081 146 Q HN 0.538 nan 8.270 nan 0.000 0.517 147 S N 0.000 115.695 115.700 -0.008 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 147 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 147 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517