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 1usu_1_B DATA FIRST_RESID 12 DATA SEQUENCE VDKNCIGWAK EYFKQKIVGV EAXXXXXKKY AKIKSVSSIE GDCEVNQRXG DATA SEQUENCE KVISLFDLKI TVLIEGHVDX XXXSALPFEG SINVPEVAFD SEASSYQFDI DATA SEQUENCE SIFKETSELS EAKPLIRSEL LPKLRQIFQQ FGKDLLATHG ND 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.086 176.094 -0.014 0.000 1.182 12 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 13 D N 3.260 123.652 120.400 -0.013 0.000 2.326 13 D HA 0.748 5.391 4.640 0.005 0.000 0.251 13 D C -0.581 175.713 176.300 -0.010 0.000 1.023 13 D CA -0.560 53.431 54.000 -0.016 0.000 0.966 13 D CB 2.350 43.139 40.800 -0.018 0.000 1.156 13 D HN 0.712 nan 8.370 nan 0.000 0.494 14 K N -0.555 119.836 120.400 -0.015 0.000 2.532 14 K HA 0.413 4.736 4.320 0.005 0.000 0.265 14 K C -1.161 175.426 176.600 -0.022 0.000 0.948 14 K CA -0.985 55.297 56.287 -0.009 0.000 0.842 14 K CB 1.552 34.054 32.500 0.003 0.000 1.392 14 K HN 0.075 nan 8.250 nan 0.000 0.436 15 N N 1.601 120.299 118.700 -0.003 0.000 2.500 15 N HA 0.138 4.881 4.740 0.005 0.000 0.236 15 N C -0.520 174.993 175.510 0.005 0.000 1.022 15 N CA -0.753 52.301 53.050 0.006 0.000 0.935 15 N CB 0.257 38.760 38.487 0.028 0.000 1.147 15 N HN 0.691 nan 8.380 nan 0.000 0.512 16 C N 3.652 122.925 119.300 -0.044 0.000 2.454 16 C HA 0.214 4.677 4.460 0.005 0.000 0.321 16 C C 2.170 177.234 174.990 0.123 0.000 1.299 16 C CA -0.631 58.356 59.018 -0.052 0.000 1.683 16 C CB -2.244 25.267 27.740 -0.382 0.000 1.772 16 C HN 0.769 nan 8.230 nan 0.000 0.596 17 I N 2.443 123.084 120.570 0.119 0.000 2.454 17 I HA -0.026 4.146 4.170 0.005 0.000 0.254 17 I C 2.270 178.486 176.117 0.165 0.000 1.156 17 I CA 1.707 63.097 61.300 0.150 0.000 1.433 17 I CB -0.451 37.615 38.000 0.111 0.000 1.082 17 I HN 0.356 nan 8.210 nan 0.000 0.432 18 G N -0.716 108.182 108.800 0.164 0.000 2.394 18 G HA2 -0.315 3.648 3.960 0.005 0.000 0.215 18 G HA3 -0.315 3.648 3.960 0.005 0.000 0.215 18 G C 1.535 176.561 174.900 0.211 0.000 1.165 18 G CA 0.606 45.802 45.100 0.160 0.000 0.784 18 G HN 0.599 nan 8.290 nan 0.000 0.535 19 W N 1.688 123.030 121.300 0.071 0.000 2.381 19 W HA 0.169 4.834 4.660 0.009 0.000 0.301 19 W C 2.664 179.253 176.519 0.115 0.000 1.205 19 W CA 1.839 59.244 57.345 0.099 0.000 1.285 19 W CB 0.033 29.555 29.460 0.102 0.000 1.133 19 W HN 0.229 nan 8.180 nan 0.000 0.521 20 A N 0.576 123.629 122.820 0.389 0.000 1.902 20 A HA -0.197 4.126 4.320 0.005 0.000 0.217 20 A C 1.888 179.519 177.584 0.079 0.000 1.181 20 A CA 1.973 54.143 52.037 0.222 0.000 0.623 20 A CB -0.695 18.533 19.000 0.381 0.000 0.818 20 A HN 0.356 nan 8.150 nan 0.000 0.443 21 K N -0.282 120.200 120.400 0.136 0.000 2.147 21 K HA -0.139 4.184 4.320 0.005 0.000 0.205 21 K C 1.866 178.498 176.600 0.055 0.000 1.049 21 K CA 1.660 58.023 56.287 0.127 0.000 0.936 21 K CB -0.112 32.449 32.500 0.101 0.000 0.722 21 K HN 0.645 nan 8.250 nan 0.000 0.446 22 E N -0.627 119.553 120.200 -0.033 0.000 2.170 22 E HA -0.140 4.212 4.350 0.005 0.000 0.191 22 E C 1.654 178.137 176.600 -0.195 0.000 0.981 22 E CA 0.450 56.796 56.400 -0.091 0.000 0.830 22 E CB -0.035 29.612 29.700 -0.089 0.000 0.775 22 E HN 0.333 nan 8.360 nan 0.000 0.470 23 Y N 0.389 120.378 120.300 -0.519 0.000 2.165 23 Y HA -0.256 4.298 4.550 0.007 0.000 0.286 23 Y C 1.666 177.254 175.900 -0.520 0.000 1.155 23 Y CA 1.613 59.291 58.100 -0.703 0.000 1.164 23 Y CB -0.139 37.622 38.460 -1.166 0.000 0.978 23 Y HN -0.048 nan 8.280 nan 0.000 0.513 24 F N 0.218 120.190 119.950 0.037 0.000 2.367 24 F HA -0.068 4.460 4.527 0.003 0.000 0.298 24 F C 2.263 178.015 175.800 -0.079 0.000 1.094 24 F CA 0.902 58.904 58.000 0.003 0.000 1.409 24 F CB -0.134 38.870 39.000 0.006 0.000 1.064 24 F HN -0.111 nan 8.300 nan 0.000 0.528 25 K N 0.371 120.806 120.400 0.059 0.000 2.097 25 K HA -0.198 4.125 4.320 0.005 0.000 0.206 25 K C 1.915 178.481 176.600 -0.056 0.000 1.049 25 K CA 1.649 57.941 56.287 0.008 0.000 0.933 25 K CB -0.210 32.286 32.500 -0.008 0.000 0.717 25 K HN 0.473 nan 8.250 nan 0.000 0.442 26 Q N -0.255 119.462 119.800 -0.138 0.000 2.376 26 Q HA 0.061 4.404 4.340 0.005 0.000 0.206 26 Q C 1.591 177.474 176.000 -0.194 0.000 0.921 26 Q CA 0.277 55.983 55.803 -0.163 0.000 0.911 26 Q CB 0.155 28.777 28.738 -0.193 0.000 1.032 26 Q HN -0.031 nan 8.270 nan 0.000 0.510 27 K N 0.929 121.173 120.400 -0.261 0.000 2.167 27 K HA 0.109 4.432 4.320 0.005 0.000 0.203 27 K C 1.823 178.362 176.600 -0.101 0.000 1.052 27 K CA 0.681 56.823 56.287 -0.242 0.000 0.956 27 K CB 0.268 32.550 32.500 -0.363 0.000 0.735 27 K HN 0.298 nan 8.250 nan 0.000 0.451 28 I N 0.525 121.076 120.570 -0.032 0.000 2.556 28 I HA -0.081 4.092 4.170 0.005 0.000 0.251 28 I C 0.501 176.595 176.117 -0.039 0.000 1.105 28 I CA 0.087 61.376 61.300 -0.018 0.000 1.436 28 I CB 0.266 38.296 38.000 0.050 0.000 1.139 28 I HN -0.279 nan 8.210 nan 0.000 0.438 29 V N 2.354 122.249 119.914 -0.031 0.000 2.557 29 V HA 0.126 4.249 4.120 0.005 0.000 0.301 29 V C 1.248 177.315 176.094 -0.044 0.000 1.026 29 V CA 1.402 63.682 62.300 -0.033 0.000 1.137 29 V CB -0.010 31.798 31.823 -0.025 0.000 0.917 29 V HN 0.763 nan 8.190 nan 0.000 0.484 30 G N 3.501 112.275 108.800 -0.045 0.000 2.234 30 G HA2 -0.215 3.748 3.960 0.005 0.000 0.235 30 G HA3 -0.215 3.748 3.960 0.005 0.000 0.235 30 G C 0.170 175.036 174.900 -0.057 0.000 0.997 30 G CA -0.103 44.973 45.100 -0.041 0.000 0.623 30 G HN 0.807 nan 8.290 nan 0.000 0.514 31 V N 2.556 122.424 119.914 -0.076 0.000 2.901 31 V HA 0.459 4.582 4.120 0.005 0.000 0.307 31 V C 0.610 176.627 176.094 -0.129 0.000 1.084 31 V CA 1.183 63.427 62.300 -0.094 0.000 1.184 31 V CB 1.110 32.867 31.823 -0.110 0.000 0.941 31 V HN 0.762 nan 8.190 nan 0.000 0.493 32 E N 2.919 123.036 120.200 -0.138 0.000 2.433 32 E HA 0.822 5.174 4.350 0.005 0.000 0.278 32 E C -0.840 175.635 176.600 -0.209 0.000 0.976 32 E CA -1.041 55.211 56.400 -0.247 0.000 0.793 32 E CB 2.338 31.869 29.700 -0.282 0.000 1.311 32 E HN 0.667 nan 8.360 nan 0.000 0.460 40 K N 0.947 121.455 120.400 0.181 0.000 2.183 40 K HA 0.342 4.665 4.320 0.005 0.000 0.274 40 K C -1.184 175.513 176.600 0.161 0.000 1.009 40 K CA -0.548 55.842 56.287 0.170 0.000 0.888 40 K CB 1.385 33.951 32.500 0.110 0.000 1.078 40 K HN 0.287 nan 8.250 nan 0.000 0.459 41 Y N 0.237 120.443 120.300 -0.157 0.000 2.732 41 Y HA 0.520 5.073 4.550 0.005 0.000 0.342 41 Y C -2.282 173.473 175.900 -0.241 0.000 1.203 41 Y CA -0.892 57.087 58.100 -0.202 0.000 1.092 41 Y CB 1.098 39.425 38.460 -0.222 0.000 1.345 41 Y HN 0.669 nan 8.280 nan 0.000 0.458 42 A N 3.245 125.513 122.820 -0.919 0.000 2.601 42 A HA 0.796 5.119 4.320 0.005 0.000 0.291 42 A C -1.970 175.037 177.584 -0.963 0.000 1.075 42 A CA -0.519 51.046 52.037 -0.788 0.000 0.671 42 A CB 2.091 20.971 19.000 -0.201 0.000 1.277 42 A HN 1.010 nan 8.150 nan 0.000 0.417 43 K N 0.187 120.249 120.400 -0.563 0.000 2.575 43 K HA 0.702 5.024 4.320 0.005 0.000 0.279 43 K C -1.576 174.908 176.600 -0.194 0.000 0.969 43 K CA -0.811 55.256 56.287 -0.366 0.000 0.868 43 K CB 1.299 33.624 32.500 -0.292 0.000 1.457 43 K HN 0.527 nan 8.250 nan 0.000 0.426 44 I N 3.088 123.578 120.570 -0.133 0.000 2.436 44 I HA 0.037 4.209 4.170 0.005 0.000 0.289 44 I C 1.286 177.371 176.117 -0.054 0.000 1.083 44 I CA -0.207 61.046 61.300 -0.078 0.000 1.372 44 I CB 0.943 38.907 38.000 -0.060 0.000 1.408 44 I HN 0.798 nan 8.210 nan 0.000 0.516 45 K N 4.957 125.336 120.400 -0.036 0.000 1.992 45 K HA 0.000 4.323 4.320 0.005 0.000 0.210 45 K C 0.710 177.306 176.600 -0.006 0.000 1.036 45 K CA 0.964 57.239 56.287 -0.019 0.000 0.946 45 K CB 0.242 32.738 32.500 -0.007 0.000 0.742 45 K HN 0.770 nan 8.250 nan 0.000 0.442 46 S N -1.010 114.695 115.700 0.008 0.000 2.740 46 S HA 0.505 4.977 4.470 0.005 0.000 0.300 46 S C -0.832 173.781 174.600 0.022 0.000 1.147 46 S CA -1.105 57.103 58.200 0.013 0.000 0.871 46 S CB 2.147 65.358 63.200 0.018 0.000 1.173 46 S HN -0.047 nan 8.310 nan 0.000 0.510 47 V N 2.760 122.689 119.914 0.025 0.000 2.284 47 V HA 0.315 4.438 4.120 0.005 0.000 0.274 47 V C 1.211 177.322 176.094 0.028 0.000 1.023 47 V CA -0.058 62.260 62.300 0.030 0.000 0.808 47 V CB 0.396 32.243 31.823 0.041 0.000 1.035 47 V HN 1.091 nan 8.190 nan 0.000 0.445 48 S N 2.518 118.237 115.700 0.031 0.000 2.481 48 S HA 0.047 4.519 4.470 0.005 0.000 0.231 48 S C 0.701 175.315 174.600 0.023 0.000 0.996 48 S CA 0.493 58.712 58.200 0.031 0.000 0.942 48 S CB -0.023 63.205 63.200 0.047 0.000 0.768 48 S HN 1.175 nan 8.310 nan 0.000 0.520 49 S N -0.414 115.293 115.700 0.013 0.000 2.608 49 S HA 0.623 5.095 4.470 0.005 0.000 0.285 49 S C -1.543 173.046 174.600 -0.019 0.000 1.108 49 S CA -1.137 57.066 58.200 0.004 0.000 0.858 49 S CB 0.329 63.532 63.200 0.005 0.000 1.077 49 S HN 0.307 nan 8.310 nan 0.000 0.450 50 I N 1.756 122.318 120.570 -0.014 0.000 2.571 50 I HA 0.471 4.644 4.170 0.005 0.000 0.286 50 I C -0.723 175.389 176.117 -0.008 0.000 1.134 50 I CA -0.295 60.984 61.300 -0.036 0.000 1.052 50 I CB 2.090 40.083 38.000 -0.012 0.000 1.237 50 I HN 0.767 nan 8.210 nan 0.000 0.435 51 E N 3.475 123.664 120.200 -0.018 0.000 2.359 51 E HA 0.868 5.221 4.350 0.005 0.000 0.266 51 E C -0.065 176.544 176.600 0.015 0.000 0.920 51 E CA -0.771 55.632 56.400 0.005 0.000 0.788 51 E CB 2.828 32.527 29.700 -0.000 0.000 1.279 51 E HN 0.781 nan 8.360 nan 0.000 0.438 52 G N 1.237 110.057 108.800 0.034 0.000 2.342 52 G HA2 -0.048 3.915 3.960 0.005 0.000 0.220 52 G HA3 -0.048 3.915 3.960 0.005 0.000 0.220 52 G C -1.752 173.196 174.900 0.080 0.000 1.243 52 G CA -0.289 44.842 45.100 0.052 0.000 1.083 52 G HN 0.699 nan 8.290 nan 0.000 0.500 53 D N -1.542 118.926 120.400 0.114 0.000 2.527 53 D HA 0.569 5.212 4.640 0.005 0.000 0.233 53 D C -1.011 175.416 176.300 0.212 0.000 1.063 53 D CA -0.310 53.769 54.000 0.131 0.000 0.880 53 D CB 1.746 42.605 40.800 0.098 0.000 1.457 53 D HN 1.299 nan 8.370 nan 0.000 0.475 54 C N 1.980 121.393 119.300 0.188 0.000 3.102 54 C HA 0.405 4.868 4.460 0.005 0.000 0.363 54 C C -1.285 173.769 174.990 0.108 0.000 1.048 54 C CA -0.158 58.999 59.018 0.231 0.000 1.330 54 C CB -0.261 27.636 27.740 0.262 0.000 1.771 54 C HN 0.643 nan 8.230 nan 0.000 0.526 55 E N 2.615 122.863 120.200 0.081 0.000 2.359 55 E HA 0.679 5.032 4.350 0.005 0.000 0.266 55 E C -1.322 175.264 176.600 -0.024 0.000 0.920 55 E CA -0.844 55.559 56.400 0.005 0.000 0.788 55 E CB 2.532 32.237 29.700 0.008 0.000 1.279 55 E HN 0.333 nan 8.360 nan 0.000 0.438 56 V N 2.293 122.168 119.914 -0.065 0.000 2.349 56 V HA 0.291 4.414 4.120 0.005 0.000 0.284 56 V C -0.599 175.466 176.094 -0.047 0.000 1.014 56 V CA -0.648 61.612 62.300 -0.067 0.000 0.826 56 V CB 0.883 32.645 31.823 -0.102 0.000 1.009 56 V HN 0.596 nan 8.190 nan 0.000 0.431 57 N N 3.335 122.008 118.700 -0.045 0.000 2.459 57 N HA 0.519 5.262 4.740 0.005 0.000 0.288 57 N C -1.054 174.432 175.510 -0.040 0.000 1.186 57 N CA -1.005 52.020 53.050 -0.040 0.000 0.917 57 N CB 1.500 39.960 38.487 -0.045 0.000 1.219 57 N HN 0.494 nan 8.380 nan 0.000 0.525 58 Q N 2.254 122.034 119.800 -0.034 0.000 2.465 58 Q HA 0.426 4.769 4.340 0.005 0.000 0.237 58 Q C -0.470 175.511 176.000 -0.032 0.000 1.051 58 Q CA 0.103 55.888 55.803 -0.031 0.000 0.874 58 Q CB 1.191 29.914 28.738 -0.025 0.000 1.207 58 Q HN 0.530 nan 8.270 nan 0.000 0.508 62 K N -0.985 119.401 120.400 -0.023 0.000 2.373 62 K HA 0.598 4.921 4.320 0.005 0.000 0.274 62 K C -0.975 175.607 176.600 -0.029 0.000 1.024 62 K CA -0.628 55.645 56.287 -0.024 0.000 0.867 62 K CB 2.030 34.517 32.500 -0.023 0.000 1.524 62 K HN -0.033 nan 8.250 nan 0.000 0.406 63 V N 2.918 122.815 119.914 -0.030 0.000 2.852 63 V HA 0.176 4.299 4.120 0.005 0.000 0.359 63 V C 0.530 176.600 176.094 -0.041 0.000 1.244 63 V CA -0.492 61.788 62.300 -0.034 0.000 1.371 63 V CB -1.075 30.728 31.823 -0.032 0.000 1.491 63 V HN 0.588 nan 8.190 nan 0.000 0.603 64 I N -1.180 119.359 120.570 -0.051 0.000 3.466 64 I HA 0.326 4.499 4.170 0.005 0.000 0.272 64 I C 0.253 176.325 176.117 -0.075 0.000 1.305 64 I CA 0.815 62.071 61.300 -0.073 0.000 1.307 64 I CB 0.557 38.490 38.000 -0.112 0.000 1.365 64 I HN 0.385 nan 8.210 nan 0.000 0.629 65 S N 3.081 118.720 115.700 -0.102 0.000 2.582 65 S HA 0.455 4.928 4.470 0.005 0.000 0.287 65 S C -0.724 173.757 174.600 -0.199 0.000 1.146 65 S CA -0.809 57.359 58.200 -0.053 0.000 0.941 65 S CB 0.762 64.016 63.200 0.090 0.000 1.115 65 S HN 0.661 nan 8.310 nan 0.000 0.458 66 L N 5.611 126.663 121.223 -0.284 0.000 3.096 66 L HA 0.454 4.797 4.340 0.005 0.000 0.247 66 L C 0.189 177.041 176.870 -0.031 0.000 1.321 66 L CA -0.733 53.731 54.840 -0.625 0.000 1.044 66 L CB -0.550 41.120 42.059 -0.650 0.000 1.434 66 L HN 0.703 nan 8.230 nan 0.000 0.533 67 F N -1.389 118.658 119.950 0.160 0.000 2.595 67 F HA 0.392 4.918 4.527 -0.001 0.000 0.359 67 F C 0.090 176.057 175.800 0.279 0.000 1.147 67 F CA -0.263 57.867 58.000 0.217 0.000 1.341 67 F CB 0.222 39.378 39.000 0.260 0.000 1.104 67 F HN 0.027 nan 8.300 nan 0.000 0.603 68 D N 4.110 124.718 120.400 0.346 0.000 2.764 68 D HA 0.496 5.139 4.640 0.005 0.000 0.227 68 D C -1.591 174.819 176.300 0.184 0.000 1.347 68 D CA -0.331 53.783 54.000 0.190 0.000 0.953 68 D CB 1.252 42.109 40.800 0.094 0.000 1.476 68 D HN 0.717 nan 8.370 nan 0.000 0.585 69 L N 2.008 123.315 121.223 0.140 0.000 2.371 69 L HA 0.576 4.918 4.340 0.005 0.000 0.262 69 L C -0.162 176.649 176.870 -0.099 0.000 1.006 69 L CA -1.026 53.829 54.840 0.024 0.000 0.818 69 L CB 2.470 44.525 42.059 -0.008 0.000 1.354 69 L HN 0.155 nan 8.230 nan 0.000 0.415 70 K N 2.105 122.441 120.400 -0.106 0.000 2.244 70 K HA 0.784 5.107 4.320 0.005 0.000 0.260 70 K C -1.512 174.987 176.600 -0.168 0.000 0.951 70 K CA -0.368 55.837 56.287 -0.137 0.000 0.826 70 K CB 1.404 33.856 32.500 -0.080 0.000 1.108 70 K HN 0.515 nan 8.250 nan 0.000 0.433 71 I N 2.642 123.085 120.570 -0.212 0.000 2.619 71 I HA 0.261 4.433 4.170 0.005 0.000 0.292 71 I C -0.962 175.093 176.117 -0.104 0.000 1.100 71 I CA -0.727 60.457 61.300 -0.192 0.000 1.043 71 I CB 2.696 40.496 38.000 -0.334 0.000 1.239 71 I HN 0.583 nan 8.210 nan 0.000 0.420 72 T N 5.048 119.573 114.554 -0.048 0.000 2.848 72 T HA 0.623 4.975 4.350 0.005 0.000 0.285 72 T C -0.490 174.222 174.700 0.020 0.000 0.995 72 T CA -0.649 61.450 62.100 -0.002 0.000 0.970 72 T CB 1.967 70.842 68.868 0.012 0.000 0.976 72 T HN 0.417 nan 8.240 nan 0.000 0.441 73 V N 1.386 121.324 119.914 0.040 0.000 2.864 73 V HA 0.759 4.881 4.120 0.005 0.000 0.314 73 V C -0.783 175.340 176.094 0.047 0.000 1.073 73 V CA -1.207 61.118 62.300 0.041 0.000 0.956 73 V CB 1.507 33.354 31.823 0.041 0.000 1.023 73 V HN 0.794 nan 8.190 nan 0.000 0.435 74 L N 4.159 125.412 121.223 0.051 0.000 2.334 74 L HA 0.706 5.048 4.340 0.005 0.000 0.275 74 L C -0.177 176.715 176.870 0.036 0.000 1.036 74 L CA -0.653 54.232 54.840 0.076 0.000 0.807 74 L CB 1.679 43.801 42.059 0.104 0.000 1.231 74 L HN 0.806 nan 8.230 nan 0.000 0.438 75 I N -1.094 119.497 120.570 0.036 0.000 3.042 75 I HA 0.693 4.866 4.170 0.005 0.000 0.310 75 I C -1.091 174.982 176.117 -0.074 0.000 1.117 75 I CA -0.770 60.517 61.300 -0.023 0.000 1.003 75 I CB 2.602 40.595 38.000 -0.011 0.000 1.228 75 I HN 0.566 nan 8.210 nan 0.000 0.443 76 E N 1.004 121.078 120.200 -0.211 0.000 2.390 76 E HA 0.745 5.098 4.350 0.005 0.000 0.277 76 E C -0.764 175.477 176.600 -0.598 0.000 0.939 76 E CA -0.967 55.200 56.400 -0.389 0.000 0.769 76 E CB 2.816 32.403 29.700 -0.188 0.000 1.251 76 E HN 1.067 nan 8.360 nan 0.000 0.450 77 G N 0.916 109.145 108.800 -0.952 0.000 2.341 77 G HA2 0.506 4.469 3.960 0.005 0.000 0.299 77 G HA3 0.506 4.469 3.960 0.005 0.000 0.299 77 G C -1.904 172.729 174.900 -0.445 0.000 1.274 77 G CA -0.539 44.152 45.100 -0.683 0.000 0.853 77 G HN 0.716 nan 8.290 nan 0.000 0.493 78 H N -3.010 116.143 119.070 0.138 0.000 3.037 78 H HA 0.791 5.350 4.556 0.005 0.000 0.336 78 H C -0.598 174.906 175.328 0.294 0.000 1.323 78 H CA -0.301 55.905 56.048 0.264 0.000 1.159 78 H CB 0.878 30.716 29.762 0.127 0.000 1.882 78 H HN 0.668 nan 8.280 nan 0.000 0.535 79 V N -0.093 120.083 119.914 0.437 0.000 5.356 79 V HA 0.462 4.584 4.120 0.005 0.000 0.145 79 V C -0.209 176.018 176.094 0.221 0.000 0.911 79 V CA 0.519 62.987 62.300 0.280 0.000 1.415 79 V CB 0.538 32.456 31.823 0.159 0.000 2.421 79 V HN 1.197 nan 8.190 nan 0.000 0.351 86 A N 0.228 123.042 122.820 -0.009 0.000 2.574 86 A HA 0.639 4.962 4.320 0.005 0.000 0.298 86 A C -2.572 175.028 177.584 0.026 0.000 0.987 86 A CA -0.234 51.800 52.037 -0.005 0.000 0.678 86 A CB 0.746 19.681 19.000 -0.108 0.000 1.296 86 A HN 1.530 nan 8.150 nan 0.000 0.420 87 L N 1.930 123.209 121.223 0.095 0.000 2.528 87 L HA 0.735 5.078 4.340 0.005 0.000 0.267 87 L C -2.794 174.222 176.870 0.243 0.000 0.961 87 L CA -1.513 53.405 54.840 0.129 0.000 0.866 87 L CB 1.763 43.889 42.059 0.112 0.000 1.248 87 L HN 0.479 nan 8.230 nan 0.000 0.404 88 P HA 0.606 nan 4.420 nan 0.000 0.279 88 P C -1.455 176.017 177.300 0.286 0.000 1.282 88 P CA -0.025 63.209 63.100 0.223 0.000 0.788 88 P CB 0.652 32.418 31.700 0.109 0.000 1.139 89 F N -3.786 116.226 119.950 0.105 0.000 2.900 89 F HA 0.628 5.158 4.527 0.004 0.000 0.321 89 F C -1.667 174.190 175.800 0.095 0.000 1.160 89 F CA -0.925 57.128 58.000 0.089 0.000 0.890 89 F CB 1.052 40.089 39.000 0.061 0.000 1.334 89 F HN 0.185 nan 8.300 nan 0.000 0.459 90 E N -0.108 120.301 120.200 0.348 0.000 2.408 90 E HA 0.709 5.061 4.350 0.005 0.000 0.275 90 E C -0.821 176.004 176.600 0.376 0.000 0.935 90 E CA -1.027 55.550 56.400 0.295 0.000 0.775 90 E CB 2.820 32.721 29.700 0.335 0.000 1.277 90 E HN 1.137 nan 8.360 nan 0.000 0.455 91 G N 0.181 109.038 108.800 0.095 0.000 2.490 91 G HA2 0.501 4.464 3.960 0.005 0.000 0.308 91 G HA3 0.501 4.464 3.960 0.005 0.000 0.308 91 G C -1.428 173.221 174.900 -0.419 0.000 1.286 91 G CA -0.167 44.509 45.100 -0.706 0.000 0.825 91 G HN 0.539 nan 8.290 nan 0.000 0.479 92 S N -1.428 113.996 115.700 -0.461 0.000 2.588 92 S HA 0.813 5.286 4.470 0.005 0.000 0.275 92 S C -1.233 173.316 174.600 -0.086 0.000 1.130 92 S CA -0.776 57.346 58.200 -0.132 0.000 0.855 92 S CB 1.979 65.173 63.200 -0.010 0.000 1.116 92 S HN 0.812 nan 8.310 nan 0.000 0.472 93 I N 2.148 122.717 120.570 -0.001 0.000 2.468 93 I HA 0.400 4.573 4.170 0.005 0.000 0.285 93 I C -0.511 175.642 176.117 0.059 0.000 1.039 93 I CA -0.475 60.853 61.300 0.048 0.000 1.074 93 I CB 1.743 39.804 38.000 0.100 0.000 1.228 93 I HN 0.755 nan 8.210 nan 0.000 0.436 94 N N 5.800 124.523 118.700 0.038 0.000 2.430 94 N HA 0.510 5.252 4.740 0.005 0.000 0.292 94 N C -1.465 174.017 175.510 -0.046 0.000 1.051 94 N CA -0.370 52.678 53.050 -0.004 0.000 0.917 94 N CB 2.214 40.691 38.487 -0.017 0.000 1.164 94 N HN 0.251 nan 8.380 nan 0.000 0.484 95 V N 6.055 125.894 119.914 -0.125 0.000 2.325 95 V HA 0.295 4.417 4.120 0.005 0.000 0.280 95 V C -1.371 174.578 176.094 -0.241 0.000 1.016 95 V CA -1.304 60.828 62.300 -0.280 0.000 0.818 95 V CB 1.459 33.028 31.823 -0.424 0.000 1.019 95 V HN 0.679 nan 8.190 nan 0.000 0.434 96 P HA -0.094 nan 4.420 nan 0.000 0.220 96 P C 0.330 177.539 177.300 -0.151 0.000 1.148 96 P CA 1.035 64.050 63.100 -0.142 0.000 0.803 96 P CB 0.903 32.538 31.700 -0.108 0.000 0.782 97 E N -0.224 119.863 120.200 -0.188 0.000 2.317 97 E HA 0.369 4.721 4.350 0.005 0.000 0.270 97 E C -1.831 174.686 176.600 -0.139 0.000 0.899 97 E CA -0.589 55.718 56.400 -0.154 0.000 0.814 97 E CB 2.054 31.673 29.700 -0.135 0.000 1.296 97 E HN -0.320 nan 8.360 nan 0.000 0.404 98 V N 3.384 123.225 119.914 -0.122 0.000 2.326 98 V HA 0.791 4.914 4.120 0.005 0.000 0.281 98 V C -0.182 176.047 176.094 0.225 0.000 1.015 98 V CA -0.232 62.077 62.300 0.015 0.000 0.823 98 V CB 0.826 32.440 31.823 -0.348 0.000 1.009 98 V HN 0.735 nan 8.190 nan 0.000 0.436 99 A N 3.670 126.563 122.820 0.122 0.000 2.532 99 A HA 0.787 5.110 4.320 0.005 0.000 0.290 99 A C 0.356 177.495 177.584 -0.742 0.000 1.143 99 A CA -0.593 51.276 52.037 -0.280 0.000 0.728 99 A CB 1.031 19.850 19.000 -0.303 0.000 1.317 99 A HN 0.890 nan 8.150 nan 0.000 0.414 100 F N 0.587 119.675 119.950 -1.436 0.000 2.192 100 F HA -0.173 4.353 4.527 -0.001 0.000 0.301 100 F C 1.163 176.761 175.800 -0.337 0.000 1.079 100 F CA 2.014 59.404 58.000 -1.016 0.000 1.303 100 F CB -0.167 38.424 39.000 -0.682 0.000 1.024 100 F HN 0.446 nan 8.300 nan 0.000 0.494 101 D N -0.171 119.461 120.400 -1.279 0.000 2.424 101 D HA 0.102 4.744 4.640 0.005 0.000 0.220 101 D C -0.010 176.010 176.300 -0.466 0.000 1.150 101 D CA -0.138 53.355 54.000 -0.846 0.000 0.831 101 D CB -0.492 39.616 40.800 -1.154 0.000 0.981 101 D HN 0.214 nan 8.370 nan 0.000 0.500 102 S N 0.879 116.358 115.700 -0.369 0.000 2.562 102 S HA 0.124 4.597 4.470 0.005 0.000 0.281 102 S C 0.464 174.921 174.600 -0.239 0.000 1.333 102 S CA -0.329 57.661 58.200 -0.349 0.000 1.052 102 S CB 1.467 64.399 63.200 -0.447 0.000 0.884 102 S HN 0.165 nan 8.310 nan 0.000 0.506 103 E N 0.730 120.761 120.200 -0.281 0.000 2.284 103 E HA 0.421 4.774 4.350 0.005 0.000 0.255 103 E C 1.135 177.638 176.600 -0.160 0.000 1.052 103 E CA -0.614 55.704 56.400 -0.136 0.000 0.904 103 E CB 0.790 30.426 29.700 -0.107 0.000 1.217 103 E HN 0.580 nan 8.360 nan 0.000 0.438 104 A N 0.761 123.606 122.820 0.041 0.000 1.930 104 A HA -0.168 4.155 4.320 0.005 0.000 0.217 104 A C 2.042 179.722 177.584 0.161 0.000 1.175 104 A CA 2.104 54.266 52.037 0.209 0.000 0.627 104 A CB -0.602 18.515 19.000 0.195 0.000 0.815 104 A HN 0.516 nan 8.150 nan 0.000 0.443 105 S N -0.644 115.083 115.700 0.045 0.000 2.561 105 S HA 0.002 4.475 4.470 0.005 0.000 0.225 105 S C 1.687 176.266 174.600 -0.034 0.000 0.977 105 S CA 1.002 59.231 58.200 0.048 0.000 0.926 105 S CB -0.276 62.938 63.200 0.023 0.000 0.769 105 S HN 0.404 nan 8.310 nan 0.000 0.533 106 S N 0.777 116.347 115.700 -0.218 0.000 2.383 106 S HA 0.078 4.550 4.470 0.005 0.000 0.227 106 S C 0.138 174.558 174.600 -0.301 0.000 1.026 106 S CA 0.343 58.349 58.200 -0.324 0.000 0.981 106 S CB -0.499 62.401 63.200 -0.501 0.000 0.818 106 S HN 0.701 nan 8.310 nan 0.000 0.472 107 Y N 2.554 122.833 120.300 -0.035 0.000 2.712 107 Y HA 0.145 4.697 4.550 0.003 0.000 0.333 107 Y C 0.952 176.657 175.900 -0.326 0.000 1.225 107 Y CA -0.231 57.734 58.100 -0.226 0.000 1.499 107 Y CB 0.225 38.587 38.460 -0.164 0.000 1.288 107 Y HN 0.096 nan 8.280 nan 0.000 0.575 108 Q N 3.520 123.104 119.800 -0.360 0.000 2.312 108 Q HA 0.421 4.763 4.340 0.005 0.000 0.263 108 Q C -1.478 174.229 176.000 -0.487 0.000 0.995 108 Q CA -0.713 54.939 55.803 -0.252 0.000 0.853 108 Q CB 1.990 30.646 28.738 -0.136 0.000 1.300 108 Q HN 0.601 nan 8.270 nan 0.000 0.448 109 F N 0.937 120.919 119.950 0.053 0.000 2.445 109 F HA 0.181 4.711 4.527 0.004 0.000 0.348 109 F C 0.176 175.980 175.800 0.007 0.000 1.125 109 F CA -1.129 56.894 58.000 0.039 0.000 0.983 109 F CB 1.412 40.443 39.000 0.051 0.000 1.198 109 F HN 0.330 nan 8.300 nan 0.000 0.436 110 D N 4.646 125.118 120.400 0.119 0.000 2.456 110 D HA 0.334 4.977 4.640 0.005 0.000 0.219 110 D C -0.376 175.949 176.300 0.042 0.000 1.126 110 D CA -0.089 53.946 54.000 0.058 0.000 0.890 110 D CB 0.407 41.216 40.800 0.014 0.000 1.025 110 D HN 0.391 nan 8.370 nan 0.000 0.511 111 I N 2.754 123.342 120.570 0.030 0.000 2.379 111 I HA 0.133 4.306 4.170 0.005 0.000 0.290 111 I C 0.395 176.464 176.117 -0.080 0.000 1.063 111 I CA -0.131 61.156 61.300 -0.022 0.000 1.351 111 I CB 1.032 39.012 38.000 -0.033 0.000 1.410 111 I HN 0.233 nan 8.210 nan 0.000 0.505 112 S N 7.002 122.614 115.700 -0.147 0.000 2.454 112 S HA 0.585 5.058 4.470 0.005 0.000 0.306 112 S C -0.347 174.040 174.600 -0.355 0.000 1.100 112 S CA -0.543 57.514 58.200 -0.238 0.000 1.087 112 S CB 1.115 64.138 63.200 -0.296 0.000 1.019 112 S HN 0.280 nan 8.310 nan 0.000 0.480 113 I N 4.211 124.618 120.570 -0.273 0.000 2.382 113 I HA 0.317 4.490 4.170 0.005 0.000 0.285 113 I C -0.384 175.664 176.117 -0.114 0.000 1.007 113 I CA -0.640 60.532 61.300 -0.213 0.000 1.142 113 I CB 0.516 38.381 38.000 -0.225 0.000 1.289 113 I HN 0.588 nan 8.210 nan 0.000 0.453 114 F N 5.728 125.730 119.950 0.088 0.000 2.607 114 F HA 0.017 4.547 4.527 0.005 0.000 0.374 114 F C 1.321 177.155 175.800 0.057 0.000 1.104 114 F CA -0.275 57.765 58.000 0.068 0.000 1.296 114 F CB 0.307 39.353 39.000 0.077 0.000 1.085 114 F HN 0.405 nan 8.300 nan 0.000 0.584 115 K N 1.825 122.378 120.400 0.255 0.000 4.116 115 K HA -0.278 4.044 4.320 0.005 0.000 0.277 115 K C -0.097 176.566 176.600 0.106 0.000 0.835 115 K CA 0.388 56.760 56.287 0.141 0.000 0.740 115 K CB -0.993 31.578 32.500 0.119 0.000 1.714 115 K HN 0.658 nan 8.250 nan 0.000 0.433 116 E N 1.067 121.309 120.200 0.069 0.000 2.371 116 E HA 0.221 4.574 4.350 0.005 0.000 0.257 116 E C 0.201 176.812 176.600 0.017 0.000 1.134 116 E CA 0.140 56.555 56.400 0.024 0.000 0.919 116 E CB 0.879 30.566 29.700 -0.021 0.000 1.025 116 E HN 0.449 nan 8.360 nan 0.000 0.438 117 T N -1.595 112.960 114.554 0.002 0.000 2.868 117 T HA 0.138 4.491 4.350 0.005 0.000 0.306 117 T C 0.885 175.579 174.700 -0.009 0.000 1.224 117 T CA -0.196 61.907 62.100 0.005 0.000 1.012 117 T CB 1.229 70.108 68.868 0.018 0.000 1.221 117 T HN 0.402 nan 8.240 nan 0.000 0.499 118 S N 0.520 116.216 115.700 -0.005 0.000 2.441 118 S HA -0.225 4.248 4.470 0.005 0.000 0.242 118 S C 1.275 175.868 174.600 -0.011 0.000 1.018 118 S CA 1.671 59.865 58.200 -0.010 0.000 0.988 118 S CB -0.759 62.439 63.200 -0.004 0.000 0.778 118 S HN 0.830 nan 8.310 nan 0.000 0.498 119 E N 1.289 121.487 120.200 -0.004 0.000 2.122 119 E HA 0.221 4.574 4.350 0.005 0.000 0.190 119 E C 1.690 178.283 176.600 -0.012 0.000 0.977 119 E CA 0.603 57.004 56.400 0.001 0.000 0.820 119 E CB -0.291 29.419 29.700 0.016 0.000 0.770 119 E HN 0.491 nan 8.360 nan 0.000 0.462 120 L N 1.580 122.787 121.223 -0.027 0.000 2.622 120 L HA -0.014 4.328 4.340 0.005 0.000 0.233 120 L C 1.695 178.487 176.870 -0.130 0.000 1.156 120 L CA 0.386 55.177 54.840 -0.081 0.000 0.866 120 L CB -0.521 41.481 42.059 -0.095 0.000 0.980 120 L HN 0.147 nan 8.230 nan 0.000 0.448 121 S N -1.176 114.475 115.700 -0.082 0.000 2.711 121 S HA -0.077 4.396 4.470 0.005 0.000 0.237 121 S C 1.249 175.797 174.600 -0.087 0.000 0.971 121 S CA 0.562 58.713 58.200 -0.082 0.000 0.964 121 S CB -0.166 63.005 63.200 -0.050 0.000 0.775 121 S HN 0.386 nan 8.310 nan 0.000 0.540 122 E N -0.150 119.988 120.200 -0.102 0.000 2.539 122 E HA 0.412 4.764 4.350 0.005 0.000 0.215 122 E C 1.777 178.302 176.600 -0.124 0.000 0.965 122 E CA 0.618 56.969 56.400 -0.082 0.000 1.019 122 E CB 0.344 30.023 29.700 -0.034 0.000 1.059 122 E HN 0.552 nan 8.360 nan 0.000 0.496 123 A N 1.841 124.511 122.820 -0.249 0.000 1.832 123 A HA -0.183 4.139 4.320 0.005 0.000 0.214 123 A C 2.049 179.483 177.584 -0.250 0.000 1.200 123 A CA 1.476 53.275 52.037 -0.397 0.000 0.610 123 A CB -0.268 18.111 19.000 -1.035 0.000 0.842 123 A HN 0.076 nan 8.150 nan 0.000 0.444 124 K N -0.494 119.764 120.400 -0.237 0.000 2.044 124 K HA -0.145 4.178 4.320 0.005 0.000 0.210 124 K C -0.610 175.928 176.600 -0.103 0.000 1.049 124 K CA 1.934 58.131 56.287 -0.150 0.000 0.927 124 K CB -1.242 31.181 32.500 -0.128 0.000 0.713 124 K HN 0.348 nan 8.250 nan 0.000 0.443 125 P HA -0.178 nan 4.420 nan 0.000 0.218 125 P C 1.263 178.527 177.300 -0.061 0.000 1.148 125 P CA 0.834 63.896 63.100 -0.063 0.000 0.822 125 P CB 0.082 31.752 31.700 -0.051 0.000 0.784 126 L N -0.422 120.763 121.223 -0.064 0.000 1.976 126 L HA -0.136 4.207 4.340 0.005 0.000 0.209 126 L C 2.172 179.003 176.870 -0.066 0.000 1.071 126 L CA 1.845 56.657 54.840 -0.047 0.000 0.746 126 L CB -1.359 40.686 42.059 -0.023 0.000 0.890 126 L HN -0.142 nan 8.230 nan 0.000 0.432 127 I N -0.445 120.079 120.570 -0.075 0.000 2.194 127 I HA -0.338 3.835 4.170 0.005 0.000 0.246 127 I C 2.678 178.719 176.117 -0.127 0.000 1.093 127 I CA 1.497 62.740 61.300 -0.096 0.000 1.355 127 I CB -0.444 37.509 38.000 -0.079 0.000 1.046 127 I HN 0.297 nan 8.210 nan 0.000 0.413 128 R N 0.648 121.081 120.500 -0.110 0.000 2.081 128 R HA -0.142 4.201 4.340 0.005 0.000 0.235 128 R C 2.597 178.828 176.300 -0.114 0.000 1.131 128 R CA 1.901 57.928 56.100 -0.121 0.000 0.960 128 R CB -0.572 29.681 30.300 -0.078 0.000 0.856 128 R HN 0.508 nan 8.270 nan 0.000 0.436 129 S N 0.381 116.031 115.700 -0.083 0.000 2.387 129 S HA -0.061 4.412 4.470 0.005 0.000 0.226 129 S C 1.704 176.260 174.600 -0.072 0.000 1.026 129 S CA 0.802 58.962 58.200 -0.066 0.000 0.972 129 S CB 0.138 63.311 63.200 -0.044 0.000 0.814 129 S HN 0.216 nan 8.310 nan 0.000 0.477 130 E N -0.151 119.998 120.200 -0.084 0.000 2.391 130 E HA 0.284 4.637 4.350 0.005 0.000 0.206 130 E C 1.752 178.283 176.600 -0.116 0.000 0.851 130 E CA 0.095 56.445 56.400 -0.083 0.000 1.059 130 E CB -0.099 29.564 29.700 -0.061 0.000 1.065 130 E HN 0.411 nan 8.360 nan 0.000 0.512 131 L N 1.219 122.353 121.223 -0.148 0.000 2.084 131 L HA 0.045 4.388 4.340 0.005 0.000 0.202 131 L C 2.179 178.902 176.870 -0.244 0.000 1.074 131 L CA 1.345 56.078 54.840 -0.179 0.000 0.757 131 L CB -0.790 41.163 42.059 -0.176 0.000 0.918 131 L HN 0.017 nan 8.230 nan 0.000 0.444 132 L N 0.820 121.843 121.223 -0.333 0.000 2.021 132 L HA -0.180 4.163 4.340 0.005 0.000 0.215 132 L C -0.212 176.426 176.870 -0.387 0.000 1.074 132 L CA 1.738 56.231 54.840 -0.580 0.000 0.760 132 L CB -2.471 39.144 42.059 -0.740 0.000 0.889 132 L HN 0.305 nan 8.230 nan 0.000 0.433 133 P HA -0.165 nan 4.420 nan 0.000 0.222 133 P C 1.092 178.334 177.300 -0.096 0.000 1.147 133 P CA 1.461 64.495 63.100 -0.111 0.000 0.790 133 P CB -0.005 31.652 31.700 -0.071 0.000 0.780 134 K N -0.813 119.505 120.400 -0.137 0.000 2.314 134 K HA 0.129 4.451 4.320 0.005 0.000 0.198 134 K C 2.206 178.689 176.600 -0.196 0.000 1.045 134 K CA 0.351 56.561 56.287 -0.128 0.000 0.988 134 K CB -0.209 32.218 32.500 -0.122 0.000 0.783 134 K HN 0.147 nan 8.250 nan 0.000 0.484 135 L N 0.611 121.678 121.223 -0.260 0.000 2.072 135 L HA -0.088 4.255 4.340 0.005 0.000 0.205 135 L C 2.379 178.969 176.870 -0.468 0.000 1.079 135 L CA 1.157 55.742 54.840 -0.425 0.000 0.752 135 L CB -0.323 41.573 42.059 -0.272 0.000 0.906 135 L HN 0.156 nan 8.230 nan 0.000 0.436 136 R N 0.344 120.789 120.500 -0.092 0.000 2.083 136 R HA -0.224 4.119 4.340 0.005 0.000 0.237 136 R C 2.332 178.666 176.300 0.058 0.000 1.137 136 R CA 1.922 58.090 56.100 0.112 0.000 0.951 136 R CB -0.452 30.021 30.300 0.288 0.000 0.851 136 R HN 0.584 nan 8.270 nan 0.000 0.434 137 Q N 0.503 120.315 119.800 0.020 0.000 2.167 137 Q HA -0.125 4.217 4.340 0.005 0.000 0.202 137 Q C 2.044 178.077 176.000 0.055 0.000 0.970 137 Q CA 1.349 57.190 55.803 0.063 0.000 0.855 137 Q CB -0.320 28.441 28.738 0.038 0.000 0.911 137 Q HN 0.382 nan 8.270 nan 0.000 0.438 138 I N 0.282 120.811 120.570 -0.069 0.000 2.179 138 I HA -0.230 3.943 4.170 0.005 0.000 0.242 138 I C 1.931 178.155 176.117 0.178 0.000 1.088 138 I CA 1.133 62.421 61.300 -0.021 0.000 1.357 138 I CB -0.317 37.563 38.000 -0.200 0.000 1.051 138 I HN 0.078 nan 8.210 nan 0.000 0.409 139 F N 0.949 120.960 119.950 0.102 0.000 2.161 139 F HA -0.224 4.304 4.527 0.003 0.000 0.300 139 F C 2.707 178.694 175.800 0.312 0.000 1.089 139 F CA 1.100 59.156 58.000 0.093 0.000 1.282 139 F CB -1.102 37.538 39.000 -0.600 0.000 1.010 139 F HN 0.137 nan 8.300 nan 0.000 0.485 140 Q N -0.167 119.905 119.800 0.453 0.000 2.226 140 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 140 Q C 2.150 178.368 176.000 0.363 0.000 0.975 140 Q CA 1.225 57.299 55.803 0.452 0.000 0.866 140 Q CB -0.366 28.589 28.738 0.362 0.000 0.915 140 Q HN 0.438 nan 8.270 nan 0.000 0.440 141 Q N -0.227 119.774 119.800 0.335 0.000 2.212 141 Q HA -0.067 4.276 4.340 0.005 0.000 0.199 141 Q C 1.615 177.795 176.000 0.300 0.000 0.950 141 Q CA 0.552 56.523 55.803 0.281 0.000 0.863 141 Q CB -0.361 28.528 28.738 0.252 0.000 0.944 141 Q HN 0.287 nan 8.270 nan 0.000 0.465 142 F N 0.052 120.117 119.950 0.191 0.000 2.120 142 F HA -0.125 4.409 4.527 0.012 0.000 0.300 142 F C 1.757 177.499 175.800 -0.097 0.000 1.095 142 F CA 2.177 60.128 58.000 -0.082 0.000 1.249 142 F CB -0.765 38.216 39.000 -0.030 0.000 0.995 142 F HN 0.142 nan 8.300 nan 0.000 0.480 143 G N 0.152 108.886 108.800 -0.111 0.000 2.418 143 G HA2 -0.271 3.692 3.960 0.005 0.000 0.217 143 G HA3 -0.271 3.692 3.960 0.005 0.000 0.217 143 G C 1.729 176.558 174.900 -0.119 0.000 1.158 143 G CA 0.993 46.008 45.100 -0.142 0.000 0.771 143 G HN 0.393 nan 8.290 nan 0.000 0.545 144 K N 0.339 120.744 120.400 0.007 0.000 1.985 144 K HA -0.074 4.249 4.320 0.005 0.000 0.210 144 K C 2.243 178.829 176.600 -0.023 0.000 1.047 144 K CA 1.487 57.788 56.287 0.023 0.000 0.932 144 K CB -0.229 32.319 32.500 0.079 0.000 0.716 144 K HN 0.081 nan 8.250 nan 0.000 0.439 145 D N 0.875 121.278 120.400 0.005 0.000 2.149 145 D HA -0.169 4.474 4.640 0.005 0.000 0.198 145 D C 1.762 178.030 176.300 -0.054 0.000 0.990 145 D CA 0.763 54.812 54.000 0.081 0.000 0.839 145 D CB -0.238 40.739 40.800 0.294 0.000 0.948 145 D HN -0.001 nan 8.370 nan 0.000 0.460 146 L N 0.251 121.269 121.223 -0.342 0.000 2.012 146 L HA -0.123 4.219 4.340 0.005 0.000 0.210 146 L C 2.021 178.671 176.870 -0.366 0.000 1.073 146 L CA 1.542 56.034 54.840 -0.580 0.000 0.748 146 L CB -0.478 41.026 42.059 -0.925 0.000 0.891 146 L HN 0.052 nan 8.230 nan 0.000 0.431 147 L N -0.699 120.390 121.223 -0.223 0.000 2.068 147 L HA 0.009 4.351 4.340 0.005 0.000 0.204 147 L C 2.182 178.995 176.870 -0.094 0.000 1.076 147 L CA 0.876 55.642 54.840 -0.124 0.000 0.753 147 L CB -0.838 41.183 42.059 -0.064 0.000 0.910 147 L HN 0.264 nan 8.230 nan 0.000 0.439 148 A N -1.017 121.759 122.820 -0.072 0.000 2.176 148 A HA 0.030 4.353 4.320 0.005 0.000 0.214 148 A C 1.384 178.922 177.584 -0.078 0.000 1.327 148 A CA 1.146 53.153 52.037 -0.049 0.000 1.015 148 A CB -0.693 18.301 19.000 -0.009 0.000 0.818 148 A HN 0.435 nan 8.150 nan 0.000 0.500 149 T N -2.708 111.758 114.554 -0.147 0.000 3.074 149 T HA 0.150 4.503 4.350 0.005 0.000 0.258 149 T C 0.696 175.077 174.700 -0.532 0.000 0.891 149 T CA 0.417 62.344 62.100 -0.289 0.000 0.867 149 T CB 0.077 68.742 68.868 -0.339 0.000 1.261 149 T HN 0.642 nan 8.240 nan 0.000 0.537 150 H N -0.701 118.173 119.070 -0.326 0.000 3.650 150 H HA 0.459 5.016 4.556 0.002 0.000 0.260 150 H C 1.793 177.011 175.328 -0.182 0.000 1.194 150 H CA 0.237 56.120 56.048 -0.273 0.000 1.135 150 H CB 0.510 30.062 29.762 -0.350 0.000 1.612 150 H HN 0.292 nan 8.280 nan 0.000 0.703 151 G N 0.066 108.834 108.800 -0.053 0.000 2.645 151 G HA2 -0.099 3.863 3.960 0.005 0.000 0.207 151 G HA3 -0.099 3.863 3.960 0.005 0.000 0.207 151 G C 1.115 175.987 174.900 -0.048 0.000 1.145 151 G CA -0.080 44.990 45.100 -0.048 0.000 0.831 151 G HN 0.272 nan 8.290 nan 0.000 0.563 152 N N 1.325 119.993 118.700 -0.054 0.000 2.571 152 N HA 0.162 4.905 4.740 0.005 0.000 0.189 152 N C 0.990 176.468 175.510 -0.054 0.000 1.154 152 N CA 0.250 53.273 53.050 -0.045 0.000 0.907 152 N CB -0.005 38.458 38.487 -0.040 0.000 0.977 152 N HN 0.525 nan 8.380 nan 0.000 0.449 153 D N 0.000 120.357 120.400 -0.072 0.000 6.856 153 D HA 0.000 4.643 4.640 0.005 0.000 0.175 153 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 153 D CB 0.000 40.729 40.800 -0.119 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683