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 3lw5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSHSVKIYDT CIGCTQCVRA CPTDVLEMIP WGGCKAKQIA SAPRTEDCVG DATA SEQUENCE CKRCESACPT DFLSVRVYLW HETTRSMGLA Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.374 55.300 0.124 0.000 0.988 1 M CB 0.000 32.678 32.600 0.130 0.000 1.302 2 S N -0.320 115.347 115.700 -0.056 0.000 2.523 2 S HA 0.280 4.750 4.470 0.000 0.000 0.217 2 S C -0.060 174.381 174.600 -0.265 0.000 0.996 2 S CA 0.067 58.198 58.200 -0.115 0.000 0.921 2 S CB 0.168 63.222 63.200 -0.242 0.000 0.829 2 S HN 0.655 nan 8.310 nan 0.000 0.495 3 H N 0.644 119.786 119.070 0.119 0.000 3.013 3 H HA 0.501 5.057 4.556 0.000 0.000 0.326 3 H C -1.058 174.331 175.328 0.102 0.000 0.973 3 H CA -0.802 55.316 56.048 0.117 0.000 1.369 3 H CB 1.078 30.894 29.762 0.091 0.000 1.598 3 H HN -0.092 nan 8.280 nan 0.000 0.518 4 S N 2.567 118.403 115.700 0.227 0.000 2.204 4 S HA 0.232 4.702 4.470 0.000 0.000 0.147 4 S C -0.064 174.600 174.600 0.106 0.000 1.711 4 S CA -0.636 57.645 58.200 0.135 0.000 1.274 4 S CB 0.324 63.577 63.200 0.088 0.000 1.257 4 S HN 0.450 nan 8.310 nan 0.000 0.404 5 V N -0.081 119.900 119.914 0.112 0.000 2.407 5 V HA 0.601 4.722 4.120 0.000 0.000 0.291 5 V C -0.372 175.769 176.094 0.078 0.000 1.018 5 V CA -0.914 61.440 62.300 0.089 0.000 0.842 5 V CB 1.463 33.350 31.823 0.108 0.000 0.996 5 V HN 0.459 nan 8.190 nan 0.000 0.426 6 K N 4.245 124.683 120.400 0.062 0.000 2.316 6 K HA 0.490 4.810 4.320 0.000 0.000 0.289 6 K C 0.702 177.361 176.600 0.099 0.000 1.070 6 K CA -0.224 56.108 56.287 0.076 0.000 0.928 6 K CB 1.176 33.703 32.500 0.045 0.000 1.039 6 K HN 0.962 nan 8.250 nan 0.000 0.480 7 I N 1.662 122.301 120.570 0.115 0.000 4.035 7 I HA 0.129 4.299 4.170 0.000 0.000 0.321 7 I C 0.607 176.799 176.117 0.125 0.000 1.289 7 I CA -0.627 60.735 61.300 0.103 0.000 1.236 7 I CB -0.190 37.855 38.000 0.076 0.000 1.076 7 I HN 0.472 nan 8.210 nan 0.000 0.418 8 Y N 3.389 123.702 120.300 0.022 0.000 3.214 8 Y HA -0.288 4.262 4.550 0.000 0.000 0.353 8 Y C 0.826 176.741 175.900 0.025 0.000 1.261 8 Y CA 1.748 59.857 58.100 0.014 0.000 1.469 8 Y CB 0.294 38.748 38.460 -0.009 0.000 1.250 8 Y HN 0.482 nan 8.280 nan 0.000 0.652 9 D N -0.878 119.114 120.400 -0.678 0.000 2.583 9 D HA 0.216 4.857 4.640 0.000 0.000 0.123 9 D C 0.232 176.155 176.300 -0.628 0.000 1.382 9 D CA 0.886 54.644 54.000 -0.403 0.000 1.522 9 D CB 0.657 41.327 40.800 -0.216 0.000 1.976 9 D HN 0.599 nan 8.370 nan 0.000 0.191 10 T N -1.623 112.627 114.554 -0.507 0.000 3.408 10 T HA 0.020 4.371 4.350 0.000 0.000 0.274 10 T C 1.499 176.063 174.700 -0.225 0.000 0.839 10 T CA 0.519 62.421 62.100 -0.331 0.000 0.881 10 T CB -0.732 68.057 68.868 -0.132 0.000 1.210 10 T HN 0.494 nan 8.240 nan 0.000 0.644 11 C N 2.142 121.333 119.300 -0.181 0.000 2.492 11 C HA 0.340 4.800 4.460 0.000 0.000 0.279 11 C C 1.747 176.671 174.990 -0.110 0.000 1.335 11 C CA 0.189 59.139 59.018 -0.114 0.000 1.734 11 C CB -1.457 26.236 27.740 -0.079 0.000 2.027 11 C HN 0.549 nan 8.230 nan 0.000 0.496 12 I N 1.854 122.337 120.570 -0.145 0.000 3.536 12 I HA -0.198 3.973 4.170 0.000 0.000 0.303 12 I C 1.199 177.291 176.117 -0.042 0.000 0.880 12 I CA 0.880 62.122 61.300 -0.096 0.000 1.742 12 I CB -2.096 35.851 38.000 -0.088 0.000 1.329 12 I HN 0.680 nan 8.210 nan 0.000 0.479 13 G N -0.183 108.592 108.800 -0.041 0.000 2.380 13 G HA2 0.213 4.173 3.960 0.000 0.000 0.242 13 G HA3 0.213 4.173 3.960 0.000 0.000 0.242 13 G C 0.264 175.154 174.900 -0.017 0.000 1.298 13 G CA 0.262 45.349 45.100 -0.021 0.000 0.878 13 G HN 0.522 nan 8.290 nan 0.000 0.542 14 C N 3.552 122.849 119.300 -0.006 0.000 2.667 14 C HA 0.595 5.055 4.460 0.000 0.000 0.261 14 C C 0.756 175.746 174.990 -0.001 0.000 1.590 14 C CA -0.224 58.792 59.018 -0.003 0.000 1.668 14 C CB -1.837 25.905 27.740 0.003 0.000 2.962 14 C HN 0.869 nan 8.230 nan 0.000 0.525 15 T N -0.557 113.995 114.554 -0.003 0.000 2.812 15 T HA 0.460 4.810 4.350 0.000 0.000 0.282 15 T C -0.207 174.492 174.700 -0.003 0.000 0.990 15 T CA -0.229 61.870 62.100 -0.001 0.000 0.960 15 T CB 1.519 70.386 68.868 -0.001 0.000 0.948 15 T HN 0.364 nan 8.240 nan 0.000 0.438 16 Q N 0.983 120.782 119.800 -0.002 0.000 2.439 16 Q HA -0.227 4.113 4.340 0.000 0.000 0.361 16 Q C 0.328 176.326 176.000 -0.004 0.000 1.408 16 Q CA 1.150 56.952 55.803 -0.002 0.000 1.052 16 Q CB -1.854 26.883 28.738 -0.002 0.000 1.233 16 Q HN 1.223 nan 8.270 nan 0.000 0.347 17 C N -3.433 115.865 119.300 -0.003 0.000 3.269 17 C HA 0.827 5.287 4.460 0.000 0.000 0.227 17 C C 0.147 175.136 174.990 -0.002 0.000 2.518 17 C CA 0.201 59.216 59.018 -0.005 0.000 1.174 17 C CB 0.678 28.412 27.740 -0.010 0.000 1.363 17 C HN 0.805 nan 8.230 nan 0.000 0.689 18 V N 1.266 121.180 119.914 -0.000 0.000 2.966 18 V HA 0.656 4.777 4.120 0.000 0.000 0.288 18 V C -0.462 175.636 176.094 0.007 0.000 1.380 18 V CA 0.046 62.348 62.300 0.004 0.000 0.966 18 V CB 2.097 33.924 31.823 0.005 0.000 1.115 18 V HN 0.724 nan 8.190 nan 0.000 0.436 19 R N 3.073 123.578 120.500 0.008 0.000 2.840 19 R HA 0.577 4.917 4.340 0.000 0.000 0.173 19 R C 0.820 177.127 176.300 0.011 0.000 0.791 19 R CA 0.441 56.547 56.100 0.010 0.000 1.069 19 R CB 0.214 30.520 30.300 0.009 0.000 1.537 19 R HN 0.916 nan 8.270 nan 0.000 0.609 20 A N 1.339 124.165 122.820 0.010 0.000 2.615 20 A HA 0.133 4.453 4.320 0.000 0.000 0.240 20 A C 0.105 177.696 177.584 0.011 0.000 1.003 20 A CA 1.070 53.113 52.037 0.010 0.000 0.778 20 A CB -0.384 18.622 19.000 0.009 0.000 0.907 20 A HN 0.652 nan 8.150 nan 0.000 0.507 21 C N 3.335 122.642 119.300 0.010 0.000 2.870 21 C HA 0.229 4.689 4.460 0.000 0.000 0.413 21 C C -3.077 171.918 174.990 0.009 0.000 0.931 21 C CA -1.033 57.990 59.018 0.009 0.000 1.145 21 C CB -0.739 27.009 27.740 0.012 0.000 1.622 21 C HN 0.931 nan 8.230 nan 0.000 0.600 22 P HA 0.266 nan 4.420 nan 0.000 0.254 22 P C 0.797 178.102 177.300 0.008 0.000 1.467 22 P CA 1.872 64.976 63.100 0.007 0.000 1.281 22 P CB 0.039 31.742 31.700 0.006 0.000 1.754 23 T N -0.706 113.854 114.554 0.011 0.000 12.693 23 T HA -0.243 4.107 4.350 0.000 0.000 0.401 23 T C 1.340 176.051 174.700 0.019 0.000 1.572 23 T CA 1.103 63.212 62.100 0.014 0.000 2.569 23 T CB -1.981 66.895 68.868 0.014 0.000 2.634 23 T HN 0.302 nan 8.240 nan 0.000 0.586 24 D N 1.592 122.003 120.400 0.018 0.000 2.248 24 D HA -0.120 4.521 4.640 0.000 0.000 0.191 24 D C 1.083 177.404 176.300 0.035 0.000 1.013 24 D CA 1.986 56.002 54.000 0.027 0.000 0.883 24 D CB -0.313 40.497 40.800 0.016 0.000 0.915 24 D HN 0.739 nan 8.370 nan 0.000 0.448 25 V N -0.266 119.666 119.914 0.030 0.000 2.328 25 V HA 0.477 4.597 4.120 0.000 0.000 0.278 25 V C -0.359 175.753 176.094 0.031 0.000 1.021 25 V CA -0.878 61.443 62.300 0.035 0.000 0.838 25 V CB 1.469 33.312 31.823 0.034 0.000 0.999 25 V HN -0.170 nan 8.190 nan 0.000 0.447 26 L N 4.749 125.992 121.223 0.033 0.000 2.277 26 L HA 0.692 5.032 4.340 0.000 0.000 0.284 26 L C 0.077 176.968 176.870 0.035 0.000 1.028 26 L CA 0.550 55.408 54.840 0.030 0.000 0.835 26 L CB 0.899 42.975 42.059 0.027 0.000 1.215 26 L HN 0.919 nan 8.230 nan 0.000 0.425 27 E N 3.578 123.799 120.200 0.035 0.000 2.392 27 E HA 0.446 4.796 4.350 0.000 0.000 0.279 27 E C -0.443 176.179 176.600 0.036 0.000 0.964 27 E CA -0.549 55.876 56.400 0.042 0.000 0.777 27 E CB 1.541 31.271 29.700 0.051 0.000 1.249 27 E HN 0.421 nan 8.360 nan 0.000 0.449 28 M N 2.288 121.914 119.600 0.042 0.000 2.942 28 M HA -0.117 4.364 4.480 0.000 0.000 0.230 28 M C -1.179 175.146 176.300 0.041 0.000 0.489 28 M CA 0.374 55.698 55.300 0.039 0.000 0.810 28 M CB -1.629 30.988 32.600 0.029 0.000 2.949 28 M HN 0.504 nan 8.290 nan 0.000 0.544 29 I N 2.514 123.115 120.570 0.051 0.000 2.696 29 I HA 0.167 4.337 4.170 0.000 0.000 0.284 29 I C -1.491 174.670 176.117 0.074 0.000 1.129 29 I CA -1.220 60.114 61.300 0.057 0.000 1.410 29 I CB 0.645 38.685 38.000 0.066 0.000 1.399 29 I HN 0.057 nan 8.210 nan 0.000 0.579 30 P HA 0.051 nan 4.420 nan 0.000 0.282 30 P C -1.350 176.066 177.300 0.193 0.000 1.249 30 P CA -0.321 62.848 63.100 0.114 0.000 0.806 30 P CB 0.723 32.476 31.700 0.088 0.000 0.984 31 W N 2.967 124.283 121.300 0.026 0.000 2.532 31 W HA 0.426 5.086 4.660 0.000 0.000 0.321 31 W C 0.410 176.943 176.519 0.023 0.000 1.037 31 W CA -1.036 56.327 57.345 0.028 0.000 1.220 31 W CB 1.094 30.579 29.460 0.042 0.000 1.361 31 W HN 0.633 nan 8.180 nan 0.000 0.468 32 G N 4.171 113.411 108.800 0.732 0.000 2.258 32 G HA2 0.277 4.238 3.960 0.000 0.000 0.264 32 G HA3 0.277 4.238 3.960 0.000 0.000 0.264 32 G C 0.716 175.761 174.900 0.242 0.000 0.602 32 G CA 1.312 46.661 45.100 0.416 0.000 1.813 32 G HN 1.607 nan 8.290 nan 0.000 0.546 33 G N -1.859 107.037 108.800 0.160 0.000 2.895 33 G HA2 0.090 4.050 3.960 0.000 0.000 0.686 33 G HA3 0.090 4.050 3.960 0.000 0.000 0.686 33 G C -0.317 174.583 174.900 0.000 0.000 1.108 33 G CA -0.415 44.723 45.100 0.063 0.000 0.761 33 G HN 1.175 nan 8.290 nan 0.000 0.611 34 C N 3.929 123.222 119.300 -0.012 0.000 3.498 34 C HA 0.624 5.085 4.460 0.000 0.000 0.218 34 C C 1.133 176.106 174.990 -0.028 0.000 1.284 34 C CA -0.106 58.884 59.018 -0.046 0.000 1.343 34 C CB -0.619 27.076 27.740 -0.075 0.000 1.825 34 C HN 1.241 nan 8.230 nan 0.000 0.518 35 K N 1.358 121.748 120.400 -0.018 0.000 2.081 35 K HA -0.379 3.942 4.320 0.000 0.000 0.150 35 K C 1.719 178.317 176.600 -0.004 0.000 0.905 35 K CA 1.630 57.910 56.287 -0.012 0.000 0.333 35 K CB -1.657 30.831 32.500 -0.020 0.000 0.733 35 K HN 0.542 nan 8.250 nan 0.000 0.766 36 A N 2.038 124.853 122.820 -0.008 0.000 1.972 36 A HA -0.162 4.158 4.320 0.000 0.000 0.219 36 A C 0.850 178.440 177.584 0.010 0.000 1.169 36 A CA 2.771 54.808 52.037 -0.000 0.000 0.635 36 A CB -0.859 18.138 19.000 -0.006 0.000 0.810 36 A HN 0.609 nan 8.150 nan 0.000 0.446 37 K N -0.664 119.742 120.400 0.009 0.000 3.096 37 K HA -0.236 4.084 4.320 0.000 0.000 0.266 37 K C -0.516 176.117 176.600 0.056 0.000 1.043 37 K CA 1.270 57.578 56.287 0.035 0.000 0.758 37 K CB -2.605 29.925 32.500 0.050 0.000 1.260 37 K HN 0.786 nan 8.250 nan 0.000 0.481 38 Q N 0.668 120.492 119.800 0.040 0.000 2.333 38 Q HA 0.705 5.045 4.340 0.000 0.000 0.265 38 Q C -0.552 175.481 176.000 0.055 0.000 0.989 38 Q CA -0.945 54.891 55.803 0.054 0.000 0.842 38 Q CB 2.007 30.767 28.738 0.035 0.000 1.262 38 Q HN 0.434 nan 8.270 nan 0.000 0.451 39 I N 1.065 121.697 120.570 0.102 0.000 3.445 39 I HA 0.825 4.996 4.170 0.000 0.000 0.303 39 I C -1.212 175.007 176.117 0.170 0.000 1.129 39 I CA -0.547 60.831 61.300 0.131 0.000 0.989 39 I CB 2.216 40.351 38.000 0.226 0.000 1.314 39 I HN 1.041 nan 8.210 nan 0.000 0.488 40 A N 1.095 124.074 122.820 0.264 0.000 2.436 40 A HA -0.081 4.240 4.320 0.000 0.000 0.686 40 A C 0.444 178.216 177.584 0.314 0.000 0.139 40 A CA 0.135 52.353 52.037 0.301 0.000 0.025 40 A CB -1.715 17.400 19.000 0.192 0.000 3.974 40 A HN 0.720 nan 8.150 nan 0.000 0.548 41 S N -0.135 115.755 115.700 0.317 0.000 2.406 41 S HA 0.420 4.890 4.470 0.000 0.000 0.228 41 S C 0.968 175.649 174.600 0.136 0.000 1.020 41 S CA 1.841 60.178 58.200 0.228 0.000 0.965 41 S CB -0.178 63.133 63.200 0.186 0.000 0.798 41 S HN 2.349 nan 8.310 nan 0.000 0.488 42 A N 1.091 123.980 122.820 0.114 0.000 2.609 42 A HA 0.725 5.045 4.320 0.000 0.000 0.291 42 A C -3.055 174.572 177.584 0.071 0.000 1.096 42 A CA -1.536 50.552 52.037 0.085 0.000 0.684 42 A CB 0.479 19.529 19.000 0.082 0.000 1.282 42 A HN 0.105 nan 8.150 nan 0.000 0.412 43 P HA 0.457 nan 4.420 nan 0.000 0.279 43 P C -0.822 176.510 177.300 0.052 0.000 1.276 43 P CA -0.740 62.390 63.100 0.049 0.000 0.801 43 P CB 0.382 32.109 31.700 0.044 0.000 1.127 44 R N -0.551 119.975 120.500 0.044 0.000 2.484 44 R HA 0.170 4.510 4.340 0.000 0.000 0.293 44 R C 0.026 176.366 176.300 0.067 0.000 1.023 44 R CA 0.202 56.331 56.100 0.048 0.000 1.037 44 R CB -1.098 29.223 30.300 0.034 0.000 0.951 44 R HN 0.479 nan 8.270 nan 0.000 0.418 45 T N -0.972 113.640 114.554 0.096 0.000 3.023 45 T HA -0.015 4.335 4.350 0.000 0.000 0.253 45 T C 0.258 175.105 174.700 0.245 0.000 1.038 45 T CA -0.244 61.952 62.100 0.160 0.000 0.962 45 T CB 0.014 69.001 68.868 0.198 0.000 1.018 45 T HN 0.792 nan 8.240 nan 0.000 0.521 46 E N 1.703 121.995 120.200 0.153 0.000 2.053 46 E HA 0.331 4.682 4.350 0.000 0.000 0.297 46 E C -0.020 176.649 176.600 0.114 0.000 1.173 46 E CA -0.021 56.459 56.400 0.133 0.000 1.219 46 E CB 0.013 29.739 29.700 0.043 0.000 1.103 46 E HN 0.395 nan 8.360 nan 0.000 0.476 47 D N 0.295 120.775 120.400 0.134 0.000 2.181 47 D HA 0.097 4.737 4.640 0.000 0.000 0.282 47 D C -0.754 175.579 176.300 0.057 0.000 1.244 47 D CA -0.041 54.003 54.000 0.074 0.000 1.190 47 D CB 0.694 41.524 40.800 0.051 0.000 1.845 47 D HN 0.429 nan 8.370 nan 0.000 0.485 48 C N 0.363 119.682 119.300 0.032 0.000 2.913 48 C HA 0.725 5.185 4.460 0.000 0.000 0.322 48 C C 1.114 176.038 174.990 -0.110 0.000 1.292 48 C CA -0.724 58.284 59.018 -0.017 0.000 1.649 48 C CB 1.189 28.922 27.740 -0.011 0.000 2.139 48 C HN 0.179 nan 8.230 nan 0.000 0.475 49 V N 1.608 121.473 119.914 -0.081 0.000 4.119 49 V HA 0.318 4.438 4.120 0.000 0.000 0.286 49 V C 0.964 176.970 176.094 -0.146 0.000 0.996 49 V CA 1.436 63.679 62.300 -0.096 0.000 1.027 49 V CB 0.596 32.400 31.823 -0.032 0.000 1.193 49 V HN 1.116 nan 8.190 nan 0.000 0.454 50 G N -1.224 107.525 108.800 -0.084 0.000 4.138 50 G HA2 0.354 4.314 3.960 0.000 0.000 0.335 50 G HA3 0.354 4.314 3.960 0.000 0.000 0.335 50 G C 0.399 175.290 174.900 -0.016 0.000 1.517 50 G CA 0.315 45.378 45.100 -0.063 0.000 0.960 50 G HN 1.218 nan 8.290 nan 0.000 0.493 51 C N 1.413 120.706 119.300 -0.011 0.000 2.500 51 C HA 0.230 4.690 4.460 0.000 0.000 0.279 51 C C 2.219 177.219 174.990 0.017 0.000 1.288 51 C CA 1.180 60.200 59.018 0.004 0.000 1.710 51 C CB -0.392 27.349 27.740 0.002 0.000 2.052 51 C HN 0.807 nan 8.230 nan 0.000 0.488 52 K N 0.539 120.954 120.400 0.025 0.000 3.377 52 K HA -0.331 3.989 4.320 0.000 0.000 0.314 52 K C 1.004 177.619 176.600 0.024 0.000 1.246 52 K CA 1.847 58.152 56.287 0.030 0.000 0.961 52 K CB -2.139 30.383 32.500 0.036 0.000 1.233 52 K HN 0.737 nan 8.250 nan 0.000 0.428 53 R N -0.270 120.241 120.500 0.017 0.000 2.303 53 R HA -0.068 4.272 4.340 0.000 0.000 0.225 53 R C 2.360 178.670 176.300 0.017 0.000 1.114 53 R CA 1.121 57.230 56.100 0.015 0.000 1.007 53 R CB -0.602 29.705 30.300 0.011 0.000 0.861 53 R HN 0.533 nan 8.270 nan 0.000 0.471 54 C N 0.787 120.100 119.300 0.021 0.000 2.432 54 C HA -0.109 4.351 4.460 0.000 0.000 0.277 54 C C 2.476 177.482 174.990 0.027 0.000 1.249 54 C CA 0.861 59.894 59.018 0.026 0.000 1.725 54 C CB -0.463 27.296 27.740 0.033 0.000 2.028 54 C HN 0.499 nan 8.230 nan 0.000 0.477 55 E N -0.471 119.747 120.200 0.030 0.000 2.110 55 E HA -0.040 4.311 4.350 0.000 0.000 0.220 55 E C 1.738 178.350 176.600 0.019 0.000 0.893 55 E CA 1.056 57.471 56.400 0.025 0.000 1.027 55 E CB -0.313 29.405 29.700 0.030 0.000 1.017 55 E HN 0.490 nan 8.360 nan 0.000 0.522 56 S N -0.915 114.797 115.700 0.020 0.000 2.122 56 S HA -0.339 4.131 4.470 0.000 0.000 0.206 56 S C 0.209 174.816 174.600 0.011 0.000 1.184 56 S CA 1.992 60.201 58.200 0.015 0.000 1.816 56 S CB -1.197 62.011 63.200 0.013 0.000 2.542 56 S HN 0.715 nan 8.310 nan 0.000 0.599 57 A N -1.396 121.430 122.820 0.010 0.000 2.423 57 A HA 0.648 4.969 4.320 0.000 0.000 0.304 57 A C 0.626 178.213 177.584 0.004 0.000 1.104 57 A CA 0.370 52.411 52.037 0.006 0.000 0.757 57 A CB 1.407 20.409 19.000 0.005 0.000 1.313 57 A HN 1.789 nan 8.150 nan 0.000 0.423 58 C N 1.394 120.693 119.300 -0.001 0.000 1.885 58 C HA -0.076 4.384 4.460 0.000 0.000 0.228 58 C C -2.065 172.920 174.990 -0.009 0.000 0.901 58 C CA -0.510 58.503 59.018 -0.008 0.000 3.117 58 C CB -2.170 25.564 27.740 -0.010 0.000 1.789 58 C HN 0.870 nan 8.230 nan 0.000 0.274 59 P HA -0.086 nan 4.420 nan 0.000 0.274 59 P C 0.622 177.919 177.300 -0.005 0.000 1.177 59 P CA 1.628 64.724 63.100 -0.008 0.000 0.766 59 P CB 0.355 32.043 31.700 -0.019 0.000 0.771 60 T N -1.236 113.334 114.554 0.027 0.000 3.123 60 T HA 0.017 4.367 4.350 0.000 0.000 0.259 60 T C -0.504 174.275 174.700 0.133 0.000 0.871 60 T CA 0.263 62.404 62.100 0.068 0.000 0.857 60 T CB -0.371 68.543 68.868 0.077 0.000 1.267 60 T HN 0.420 nan 8.240 nan 0.000 0.556 61 D N 0.922 121.383 120.400 0.102 0.000 2.720 61 D HA -0.132 4.508 4.640 0.000 0.000 0.229 61 D C -0.002 176.452 176.300 0.258 0.000 1.198 61 D CA 1.348 55.416 54.000 0.113 0.000 0.639 61 D CB -1.288 39.562 40.800 0.083 0.000 1.003 61 D HN 0.555 nan 8.370 nan 0.000 0.411 62 F N -2.087 117.878 119.950 0.025 0.000 2.494 62 F HA 0.075 4.603 4.527 0.000 0.000 0.252 62 F C -0.403 175.411 175.800 0.023 0.000 1.287 62 F CA -0.845 57.171 58.000 0.027 0.000 1.030 62 F CB -0.274 38.752 39.000 0.043 0.000 2.192 62 F HN -0.014 nan 8.300 nan 0.000 0.161 63 L N 1.266 122.639 121.223 0.251 0.000 2.395 63 L HA 0.367 4.707 4.340 0.000 0.000 0.269 63 L C 0.832 177.763 176.870 0.100 0.000 1.133 63 L CA 0.061 54.982 54.840 0.135 0.000 0.812 63 L CB 1.566 43.691 42.059 0.110 0.000 1.125 63 L HN 0.549 nan 8.230 nan 0.000 0.452 64 S N 2.527 118.271 115.700 0.073 0.000 2.368 64 S HA 0.006 4.477 4.470 0.000 0.000 0.224 64 S C 0.508 175.146 174.600 0.063 0.000 1.029 64 S CA 0.666 58.903 58.200 0.061 0.000 0.988 64 S CB -0.271 62.959 63.200 0.049 0.000 0.838 64 S HN 0.729 nan 8.310 nan 0.000 0.462 65 V N 1.373 121.328 119.914 0.068 0.000 3.506 65 V HA -0.103 4.017 4.120 0.000 0.000 0.502 65 V C -0.502 175.636 176.094 0.074 0.000 0.682 65 V CA 0.726 63.069 62.300 0.073 0.000 2.052 65 V CB -0.285 31.579 31.823 0.069 0.000 2.483 65 V HN 1.018 nan 8.190 nan 0.000 0.508 66 R N 0.427 120.977 120.500 0.082 0.000 3.974 66 R HA 0.415 4.755 4.340 0.000 0.000 0.258 66 R C 0.361 176.722 176.300 0.103 0.000 0.895 66 R CA 0.004 56.160 56.100 0.093 0.000 0.725 66 R CB 0.289 30.652 30.300 0.106 0.000 1.848 66 R HN 1.690 nan 8.270 nan 0.000 0.416 67 V N -0.195 119.791 119.914 0.120 0.000 2.515 67 V HA 0.012 4.133 4.120 0.000 0.000 0.250 67 V C 0.257 176.442 176.094 0.152 0.000 1.058 67 V CA 1.588 63.949 62.300 0.101 0.000 1.064 67 V CB -0.491 31.373 31.823 0.067 0.000 0.675 67 V HN 0.425 nan 8.190 nan 0.000 0.461 68 Y N 1.000 121.358 120.300 0.097 0.000 2.595 68 Y HA 0.331 4.881 4.550 0.000 0.000 0.347 68 Y C 1.037 177.034 175.900 0.161 0.000 1.025 68 Y CA -0.711 57.469 58.100 0.133 0.000 1.295 68 Y CB 0.925 39.442 38.460 0.096 0.000 1.147 68 Y HN 0.347 nan 8.280 nan 0.000 0.515 69 L N 3.225 124.652 121.223 0.341 0.000 2.162 69 L HA 0.130 4.470 4.340 0.000 0.000 0.205 69 L C 1.169 178.219 176.870 0.300 0.000 1.086 69 L CA 0.220 55.280 54.840 0.367 0.000 0.778 69 L CB -0.913 41.396 42.059 0.417 0.000 0.928 69 L HN 0.685 nan 8.230 nan 0.000 0.446 70 W N 0.067 121.235 121.300 -0.221 0.000 2.483 70 W HA -0.353 4.307 4.660 0.000 0.000 0.308 70 W C 0.967 177.424 176.519 -0.103 0.000 1.626 70 W CA 1.512 58.693 57.345 -0.273 0.000 1.628 70 W CB -1.812 27.406 29.460 -0.404 0.000 0.909 70 W HN 0.320 nan 8.180 nan 0.000 0.484 71 H N 1.573 120.819 119.070 0.293 0.000 3.211 71 H HA 0.160 4.716 4.556 0.000 0.000 0.246 71 H C 0.082 175.462 175.328 0.086 0.000 0.802 71 H CA 1.369 57.506 56.048 0.148 0.000 1.421 71 H CB -0.247 29.586 29.762 0.119 0.000 1.432 71 H HN 0.090 nan 8.280 nan 0.000 0.503 72 E N 2.323 122.599 120.200 0.128 0.000 2.199 72 E HA 0.173 4.523 4.350 0.000 0.000 0.265 72 E C -0.105 176.539 176.600 0.074 0.000 0.882 72 E CA -0.892 55.565 56.400 0.094 0.000 0.759 72 E CB 1.022 30.726 29.700 0.007 0.000 1.148 72 E HN 0.685 nan 8.360 nan 0.000 0.412 73 T N 0.510 115.124 114.554 0.099 0.000 2.726 73 T HA 0.003 4.353 4.350 0.000 0.000 0.294 73 T C 1.240 175.970 174.700 0.051 0.000 1.013 73 T CA 0.035 62.180 62.100 0.074 0.000 0.996 73 T CB 1.290 70.214 68.868 0.094 0.000 1.016 73 T HN 0.434 nan 8.240 nan 0.000 0.529 74 T N -0.256 114.322 114.554 0.040 0.000 2.812 74 T HA -0.106 4.245 4.350 0.000 0.000 0.264 74 T C 2.130 176.859 174.700 0.048 0.000 1.042 74 T CA 1.600 63.726 62.100 0.043 0.000 1.140 74 T CB -0.509 68.381 68.868 0.037 0.000 0.870 74 T HN 0.757 nan 8.240 nan 0.000 0.445 75 R N 0.953 121.475 120.500 0.037 0.000 2.096 75 R HA -0.021 4.320 4.340 0.000 0.000 0.235 75 R C 2.564 178.891 176.300 0.045 0.000 1.127 75 R CA 2.006 58.122 56.100 0.027 0.000 0.968 75 R CB -0.884 29.420 30.300 0.007 0.000 0.861 75 R HN 0.479 nan 8.270 nan 0.000 0.440 76 S N 0.353 116.093 115.700 0.066 0.000 2.447 76 S HA -0.054 4.417 4.470 0.000 0.000 0.233 76 S C 1.982 176.607 174.600 0.042 0.000 1.006 76 S CA 0.810 59.049 58.200 0.064 0.000 0.957 76 S CB -0.073 63.218 63.200 0.152 0.000 0.773 76 S HN 0.217 nan 8.310 nan 0.000 0.507 77 M N 1.102 120.732 119.600 0.049 0.000 2.156 77 M HA 0.166 4.646 4.480 0.000 0.000 0.264 77 M C 2.348 178.676 176.300 0.047 0.000 1.067 77 M CA 1.490 56.813 55.300 0.038 0.000 1.131 77 M CB -1.887 30.734 32.600 0.034 0.000 1.368 77 M HN 0.651 nan 8.290 nan 0.000 0.416 78 G N 0.244 109.092 108.800 0.081 0.000 3.586 78 G HA2 -0.252 3.708 3.960 0.000 0.000 0.212 78 G HA3 -0.252 3.708 3.960 0.000 0.000 0.212 78 G C 0.286 175.323 174.900 0.228 0.000 1.411 78 G CA -0.071 45.105 45.100 0.128 0.000 0.898 78 G HN 0.385 nan 8.290 nan 0.000 0.575 79 L N 2.005 123.306 121.223 0.130 0.000 2.262 79 L HA 0.689 5.029 4.340 0.000 0.000 0.288 79 L C 0.238 177.208 176.870 0.167 0.000 1.035 79 L CA -0.079 54.849 54.840 0.146 0.000 0.820 79 L CB 1.297 43.356 42.059 0.000 0.000 1.204 79 L HN 0.704 nan 8.230 nan 0.000 0.424 80 A N 5.569 128.557 122.820 0.279 0.000 2.310 80 A HA 0.730 5.051 4.320 0.000 0.000 0.304 80 A C -1.074 176.744 177.584 0.389 0.000 1.231 80 A CA -0.324 51.840 52.037 0.211 0.000 0.799 80 A CB 0.627 19.687 19.000 0.101 0.000 1.162 80 A HN 0.780 nan 8.150 nan 0.000 0.486 81 Y N 0.000 120.297 120.300 -0.005 0.000 0.000 81 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 81 Y CA 0.000 58.097 58.100 -0.004 0.000 0.000 81 Y CB 0.000 38.459 38.460 -0.002 0.000 0.000 81 Y HN 0.000 nan 8.280 nan 0.000 0.000