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 2bs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSVQTAATSW GTVPSIRVYT ANNGKITERC WDGKGWYTGA FNEPGDNVSV DATA SEQUENCE TSWLVGSAIH IRVYASTGTT TTEWCWGGNG WTKSAYTAT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 S N -0.184 115.513 115.700 -0.005 0.000 2.596 2 S HA 0.792 5.268 4.470 0.010 0.000 0.270 2 S C -0.081 174.516 174.600 -0.006 0.000 1.155 2 S CA -0.322 57.873 58.200 -0.009 0.000 0.827 2 S CB 0.755 63.948 63.200 -0.011 0.000 1.130 2 S HN 2.207 nan 8.310 nan 0.000 0.467 3 V N -0.045 119.862 119.914 -0.011 0.000 3.432 3 V HA 0.542 4.668 4.120 0.010 0.000 0.304 3 V C -0.028 176.064 176.094 -0.004 0.000 1.107 3 V CA -0.143 62.152 62.300 -0.008 0.000 1.153 3 V CB 0.654 32.466 31.823 -0.018 0.000 1.072 3 V HN 1.055 nan 8.190 nan 0.000 0.485 4 Q N 1.788 121.591 119.800 0.006 0.000 2.304 4 Q HA 0.476 4.822 4.340 0.010 0.000 0.270 4 Q C -0.706 175.307 176.000 0.021 0.000 1.035 4 Q CA -0.206 55.606 55.803 0.014 0.000 0.781 4 Q CB 2.079 30.831 28.738 0.023 0.000 1.261 4 Q HN 1.201 nan 8.270 nan 0.000 0.444 5 T N 0.274 114.838 114.554 0.018 0.000 2.950 5 T HA 0.963 5.319 4.350 0.010 0.000 0.288 5 T C -0.592 174.142 174.700 0.056 0.000 1.035 5 T CA -0.533 61.585 62.100 0.030 0.000 1.028 5 T CB 1.855 70.720 68.868 -0.006 0.000 1.109 5 T HN 0.611 nan 8.240 nan 0.000 0.514 6 A N 0.488 123.367 122.820 0.100 0.000 2.475 6 A HA 0.955 5.281 4.320 0.010 0.000 0.301 6 A C -0.638 177.057 177.584 0.185 0.000 1.059 6 A CA -0.753 51.361 52.037 0.128 0.000 0.710 6 A CB 1.449 20.523 19.000 0.123 0.000 1.288 6 A HN 1.683 nan 8.150 nan 0.000 0.408 7 A N 0.338 123.257 122.820 0.164 0.000 2.475 7 A HA 0.928 5.254 4.320 0.010 0.000 0.301 7 A C -0.446 177.259 177.584 0.201 0.000 1.059 7 A CA -0.227 51.914 52.037 0.174 0.000 0.710 7 A CB 1.791 20.849 19.000 0.097 0.000 1.288 7 A HN 1.471 nan 8.150 nan 0.000 0.408 8 T N 0.008 114.708 114.554 0.244 0.000 2.883 8 T HA 0.805 5.161 4.350 0.010 0.000 0.301 8 T C -0.739 174.112 174.700 0.250 0.000 1.158 8 T CA 0.311 62.573 62.100 0.271 0.000 1.007 8 T CB 1.351 70.423 68.868 0.340 0.000 1.186 8 T HN 1.972 nan 8.240 nan 0.000 0.499 9 S N 1.331 117.193 115.700 0.270 0.000 2.570 9 S HA 0.894 5.370 4.470 0.010 0.000 0.270 9 S C -1.779 173.035 174.600 0.356 0.000 1.149 9 S CA -1.007 57.281 58.200 0.147 0.000 0.837 9 S CB 1.437 64.650 63.200 0.022 0.000 1.124 9 S HN 1.074 nan 8.310 nan 0.000 0.465 10 W N -0.493 120.842 121.300 0.059 0.000 3.137 10 W HA 0.787 5.458 4.660 0.018 0.000 0.324 10 W C 0.258 176.807 176.519 0.049 0.000 1.253 10 W CA -0.276 57.103 57.345 0.056 0.000 1.183 10 W CB 0.144 29.633 29.460 0.048 0.000 1.424 10 W HN 1.740 nan 8.180 nan 0.000 0.566 11 G N 0.841 109.814 108.800 0.288 0.000 2.633 11 G HA2 -0.065 3.900 3.960 0.010 0.000 0.263 11 G HA3 -0.065 3.900 3.960 0.010 0.000 0.263 11 G C 0.580 175.519 174.900 0.066 0.000 1.310 11 G CA 1.599 46.793 45.100 0.157 0.000 0.914 11 G HN 1.747 nan 8.290 nan 0.000 0.569 12 T N -2.751 111.829 114.554 0.044 0.000 3.044 12 T HA 0.422 4.778 4.350 0.010 0.000 0.260 12 T C 2.163 176.870 174.700 0.011 0.000 1.019 12 T CA 1.294 63.410 62.100 0.027 0.000 0.921 12 T CB 0.572 69.461 68.868 0.034 0.000 1.053 12 T HN 0.832 nan 8.240 nan 0.000 0.533 13 V N 2.864 122.774 119.914 -0.005 0.000 2.255 13 V HA 0.027 4.152 4.120 0.010 0.000 0.247 13 V C -0.359 175.762 176.094 0.045 0.000 1.051 13 V CA 1.435 63.735 62.300 -0.000 0.000 1.018 13 V CB -1.408 30.388 31.823 -0.045 0.000 0.641 13 V HN 0.589 nan 8.190 nan 0.000 0.445 14 P HA 0.300 nan 4.420 nan 0.000 0.287 14 P C -0.835 176.352 177.300 -0.188 0.000 1.296 14 P CA -0.251 62.789 63.100 -0.100 0.000 0.811 14 P CB 1.414 33.050 31.700 -0.107 0.000 1.211 15 S N -0.557 114.801 115.700 -0.569 0.000 2.541 15 S HA 0.556 5.032 4.470 0.010 0.000 0.283 15 S C 0.229 174.330 174.600 -0.833 0.000 1.196 15 S CA -0.452 57.230 58.200 -0.863 0.000 1.062 15 S CB -0.042 62.216 63.200 -1.571 0.000 1.009 15 S HN 0.237 nan 8.310 nan 0.000 0.502 16 I N 2.769 123.033 120.570 -0.509 0.000 2.647 16 I HA 0.534 4.710 4.170 0.010 0.000 0.295 16 I C -0.450 175.582 176.117 -0.142 0.000 1.078 16 I CA -0.901 60.246 61.300 -0.255 0.000 1.048 16 I CB 1.691 39.657 38.000 -0.057 0.000 1.239 16 I HN 0.262 nan 8.210 nan 0.000 0.421 17 R N 4.666 125.175 120.500 0.015 0.000 2.513 17 R HA 0.635 4.980 4.340 0.010 0.000 0.301 17 R C -1.348 174.893 176.300 -0.099 0.000 0.968 17 R CA -0.866 55.209 56.100 -0.042 0.000 0.872 17 R CB 2.383 32.718 30.300 0.059 0.000 1.177 17 R HN 0.330 nan 8.270 nan 0.000 0.444 18 V N 4.594 124.365 119.914 -0.239 0.000 2.384 18 V HA 0.404 4.529 4.120 0.010 0.000 0.287 18 V C -0.859 174.941 176.094 -0.491 0.000 1.020 18 V CA -0.832 61.331 62.300 -0.229 0.000 0.850 18 V CB 1.107 32.836 31.823 -0.156 0.000 0.987 18 V HN 0.536 nan 8.190 nan 0.000 0.436 19 Y N 1.995 122.268 120.300 -0.046 0.000 2.330 19 Y HA 0.626 5.182 4.550 0.011 0.000 0.336 19 Y C 0.735 176.607 175.900 -0.047 0.000 1.036 19 Y CA -0.554 57.504 58.100 -0.071 0.000 1.125 19 Y CB 1.966 40.341 38.460 -0.141 0.000 1.194 19 Y HN 0.521 nan 8.280 nan 0.000 0.469 20 T N 2.653 117.243 114.554 0.060 0.000 2.840 20 T HA 0.641 4.996 4.350 0.010 0.000 0.287 20 T C -0.489 174.241 174.700 0.048 0.000 0.991 20 T CA -0.797 61.321 62.100 0.030 0.000 0.964 20 T CB 1.033 69.887 68.868 -0.024 0.000 0.954 20 T HN 0.734 nan 8.240 nan 0.000 0.438 21 A N 3.708 126.557 122.820 0.048 0.000 2.309 21 A HA 0.683 5.009 4.320 0.010 0.000 0.290 21 A C 0.150 177.745 177.584 0.019 0.000 1.206 21 A CA -0.464 51.597 52.037 0.041 0.000 0.850 21 A CB 0.015 19.045 19.000 0.049 0.000 1.118 21 A HN 0.644 nan 8.150 nan 0.000 0.523 22 N N 2.257 120.964 118.700 0.011 0.000 2.549 22 N HA 0.138 4.884 4.740 0.010 0.000 0.290 22 N C -0.413 175.096 175.510 -0.000 0.000 1.122 22 N CA -0.241 52.809 53.050 0.000 0.000 0.885 22 N CB 0.724 39.205 38.487 -0.010 0.000 1.455 22 N HN 0.632 nan 8.380 nan 0.000 0.521 23 N N 3.181 121.882 118.700 0.002 0.000 2.727 23 N HA -0.191 4.554 4.740 0.010 0.000 0.249 23 N C 0.705 176.218 175.510 0.004 0.000 1.048 23 N CA 2.213 55.264 53.050 0.002 0.000 0.714 23 N CB -1.270 37.215 38.487 -0.003 0.000 0.959 23 N HN 1.099 nan 8.380 nan 0.000 0.544 24 G N -1.657 107.150 108.800 0.011 0.000 2.159 24 G HA2 -0.296 3.670 3.960 0.010 0.000 0.256 24 G HA3 -0.296 3.670 3.960 0.010 0.000 0.256 24 G C -0.289 174.617 174.900 0.009 0.000 0.977 24 G CA 0.738 45.847 45.100 0.016 0.000 0.652 24 G HN 0.509 nan 8.290 nan 0.000 0.531 25 K N 0.031 120.431 120.400 -0.000 0.000 2.378 25 K HA 0.674 5.000 4.320 0.010 0.000 0.252 25 K C -0.196 176.402 176.600 -0.003 0.000 0.931 25 K CA -0.751 55.524 56.287 -0.020 0.000 0.794 25 K CB 2.155 34.632 32.500 -0.038 0.000 1.181 25 K HN 0.228 nan 8.250 nan 0.000 0.425 26 I N 2.180 122.749 120.570 -0.002 0.000 2.354 26 I HA 0.262 4.438 4.170 0.010 0.000 0.292 26 I C 0.655 176.811 176.117 0.066 0.000 0.989 26 I CA -0.409 60.939 61.300 0.081 0.000 1.188 26 I CB 1.738 39.866 38.000 0.212 0.000 1.342 26 I HN 0.635 nan 8.210 nan 0.000 0.457 27 T N 1.429 116.032 114.554 0.081 0.000 2.910 27 T HA 0.599 4.955 4.350 0.010 0.000 0.287 27 T C -0.778 173.951 174.700 0.049 0.000 1.050 27 T CA -0.873 61.257 62.100 0.048 0.000 1.011 27 T CB 2.430 71.286 68.868 -0.021 0.000 1.195 27 T HN 0.620 nan 8.240 nan 0.000 0.540 28 E N 0.063 120.242 120.200 -0.035 0.000 2.275 28 E HA 0.442 4.797 4.350 0.010 0.000 0.270 28 E C -1.162 175.317 176.600 -0.202 0.000 0.882 28 E CA -0.934 55.329 56.400 -0.229 0.000 0.758 28 E CB 1.282 30.875 29.700 -0.179 0.000 1.195 28 E HN 0.403 nan 8.360 nan 0.000 0.419 29 R N 2.330 122.685 120.500 -0.242 0.000 2.562 29 R HA 0.546 4.891 4.340 0.010 0.000 0.298 29 R C -1.106 175.178 176.300 -0.026 0.000 0.961 29 R CA -0.558 55.480 56.100 -0.104 0.000 0.881 29 R CB 1.430 31.674 30.300 -0.093 0.000 1.159 29 R HN 0.570 nan 8.270 nan 0.000 0.450 30 C N 2.367 121.581 119.300 -0.143 0.000 2.563 30 C HA 0.565 5.031 4.460 0.010 0.000 0.314 30 C C -0.713 173.967 174.990 -0.516 0.000 1.199 30 C CA -1.128 57.616 59.018 -0.458 0.000 1.564 30 C CB 1.717 28.751 27.740 -1.177 0.000 2.173 30 C HN 0.780 nan 8.230 nan 0.000 0.485 31 W N 3.078 123.875 121.300 -0.838 0.000 2.683 31 W HA 0.396 5.057 4.660 0.001 0.000 0.329 31 W C -1.158 175.028 176.519 -0.555 0.000 1.037 31 W CA -0.205 56.544 57.345 -0.994 0.000 1.232 31 W CB 1.645 30.059 29.460 -1.744 0.000 1.390 31 W HN 0.749 nan 8.180 nan 0.000 0.465 32 D N 3.038 122.954 120.400 -0.807 0.000 2.599 32 D HA 0.244 4.890 4.640 0.010 0.000 0.249 32 D C 1.368 177.245 176.300 -0.705 0.000 1.313 32 D CA 0.489 54.155 54.000 -0.557 0.000 0.815 32 D CB 1.068 41.720 40.800 -0.246 0.000 1.077 32 D HN 0.793 nan 8.370 nan 0.000 0.492 33 G N 1.627 109.601 108.800 -1.377 0.000 2.231 33 G HA2 -0.231 3.734 3.960 0.010 0.000 0.206 33 G HA3 -0.231 3.734 3.960 0.010 0.000 0.206 33 G C 0.699 175.049 174.900 -0.917 0.000 0.996 33 G CA -0.295 44.313 45.100 -0.821 0.000 0.645 33 G HN 0.214 nan 8.290 nan 0.000 0.498 34 K N 0.292 119.978 120.400 -1.189 0.000 3.209 34 K HA 0.517 4.843 4.320 0.010 0.000 0.202 34 K C 0.378 176.604 176.600 -0.623 0.000 1.109 34 K CA 0.425 56.303 56.287 -0.682 0.000 0.968 34 K CB 0.431 32.697 32.500 -0.391 0.000 0.732 34 K HN 1.649 nan 8.250 nan 0.000 0.450 35 G N 0.911 109.125 108.800 -0.977 0.000 2.617 35 G HA2 -0.185 3.781 3.960 0.010 0.000 0.686 35 G HA3 -0.185 3.781 3.960 0.010 0.000 0.686 35 G C -1.449 173.366 174.900 -0.141 0.000 1.214 35 G CA -1.114 43.825 45.100 -0.269 0.000 0.796 35 G HN 0.166 nan 8.290 nan 0.000 0.654 36 W N 0.798 122.277 121.300 0.298 0.000 2.316 36 W HA 0.646 5.305 4.660 -0.001 0.000 0.311 36 W C 0.634 177.251 176.519 0.164 0.000 1.217 36 W CA 0.114 57.591 57.345 0.219 0.000 1.199 36 W CB 0.787 30.348 29.460 0.167 0.000 1.202 36 W HN 0.723 nan 8.180 nan 0.000 0.528 37 Y N -0.683 119.754 120.300 0.229 0.000 2.609 37 Y HA 0.694 5.248 4.550 0.007 0.000 0.342 37 Y C -0.268 175.698 175.900 0.109 0.000 1.058 37 Y CA -1.879 56.291 58.100 0.117 0.000 1.055 37 Y CB 0.572 39.047 38.460 0.024 0.000 1.292 37 Y HN 0.084 nan 8.280 nan 0.000 0.476 38 T N 2.613 117.281 114.554 0.190 0.000 2.779 38 T HA 0.449 4.805 4.350 0.010 0.000 0.296 38 T C 0.569 175.343 174.700 0.123 0.000 0.938 38 T CA 0.162 62.311 62.100 0.081 0.000 1.119 38 T CB 0.363 69.280 68.868 0.082 0.000 0.891 38 T HN 0.998 nan 8.240 nan 0.000 0.526 39 G N 1.264 110.061 108.800 -0.005 0.000 2.580 39 G HA2 0.473 4.439 3.960 0.010 0.000 0.278 39 G HA3 0.473 4.439 3.960 0.010 0.000 0.278 39 G C 1.119 176.102 174.900 0.138 0.000 1.212 39 G CA -0.327 44.818 45.100 0.075 0.000 0.939 39 G HN 0.794 nan 8.290 nan 0.000 0.513 40 A N -0.192 122.764 122.820 0.227 0.000 2.067 40 A HA 0.127 4.452 4.320 0.010 0.000 0.219 40 A C 1.000 178.672 177.584 0.147 0.000 1.158 40 A CA 0.335 52.527 52.037 0.259 0.000 0.661 40 A CB -0.400 18.861 19.000 0.435 0.000 0.801 40 A HN 0.529 nan 8.150 nan 0.000 0.452 41 F N 1.664 121.561 119.950 -0.090 0.000 2.506 41 F HA 0.384 4.917 4.527 0.010 0.000 0.371 41 F C 0.110 175.688 175.800 -0.369 0.000 1.078 41 F CA -0.340 57.334 58.000 -0.545 0.000 1.195 41 F CB 0.297 38.835 39.000 -0.770 0.000 1.099 41 F HN 0.186 nan 8.300 nan 0.000 0.548 42 N N 5.511 123.584 118.700 -1.045 0.000 2.599 42 N HA 0.191 4.937 4.740 0.010 0.000 0.283 42 N C -1.862 173.086 175.510 -0.937 0.000 1.160 42 N CA -0.258 52.360 53.050 -0.719 0.000 0.869 42 N CB 0.955 39.234 38.487 -0.346 0.000 1.448 42 N HN 0.591 nan 8.380 nan 0.000 0.535 43 E N 1.704 121.337 120.200 -0.946 0.000 2.413 43 E HA 0.503 4.858 4.350 0.010 0.000 0.277 43 E C -2.724 173.694 176.600 -0.303 0.000 0.958 43 E CA -1.596 54.347 56.400 -0.763 0.000 0.779 43 E CB 2.197 31.100 29.700 -1.328 0.000 1.278 43 E HN 0.331 nan 8.360 nan 0.000 0.456 44 P HA 0.433 nan 4.420 nan 0.000 0.275 44 P C -0.405 176.935 177.300 0.067 0.000 1.227 44 P CA -0.101 62.996 63.100 -0.006 0.000 0.781 44 P CB 0.720 32.441 31.700 0.035 0.000 0.906 45 G N 1.119 109.955 108.800 0.061 0.000 2.443 45 G HA2 0.130 4.096 3.960 0.010 0.000 0.303 45 G HA3 0.130 4.096 3.960 0.010 0.000 0.303 45 G C -0.521 174.418 174.900 0.065 0.000 1.613 45 G CA -0.465 44.688 45.100 0.089 0.000 0.879 45 G HN 0.318 nan 8.290 nan 0.000 0.632 46 D N -0.151 120.287 120.400 0.064 0.000 2.354 46 D HA 0.046 4.692 4.640 0.010 0.000 0.209 46 D C 0.534 176.866 176.300 0.053 0.000 1.015 46 D CA 0.584 54.614 54.000 0.050 0.000 0.867 46 D CB 0.737 41.563 40.800 0.043 0.000 0.933 46 D HN 0.383 nan 8.370 nan 0.000 0.520 47 N N 0.258 118.999 118.700 0.067 0.000 2.308 47 N HA 0.252 4.997 4.740 0.010 0.000 0.283 47 N C -2.026 173.533 175.510 0.081 0.000 1.105 47 N CA -0.372 52.718 53.050 0.066 0.000 0.840 47 N CB 3.047 41.572 38.487 0.063 0.000 1.633 47 N HN -0.216 nan 8.380 nan 0.000 0.476 48 V N 1.854 121.811 119.914 0.071 0.000 2.760 48 V HA 0.727 4.853 4.120 0.010 0.000 0.309 48 V C -0.806 175.322 176.094 0.056 0.000 1.077 48 V CA -0.222 62.113 62.300 0.060 0.000 0.910 48 V CB 1.870 33.720 31.823 0.045 0.000 1.008 48 V HN 0.895 nan 8.190 nan 0.000 0.424 49 S N 4.883 120.621 115.700 0.064 0.000 2.667 49 S HA 0.931 5.407 4.470 0.010 0.000 0.292 49 S C -1.125 173.508 174.600 0.056 0.000 1.126 49 S CA -0.596 57.652 58.200 0.080 0.000 0.881 49 S CB 1.890 65.152 63.200 0.104 0.000 1.132 49 S HN 1.578 nan 8.310 nan 0.000 0.492 50 V N 0.108 120.068 119.914 0.077 0.000 3.120 50 V HA 0.855 4.981 4.120 0.010 0.000 0.303 50 V C -1.111 175.078 176.094 0.158 0.000 1.238 50 V CA 0.181 62.498 62.300 0.027 0.000 1.008 50 V CB 2.085 33.828 31.823 -0.134 0.000 1.064 50 V HN 1.327 nan 8.190 nan 0.000 0.434 51 T N 2.778 117.455 114.554 0.205 0.000 2.894 51 T HA 0.815 5.170 4.350 0.010 0.000 0.309 51 T C -1.088 173.779 174.700 0.278 0.000 1.208 51 T CA 0.282 62.539 62.100 0.263 0.000 1.016 51 T CB 1.649 70.698 68.868 0.301 0.000 1.192 51 T HN 1.671 nan 8.240 nan 0.000 0.491 52 S N 1.723 117.599 115.700 0.293 0.000 2.579 52 S HA 0.890 5.366 4.470 0.010 0.000 0.272 52 S C -1.766 173.025 174.600 0.317 0.000 1.141 52 S CA -1.011 57.284 58.200 0.158 0.000 0.843 52 S CB 1.405 64.602 63.200 -0.005 0.000 1.122 52 S HN 1.065 nan 8.310 nan 0.000 0.468 53 W N 0.510 121.829 121.300 0.031 0.000 3.217 53 W HA 0.776 5.441 4.660 0.010 0.000 0.323 53 W C -2.338 174.189 176.519 0.013 0.000 1.216 53 W CA -1.280 56.085 57.345 0.032 0.000 1.194 53 W CB 0.646 30.123 29.460 0.028 0.000 1.397 53 W HN 0.651 nan 8.180 nan 0.000 0.537 54 L N 2.938 124.241 121.223 0.134 0.000 2.334 54 L HA 0.651 4.997 4.340 0.010 0.000 0.277 54 L C -0.359 176.621 176.870 0.184 0.000 1.075 54 L CA -1.346 53.527 54.840 0.056 0.000 0.804 54 L CB 1.490 43.591 42.059 0.069 0.000 1.174 54 L HN 0.401 nan 8.230 nan 0.000 0.438 55 V N 3.167 123.178 119.914 0.162 0.000 2.325 55 V HA 0.527 4.653 4.120 0.010 0.000 0.280 55 V C 0.789 176.947 176.094 0.106 0.000 1.016 55 V CA 0.166 62.556 62.300 0.150 0.000 0.818 55 V CB 0.403 32.308 31.823 0.137 0.000 1.019 55 V HN 1.087 nan 8.190 nan 0.000 0.434 56 G N 5.291 114.141 108.800 0.084 0.000 2.629 56 G HA2 -0.345 3.621 3.960 0.010 0.000 0.313 56 G HA3 -0.345 3.621 3.960 0.010 0.000 0.313 56 G C 1.055 175.993 174.900 0.064 0.000 1.217 56 G CA 0.893 46.033 45.100 0.066 0.000 0.994 56 G HN 1.457 nan 8.290 nan 0.000 0.549 57 S N 0.366 116.097 115.700 0.052 0.000 2.577 57 S HA 0.672 5.148 4.470 0.010 0.000 0.219 57 S C 0.791 175.401 174.600 0.016 0.000 0.962 57 S CA 1.103 59.335 58.200 0.053 0.000 0.921 57 S CB 0.546 63.779 63.200 0.056 0.000 0.789 57 S HN 2.014 nan 8.310 nan 0.000 0.497 58 A N 1.716 124.528 122.820 -0.013 0.000 2.274 58 A HA 0.706 5.032 4.320 0.010 0.000 0.309 58 A C -0.339 177.098 177.584 -0.245 0.000 1.226 58 A CA -0.625 51.348 52.037 -0.107 0.000 0.853 58 A CB 0.150 19.107 19.000 -0.072 0.000 1.146 58 A HN 0.428 nan 8.150 nan 0.000 0.518 59 I N 2.074 122.373 120.570 -0.452 0.000 2.472 59 I HA 0.393 4.569 4.170 0.010 0.000 0.290 59 I C -0.380 175.244 176.117 -0.822 0.000 1.016 59 I CA -0.012 60.834 61.300 -0.756 0.000 1.348 59 I CB 0.551 37.705 38.000 -1.411 0.000 1.417 59 I HN 0.678 nan 8.210 nan 0.000 0.521 60 H N 6.646 125.219 119.070 -0.828 0.000 2.529 60 H HA 0.679 5.241 4.556 0.010 0.000 0.348 60 H C -0.872 173.840 175.328 -1.026 0.000 1.079 60 H CA -0.409 55.057 56.048 -0.969 0.000 1.198 60 H CB 1.363 30.229 29.762 -1.493 0.000 1.521 60 H HN 0.410 nan 8.280 nan 0.000 0.514 61 I N 2.716 123.002 120.570 -0.473 0.000 2.545 61 I HA 0.471 4.647 4.170 0.010 0.000 0.292 61 I C -0.586 175.534 176.117 0.006 0.000 1.040 61 I CA -1.040 60.136 61.300 -0.207 0.000 1.068 61 I CB 1.755 39.726 38.000 -0.048 0.000 1.251 61 I HN 0.302 nan 8.210 nan 0.000 0.424 62 R N 4.726 125.274 120.500 0.080 0.000 2.439 62 R HA 0.616 4.962 4.340 0.010 0.000 0.310 62 R C -1.253 174.899 176.300 -0.247 0.000 0.955 62 R CA -0.865 55.230 56.100 -0.008 0.000 0.853 62 R CB 2.178 32.531 30.300 0.088 0.000 1.171 62 R HN 0.338 nan 8.270 nan 0.000 0.449 63 V N 4.714 124.403 119.914 -0.375 0.000 2.417 63 V HA 0.396 4.522 4.120 0.010 0.000 0.291 63 V C -0.871 174.878 176.094 -0.574 0.000 1.024 63 V CA -0.772 61.201 62.300 -0.545 0.000 0.861 63 V CB 1.366 32.647 31.823 -0.903 0.000 0.985 63 V HN 0.526 nan 8.190 nan 0.000 0.436 64 Y N 3.083 123.329 120.300 -0.089 0.000 2.369 64 Y HA 0.691 5.246 4.550 0.009 0.000 0.337 64 Y C 0.483 176.398 175.900 0.024 0.000 0.961 64 Y CA -0.526 57.538 58.100 -0.060 0.000 1.186 64 Y CB 1.558 39.938 38.460 -0.134 0.000 1.139 64 Y HN 0.676 nan 8.280 nan 0.000 0.494 65 A N 2.606 125.554 122.820 0.212 0.000 2.271 65 A HA 0.774 5.100 4.320 0.010 0.000 0.317 65 A C -0.503 177.201 177.584 0.199 0.000 1.245 65 A CA -0.571 51.605 52.037 0.230 0.000 0.857 65 A CB 0.572 19.796 19.000 0.374 0.000 1.175 65 A HN 0.586 nan 8.150 nan 0.000 0.512 66 S N 1.078 116.870 115.700 0.152 0.000 2.482 66 S HA 0.776 5.251 4.470 0.010 0.000 0.303 66 S C -0.373 174.289 174.600 0.104 0.000 1.091 66 S CA -0.447 57.830 58.200 0.129 0.000 1.057 66 S CB 1.776 65.043 63.200 0.111 0.000 1.031 66 S HN 0.718 nan 8.310 nan 0.000 0.485 67 T N 1.967 116.578 114.554 0.096 0.000 2.881 67 T HA 0.689 5.045 4.350 0.010 0.000 0.290 67 T C 0.811 175.549 174.700 0.064 0.000 1.000 67 T CA 0.106 62.250 62.100 0.074 0.000 0.978 67 T CB 1.344 70.256 68.868 0.073 0.000 0.997 67 T HN 1.003 nan 8.240 nan 0.000 0.443 68 G N 3.022 111.853 108.800 0.051 0.000 2.622 68 G HA2 -0.356 3.610 3.960 0.010 0.000 0.307 68 G HA3 -0.356 3.610 3.960 0.010 0.000 0.307 68 G C 1.015 175.944 174.900 0.049 0.000 1.226 68 G CA 1.071 46.197 45.100 0.044 0.000 0.997 68 G HN 1.393 nan 8.290 nan 0.000 0.551 69 T N -2.352 112.230 114.554 0.047 0.000 3.145 69 T HA 0.501 4.857 4.350 0.010 0.000 0.255 69 T C 0.651 175.389 174.700 0.064 0.000 1.039 69 T CA 1.191 63.321 62.100 0.050 0.000 0.928 69 T CB 0.307 69.197 68.868 0.036 0.000 1.029 69 T HN 0.687 nan 8.240 nan 0.000 0.554 70 T N 2.952 117.550 114.554 0.073 0.000 2.749 70 T HA 0.477 4.832 4.350 0.010 0.000 0.287 70 T C -0.411 174.363 174.700 0.124 0.000 0.970 70 T CA -0.265 61.888 62.100 0.089 0.000 0.980 70 T CB 1.311 70.225 68.868 0.076 0.000 0.924 70 T HN 0.178 nan 8.240 nan 0.000 0.456 71 T N 3.618 118.273 114.554 0.169 0.000 2.779 71 T HA 0.482 4.837 4.350 0.010 0.000 0.280 71 T C 0.061 174.908 174.700 0.245 0.000 0.987 71 T CA -0.547 61.688 62.100 0.224 0.000 0.966 71 T CB 1.127 70.169 68.868 0.291 0.000 0.933 71 T HN 0.456 nan 8.240 nan 0.000 0.442 72 T N 3.141 117.792 114.554 0.162 0.000 2.797 72 T HA 0.355 4.711 4.350 0.010 0.000 0.279 72 T C -0.265 174.370 174.700 -0.108 0.000 0.991 72 T CA -0.702 61.410 62.100 0.020 0.000 0.979 72 T CB 1.446 70.289 68.868 -0.042 0.000 0.943 72 T HN 0.599 nan 8.240 nan 0.000 0.444 73 E N 2.665 122.729 120.200 -0.228 0.000 2.146 73 E HA 0.256 4.612 4.350 0.010 0.000 0.282 73 E C -1.253 175.120 176.600 -0.378 0.000 0.989 73 E CA -0.718 55.451 56.400 -0.385 0.000 0.799 73 E CB 0.771 30.294 29.700 -0.295 0.000 1.088 73 E HN 0.560 nan 8.360 nan 0.000 0.397 74 W N 3.876 125.123 121.300 -0.088 0.000 2.520 74 W HA 0.406 5.072 4.660 0.010 0.000 0.323 74 W C -0.721 175.976 176.519 0.297 0.000 1.062 74 W CA -0.585 56.872 57.345 0.187 0.000 1.215 74 W CB 1.373 31.025 29.460 0.320 0.000 1.340 74 W HN 0.408 nan 8.180 nan 0.000 0.516 75 C N 3.620 123.306 119.300 0.643 0.000 2.369 75 C HA 0.430 4.896 4.460 0.010 0.000 0.322 75 C C -0.700 174.427 174.990 0.228 0.000 1.258 75 C CA -0.796 58.442 59.018 0.367 0.000 1.487 75 C CB 0.539 28.397 27.740 0.197 0.000 2.165 75 C HN 0.723 nan 8.230 nan 0.000 0.483 76 W N 2.871 123.942 121.300 -0.382 0.000 2.532 76 W HA 0.564 5.231 4.660 0.012 0.000 0.321 76 W C 0.061 176.261 176.519 -0.530 0.000 1.037 76 W CA -0.568 56.294 57.345 -0.806 0.000 1.220 76 W CB 1.847 30.384 29.460 -1.538 0.000 1.361 76 W HN 0.869 nan 8.180 nan 0.000 0.468 77 G N 2.164 110.445 108.800 -0.866 0.000 4.379 77 G HA2 0.374 4.340 3.960 0.010 0.000 0.290 77 G HA3 0.374 4.340 3.960 0.010 0.000 0.290 77 G C 0.583 174.929 174.900 -0.925 0.000 1.065 77 G CA 0.171 44.811 45.100 -0.766 0.000 0.833 77 G HN 1.273 nan 8.290 nan 0.000 0.512 78 G N 0.477 108.359 108.800 -1.530 0.000 2.211 78 G HA2 -0.230 3.735 3.960 0.010 0.000 0.201 78 G HA3 -0.230 3.735 3.960 0.010 0.000 0.201 78 G C 0.626 174.954 174.900 -0.954 0.000 0.997 78 G CA 0.196 44.722 45.100 -0.957 0.000 0.652 78 G HN 0.359 nan 8.290 nan 0.000 0.500 79 N N 0.802 118.821 118.700 -1.136 0.000 2.160 79 N HA 0.470 5.216 4.740 0.010 0.000 0.226 79 N C 0.784 175.940 175.510 -0.590 0.000 1.256 79 N CA 1.143 53.807 53.050 -0.643 0.000 0.890 79 N CB 1.830 40.085 38.487 -0.386 0.000 1.116 79 N HN 1.548 nan 8.380 nan 0.000 0.517 80 G N 0.469 108.662 108.800 -1.012 0.000 2.357 80 G HA2 -0.061 3.905 3.960 0.010 0.000 0.643 80 G HA3 -0.061 3.905 3.960 0.010 0.000 0.643 80 G C -2.023 172.745 174.900 -0.220 0.000 1.358 80 G CA -1.166 43.721 45.100 -0.356 0.000 0.986 80 G HN 0.105 nan 8.290 nan 0.000 0.620 81 W N 1.095 122.575 121.300 0.300 0.000 2.361 81 W HA 0.614 5.278 4.660 0.008 0.000 0.309 81 W C 0.808 177.554 176.519 0.379 0.000 1.122 81 W CA 0.350 57.939 57.345 0.407 0.000 1.208 81 W CB 2.104 31.834 29.460 0.450 0.000 1.246 81 W HN 0.799 nan 8.180 nan 0.000 0.490 82 T N 0.009 114.936 114.554 0.622 0.000 2.900 82 T HA 0.549 4.905 4.350 0.010 0.000 0.295 82 T C -0.636 174.252 174.700 0.313 0.000 1.044 82 T CA -1.408 60.965 62.100 0.455 0.000 0.995 82 T CB 1.633 70.621 68.868 0.199 0.000 1.072 82 T HN 0.424 nan 8.240 nan 0.000 0.473 83 K N 1.208 121.538 120.400 -0.118 0.000 2.174 83 K HA 0.598 4.924 4.320 0.010 0.000 0.275 83 K C 0.344 176.807 176.600 -0.229 0.000 1.015 83 K CA -0.632 55.297 56.287 -0.596 0.000 0.933 83 K CB 1.005 32.767 32.500 -1.229 0.000 1.025 83 K HN 0.726 nan 8.250 nan 0.000 0.463 84 S N 1.414 117.012 115.700 -0.169 0.000 2.694 84 S HA 0.395 4.871 4.470 0.010 0.000 0.278 84 S C 0.861 175.446 174.600 -0.024 0.000 1.152 84 S CA -0.473 57.706 58.200 -0.035 0.000 1.010 84 S CB 1.195 64.425 63.200 0.050 0.000 1.104 84 S HN 0.737 nan 8.310 nan 0.000 0.547 85 A N -0.758 122.078 122.820 0.026 0.000 2.278 85 A HA 0.225 4.550 4.320 0.010 0.000 0.212 85 A C 0.340 177.955 177.584 0.051 0.000 1.213 85 A CA -0.402 51.646 52.037 0.019 0.000 0.840 85 A CB -1.229 17.775 19.000 0.006 0.000 0.866 85 A HN 0.783 nan 8.150 nan 0.000 0.489 86 Y N 1.721 122.016 120.300 -0.009 0.000 2.916 86 Y HA 0.064 4.620 4.550 0.010 0.000 0.344 86 Y C -0.221 175.689 175.900 0.016 0.000 1.282 86 Y CA 1.363 59.480 58.100 0.028 0.000 1.604 86 Y CB 0.166 38.679 38.460 0.088 0.000 1.207 86 Y HN 0.158 nan 8.280 nan 0.000 0.561 87 T N 6.611 120.964 114.554 -0.335 0.000 2.879 87 T HA 0.611 4.967 4.350 0.010 0.000 0.290 87 T C -0.447 174.061 174.700 -0.321 0.000 0.993 87 T CA -0.349 61.646 62.100 -0.176 0.000 0.975 87 T CB 1.170 69.975 68.868 -0.104 0.000 0.981 87 T HN 0.878 nan 8.240 nan 0.000 0.439 88 A N 3.790 126.550 122.820 -0.100 0.000 2.546 88 A HA 0.531 4.857 4.320 0.010 0.000 0.243 88 A C 1.127 178.657 177.584 -0.091 0.000 1.063 88 A CA 0.670 52.672 52.037 -0.058 0.000 0.757 88 A CB -1.025 18.017 19.000 0.071 0.000 0.991 88 A HN 1.804 nan 8.150 nan 0.000 0.503 89 T N 0.000 114.493 114.554 -0.101 0.000 3.816 89 T HA 0.000 4.356 4.350 0.010 0.000 0.228 89 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 89 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 89 T HN 0.000 nan 8.240 nan 0.000 0.658