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 2opo_1_B DATA FIRST_RESID 6 DATA SEQUENCE TPQDIADRER IFKRFDTNGD GKISSSELGD ALKTLGSVTP DEVRRMMAEI DATA SEQUENCE DTDGDGFISF DEFTDFARAN RGLVKDVSKI F 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.691 174.700 -0.015 0.000 1.109 6 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 6 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 7 P HA -0.100 nan 4.420 nan 0.000 0.216 7 P C 1.561 178.854 177.300 -0.012 0.000 1.150 7 P CA 1.260 64.352 63.100 -0.013 0.000 0.843 7 P CB 0.131 31.824 31.700 -0.010 0.000 0.787 8 Q N -0.351 119.443 119.800 -0.010 0.000 2.167 8 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 8 Q C 1.608 177.602 176.000 -0.010 0.000 0.970 8 Q CA 1.556 57.355 55.803 -0.008 0.000 0.855 8 Q CB -0.901 27.834 28.738 -0.005 0.000 0.911 8 Q HN 0.177 nan 8.270 nan 0.000 0.438 9 D N -0.325 120.067 120.400 -0.013 0.000 2.097 9 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 9 D C 1.620 177.907 176.300 -0.021 0.000 0.989 9 D CA 1.021 55.012 54.000 -0.016 0.000 0.827 9 D CB -0.088 40.701 40.800 -0.018 0.000 0.966 9 D HN 0.270 nan 8.370 nan 0.000 0.456 10 I N 1.306 121.862 120.570 -0.024 0.000 2.202 10 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 10 I C 2.527 178.628 176.117 -0.026 0.000 1.091 10 I CA 0.494 61.775 61.300 -0.032 0.000 1.368 10 I CB -1.621 36.358 38.000 -0.035 0.000 1.058 10 I HN -0.120 nan 8.210 nan 0.000 0.410 11 A N 0.658 123.468 122.820 -0.017 0.000 1.948 11 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 11 A C 2.043 179.623 177.584 -0.006 0.000 1.177 11 A CA 2.312 54.343 52.037 -0.010 0.000 0.636 11 A CB -0.867 18.129 19.000 -0.006 0.000 0.815 11 A HN 0.374 nan 8.150 nan 0.000 0.449 12 D N -1.060 119.335 120.400 -0.008 0.000 2.097 12 D HA -0.074 4.565 4.640 -0.001 0.000 0.197 12 D C 2.315 178.607 176.300 -0.013 0.000 0.984 12 D CA 1.030 55.026 54.000 -0.007 0.000 0.826 12 D CB -0.157 40.639 40.800 -0.007 0.000 0.973 12 D HN 0.359 nan 8.370 nan 0.000 0.460 13 R N 0.433 120.921 120.500 -0.020 0.000 2.075 13 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 13 R C 2.220 178.515 176.300 -0.009 0.000 1.126 13 R CA 1.316 57.400 56.100 -0.028 0.000 0.963 13 R CB -0.276 30.000 30.300 -0.040 0.000 0.858 13 R HN 0.479 nan 8.270 nan 0.000 0.435 14 E N 0.864 121.059 120.200 -0.009 0.000 2.106 14 E HA -0.249 4.101 4.350 -0.001 0.000 0.192 14 E C 2.036 178.674 176.600 0.063 0.000 0.984 14 E CA 0.941 57.353 56.400 0.021 0.000 0.806 14 E CB -0.232 29.462 29.700 -0.011 0.000 0.750 14 E HN 0.151 nan 8.360 nan 0.000 0.458 15 R N 1.055 121.572 120.500 0.028 0.000 2.115 15 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 15 R C 2.407 178.716 176.300 0.014 0.000 1.133 15 R CA 2.393 58.508 56.100 0.026 0.000 0.935 15 R CB -0.369 29.938 30.300 0.013 0.000 0.853 15 R HN 0.313 nan 8.270 nan 0.000 0.433 16 I N -0.371 120.178 120.570 -0.035 0.000 2.202 16 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 16 I C 2.199 178.157 176.117 -0.265 0.000 1.091 16 I CA 1.176 62.378 61.300 -0.162 0.000 1.368 16 I CB -0.424 37.422 38.000 -0.257 0.000 1.058 16 I HN 0.197 nan 8.210 nan 0.000 0.410 17 F N 2.242 122.033 119.950 -0.265 0.000 2.095 17 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 17 F C 2.476 178.238 175.800 -0.062 0.000 1.104 17 F CA 1.831 59.708 58.000 -0.204 0.000 1.232 17 F CB -0.190 38.739 39.000 -0.118 0.000 0.987 17 F HN -0.155 nan 8.300 nan 0.000 0.475 18 K N -0.210 120.283 120.400 0.156 0.000 2.148 18 K HA -0.183 4.136 4.320 -0.001 0.000 0.204 18 K C 2.303 178.930 176.600 0.045 0.000 1.050 18 K CA 1.120 57.470 56.287 0.105 0.000 0.942 18 K CB -0.292 32.283 32.500 0.126 0.000 0.724 18 K HN 0.252 nan 8.250 nan 0.000 0.446 19 R N 0.391 120.929 120.500 0.063 0.000 2.091 19 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 19 R C 1.799 178.235 176.300 0.226 0.000 1.136 19 R CA 1.487 57.669 56.100 0.136 0.000 0.959 19 R CB -0.105 30.300 30.300 0.176 0.000 0.856 19 R HN 0.092 nan 8.270 nan 0.000 0.437 20 F N 0.861 120.736 119.950 -0.126 0.000 2.259 20 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 20 F C 1.037 176.714 175.800 -0.205 0.000 1.088 20 F CA 0.522 58.422 58.000 -0.166 0.000 1.358 20 F CB -0.687 38.181 39.000 -0.220 0.000 1.040 20 F HN 0.008 nan 8.300 nan 0.000 0.505 21 D N 0.379 120.732 120.400 -0.078 0.000 2.608 21 D HA 0.030 4.669 4.640 -0.001 0.000 0.224 21 D C 1.386 177.664 176.300 -0.037 0.000 1.123 21 D CA 0.284 54.207 54.000 -0.128 0.000 1.030 21 D CB -0.002 40.669 40.800 -0.216 0.000 1.093 21 D HN 0.215 nan 8.370 nan 0.000 0.497 22 T N -0.565 113.973 114.554 -0.027 0.000 2.915 22 T HA -0.194 4.155 4.350 -0.001 0.000 0.269 22 T C 1.418 176.114 174.700 -0.006 0.000 1.071 22 T CA 0.726 62.819 62.100 -0.012 0.000 1.132 22 T CB -0.184 68.672 68.868 -0.020 0.000 0.878 22 T HN 0.310 nan 8.240 nan 0.000 0.479 23 N N 1.556 120.251 118.700 -0.008 0.000 2.336 23 N HA 0.163 4.902 4.740 -0.001 0.000 0.189 23 N C 1.505 177.022 175.510 0.012 0.000 1.113 23 N CA 0.599 53.650 53.050 0.001 0.000 0.858 23 N CB -0.597 37.889 38.487 -0.000 0.000 0.970 23 N HN 0.609 nan 8.380 nan 0.000 0.471 24 G N 1.744 110.554 108.800 0.017 0.000 2.203 24 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.263 24 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.263 24 G C 0.314 175.243 174.900 0.048 0.000 1.012 24 G CA 0.675 45.797 45.100 0.036 0.000 0.749 24 G HN 0.675 nan 8.290 nan 0.000 0.512 25 D N -0.702 119.726 120.400 0.047 0.000 2.340 25 D HA 0.349 4.989 4.640 -0.001 0.000 0.220 25 D C 1.785 178.140 176.300 0.090 0.000 1.039 25 D CA 0.580 54.613 54.000 0.056 0.000 0.866 25 D CB -0.562 40.262 40.800 0.039 0.000 0.913 25 D HN 1.529 nan 8.370 nan 0.000 0.523 26 G N 0.555 109.441 108.800 0.143 0.000 2.141 26 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.242 26 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.242 26 G C 0.003 175.109 174.900 0.343 0.000 0.982 26 G CA 0.353 45.598 45.100 0.242 0.000 0.662 26 G HN 0.723 nan 8.290 nan 0.000 0.527 27 K N -0.579 119.959 120.400 0.229 0.000 2.508 27 K HA 0.761 5.080 4.320 -0.001 0.000 0.260 27 K C -0.939 175.685 176.600 0.041 0.000 0.949 27 K CA -1.377 55.045 56.287 0.224 0.000 0.834 27 K CB 2.070 34.658 32.500 0.145 0.000 1.365 27 K HN -0.030 nan 8.250 nan 0.000 0.437 28 I N 2.744 123.319 120.570 0.008 0.000 2.304 28 I HA 0.100 4.269 4.170 -0.001 0.000 0.291 28 I C 0.763 176.886 176.117 0.009 0.000 1.018 28 I CA -0.162 61.104 61.300 -0.057 0.000 1.260 28 I CB 0.630 38.594 38.000 -0.061 0.000 1.390 28 I HN 0.846 nan 8.210 nan 0.000 0.475 29 S N 4.127 119.824 115.700 -0.005 0.000 2.669 29 S HA 0.326 4.795 4.470 -0.001 0.000 0.270 29 S C 1.226 175.823 174.600 -0.004 0.000 1.225 29 S CA -0.476 57.725 58.200 0.002 0.000 0.991 29 S CB 1.332 64.529 63.200 -0.005 0.000 0.987 29 S HN 0.528 nan 8.310 nan 0.000 0.552 30 S N 1.356 117.054 115.700 -0.003 0.000 2.370 30 S HA -0.136 4.334 4.470 -0.001 0.000 0.226 30 S C 2.276 176.860 174.600 -0.027 0.000 1.033 30 S CA 1.606 59.800 58.200 -0.010 0.000 1.011 30 S CB -0.854 62.342 63.200 -0.007 0.000 0.852 30 S HN 0.941 nan 8.310 nan 0.000 0.457 31 S N 1.672 117.355 115.700 -0.029 0.000 2.402 31 S HA -0.067 4.403 4.470 -0.001 0.000 0.229 31 S C 1.601 176.163 174.600 -0.064 0.000 1.021 31 S CA 0.883 59.058 58.200 -0.042 0.000 0.974 31 S CB -0.432 62.748 63.200 -0.034 0.000 0.800 31 S HN 0.546 nan 8.310 nan 0.000 0.484 32 E N 0.886 121.048 120.200 -0.063 0.000 2.072 32 E HA -0.058 4.291 4.350 -0.001 0.000 0.191 32 E C 2.020 178.529 176.600 -0.151 0.000 0.985 32 E CA 1.120 57.464 56.400 -0.094 0.000 0.801 32 E CB -0.309 29.351 29.700 -0.067 0.000 0.750 32 E HN 0.442 nan 8.360 nan 0.000 0.452 33 L N 0.663 121.827 121.223 -0.098 0.000 2.017 33 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 33 L C 2.198 178.976 176.870 -0.155 0.000 1.073 33 L CA 2.218 56.990 54.840 -0.113 0.000 0.745 33 L CB -0.847 41.202 42.059 -0.017 0.000 0.894 33 L HN 0.099 nan 8.230 nan 0.000 0.432 34 G N -1.188 107.547 108.800 -0.108 0.000 2.440 34 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 34 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 34 G C 1.260 176.082 174.900 -0.131 0.000 1.154 34 G CA 0.898 45.938 45.100 -0.100 0.000 0.767 34 G HN 0.425 nan 8.290 nan 0.000 0.552 35 D N 0.907 121.217 120.400 -0.150 0.000 2.117 35 D HA -0.007 4.632 4.640 -0.001 0.000 0.197 35 D C 2.825 178.986 176.300 -0.232 0.000 0.987 35 D CA 1.170 55.076 54.000 -0.157 0.000 0.829 35 D CB -0.463 40.254 40.800 -0.138 0.000 0.961 35 D HN 0.293 nan 8.370 nan 0.000 0.460 36 A N 0.666 123.249 122.820 -0.395 0.000 1.883 36 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 36 A C 2.388 179.761 177.584 -0.351 0.000 1.186 36 A CA 1.038 52.695 52.037 -0.632 0.000 0.624 36 A CB -0.873 17.240 19.000 -1.478 0.000 0.822 36 A HN 0.218 nan 8.150 nan 0.000 0.444 37 L N -0.858 120.218 121.223 -0.245 0.000 2.083 37 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 37 L C 2.500 179.321 176.870 -0.082 0.000 1.083 37 L CA 1.694 56.466 54.840 -0.114 0.000 0.752 37 L CB -0.387 41.626 42.059 -0.078 0.000 0.899 37 L HN 0.347 nan 8.230 nan 0.000 0.433 38 K N -0.457 119.886 120.400 -0.096 0.000 2.280 38 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 38 K C 2.041 178.608 176.600 -0.054 0.000 1.047 38 K CA 1.689 57.936 56.287 -0.067 0.000 0.942 38 K CB -0.257 32.201 32.500 -0.070 0.000 0.739 38 K HN 0.489 nan 8.250 nan 0.000 0.457 39 T N -0.558 113.954 114.554 -0.070 0.000 2.962 39 T HA -0.064 4.286 4.350 -0.001 0.000 0.270 39 T C 1.766 176.456 174.700 -0.017 0.000 1.088 39 T CA 0.694 62.767 62.100 -0.044 0.000 1.127 39 T CB -0.279 68.559 68.868 -0.049 0.000 0.883 39 T HN 0.105 nan 8.240 nan 0.000 0.493 40 L N 0.936 122.154 121.223 -0.009 0.000 2.265 40 L HA 0.112 4.451 4.340 -0.001 0.000 0.215 40 L C 3.049 179.930 176.870 0.018 0.000 1.117 40 L CA 0.945 55.796 54.840 0.018 0.000 0.782 40 L CB -0.943 41.140 42.059 0.040 0.000 0.914 40 L HN 0.476 nan 8.230 nan 0.000 0.441 41 G N -0.390 108.414 108.800 0.007 0.000 2.479 41 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.220 41 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.220 41 G C 1.312 176.215 174.900 0.005 0.000 1.115 41 G CA 1.022 46.126 45.100 0.007 0.000 0.757 41 G HN 0.516 nan 8.290 nan 0.000 0.560 42 S N -0.558 115.144 115.700 0.002 0.000 2.562 42 S HA 0.422 4.891 4.470 -0.001 0.000 0.246 42 S C 0.223 174.826 174.600 0.005 0.000 1.056 42 S CA -0.503 57.698 58.200 0.002 0.000 1.042 42 S CB 0.570 63.769 63.200 -0.002 0.000 0.822 42 S HN 0.163 nan 8.310 nan 0.000 0.465 43 V N 3.923 123.842 119.914 0.009 0.000 2.788 43 V HA 0.325 4.445 4.120 -0.001 0.000 0.307 43 V C 0.739 176.836 176.094 0.004 0.000 1.069 43 V CA 0.737 63.043 62.300 0.010 0.000 1.173 43 V CB 0.758 32.589 31.823 0.014 0.000 0.925 43 V HN 0.783 nan 8.190 nan 0.000 0.492 44 T N 4.540 119.096 114.554 0.003 0.000 2.918 44 T HA 0.453 4.803 4.350 -0.001 0.000 0.283 44 T C -1.737 172.959 174.700 -0.006 0.000 1.001 44 T CA -1.526 60.573 62.100 -0.001 0.000 1.041 44 T CB 1.292 70.160 68.868 -0.000 0.000 1.028 44 T HN 0.521 nan 8.240 nan 0.000 0.511 45 P HA -0.114 nan 4.420 nan 0.000 0.216 45 P C 1.053 178.343 177.300 -0.016 0.000 1.154 45 P CA 1.117 64.208 63.100 -0.015 0.000 0.865 45 P CB 0.009 31.700 31.700 -0.015 0.000 0.789 46 D N -0.664 119.729 120.400 -0.012 0.000 2.117 46 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 46 D C 1.900 178.194 176.300 -0.011 0.000 0.987 46 D CA 1.127 55.120 54.000 -0.011 0.000 0.829 46 D CB -0.508 40.288 40.800 -0.006 0.000 0.961 46 D HN 0.335 nan 8.370 nan 0.000 0.460 47 E N 0.114 120.311 120.200 -0.006 0.000 2.077 47 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 47 E C 2.290 178.883 176.600 -0.012 0.000 0.989 47 E CA 0.522 56.920 56.400 -0.003 0.000 0.800 47 E CB 0.133 29.836 29.700 0.005 0.000 0.746 47 E HN 0.057 nan 8.360 nan 0.000 0.452 48 V N 1.202 121.106 119.914 -0.017 0.000 2.295 48 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 48 V C 2.437 178.508 176.094 -0.039 0.000 1.049 48 V CA 2.108 64.391 62.300 -0.029 0.000 1.024 48 V CB -0.525 31.279 31.823 -0.031 0.000 0.648 48 V HN 0.224 nan 8.190 nan 0.000 0.447 49 R N 0.083 120.561 120.500 -0.036 0.000 2.083 49 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 49 R C 2.528 178.807 176.300 -0.036 0.000 1.137 49 R CA 1.804 57.880 56.100 -0.041 0.000 0.951 49 R CB -0.225 30.054 30.300 -0.036 0.000 0.851 49 R HN 0.438 nan 8.270 nan 0.000 0.434 50 R N -0.566 119.919 120.500 -0.025 0.000 2.120 50 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 50 R C 2.285 178.569 176.300 -0.025 0.000 1.123 50 R CA 1.237 57.325 56.100 -0.019 0.000 0.975 50 R CB -0.168 30.127 30.300 -0.009 0.000 0.866 50 R HN 0.263 nan 8.270 nan 0.000 0.446 51 M N -0.063 119.516 119.600 -0.035 0.000 2.156 51 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 51 M C 2.168 178.422 176.300 -0.077 0.000 1.067 51 M CA 1.469 56.734 55.300 -0.058 0.000 1.131 51 M CB -0.465 32.096 32.600 -0.066 0.000 1.368 51 M HN 0.113 nan 8.290 nan 0.000 0.416 52 M N -0.238 119.321 119.600 -0.068 0.000 2.108 52 M HA -0.152 4.328 4.480 -0.001 0.000 0.261 52 M C 2.292 178.561 176.300 -0.051 0.000 1.066 52 M CA 1.855 57.114 55.300 -0.068 0.000 1.107 52 M CB -1.573 30.983 32.600 -0.074 0.000 1.356 52 M HN 0.290 nan 8.290 nan 0.000 0.406 53 A N -0.085 122.711 122.820 -0.040 0.000 1.978 53 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 53 A C 2.064 179.638 177.584 -0.016 0.000 1.170 53 A CA 1.445 53.467 52.037 -0.025 0.000 0.636 53 A CB -0.482 18.506 19.000 -0.019 0.000 0.810 53 A HN 0.453 nan 8.150 nan 0.000 0.448 54 E N -0.381 119.806 120.200 -0.022 0.000 2.106 54 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 54 E C 1.852 178.448 176.600 -0.007 0.000 0.984 54 E CA 1.133 57.529 56.400 -0.007 0.000 0.806 54 E CB -0.157 29.539 29.700 -0.008 0.000 0.750 54 E HN 0.767 nan 8.360 nan 0.000 0.458 55 I N 0.285 120.827 120.570 -0.046 0.000 3.172 55 I HA -0.039 4.131 4.170 -0.001 0.000 0.278 55 I C 0.813 176.930 176.117 -0.000 0.000 1.174 55 I CA -0.043 61.230 61.300 -0.045 0.000 1.445 55 I CB 0.280 38.184 38.000 -0.159 0.000 1.175 55 I HN -0.163 nan 8.210 nan 0.000 0.447 56 D N 1.628 122.025 120.400 -0.005 0.000 2.545 56 D HA 0.003 4.643 4.640 -0.001 0.000 0.227 56 D C 1.138 177.449 176.300 0.018 0.000 1.150 56 D CA 0.334 54.343 54.000 0.016 0.000 1.046 56 D CB 0.393 41.193 40.800 0.000 0.000 1.098 56 D HN 0.075 nan 8.370 nan 0.000 0.502 57 T N 1.209 115.778 114.554 0.027 0.000 2.759 57 T HA -0.209 4.140 4.350 -0.001 0.000 0.269 57 T C 1.181 175.895 174.700 0.025 0.000 1.042 57 T CA 1.591 63.705 62.100 0.024 0.000 1.140 57 T CB -0.128 68.757 68.868 0.028 0.000 0.864 57 T HN 0.542 nan 8.240 nan 0.000 0.455 58 D N 0.390 120.810 120.400 0.034 0.000 2.340 58 D HA 0.203 4.842 4.640 -0.001 0.000 0.220 58 D C 1.507 177.827 176.300 0.033 0.000 1.039 58 D CA 0.692 54.713 54.000 0.034 0.000 0.866 58 D CB -0.711 40.114 40.800 0.042 0.000 0.913 58 D HN 0.452 nan 8.370 nan 0.000 0.523 59 G N 1.668 110.486 108.800 0.029 0.000 2.148 59 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.254 59 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.254 59 G C 0.666 175.580 174.900 0.022 0.000 0.981 59 G CA 0.572 45.681 45.100 0.016 0.000 0.670 59 G HN 0.551 nan 8.290 nan 0.000 0.528 60 D N 0.033 120.467 120.400 0.058 0.000 2.363 60 D HA 0.308 4.947 4.640 -0.001 0.000 0.220 60 D C 1.843 178.190 176.300 0.078 0.000 0.994 60 D CA 1.022 55.083 54.000 0.102 0.000 0.890 60 D CB -0.647 40.248 40.800 0.159 0.000 0.906 60 D HN 1.655 nan 8.370 nan 0.000 0.530 61 G N -0.967 107.809 108.800 -0.039 0.000 2.159 61 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.227 61 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.227 61 G C -0.135 174.448 174.900 -0.529 0.000 0.986 61 G CA 0.020 44.956 45.100 -0.274 0.000 0.651 61 G HN 0.312 nan 8.290 nan 0.000 0.523 62 F N -0.357 119.591 119.950 -0.004 0.000 2.588 62 F HA 0.712 5.238 4.527 -0.001 0.000 0.314 62 F C 0.399 176.200 175.800 0.002 0.000 1.069 62 F CA -1.236 56.761 58.000 -0.004 0.000 0.931 62 F CB 1.591 40.592 39.000 0.001 0.000 1.260 62 F HN -0.074 nan 8.300 nan 0.000 0.465 63 I N 2.244 122.932 120.570 0.197 0.000 2.297 63 I HA 0.235 4.405 4.170 -0.001 0.000 0.291 63 I C 0.103 176.309 176.117 0.147 0.000 1.033 63 I CA -0.365 61.014 61.300 0.130 0.000 1.253 63 I CB 0.944 38.992 38.000 0.080 0.000 1.396 63 I HN 0.633 nan 8.210 nan 0.000 0.476 64 S N 5.253 121.037 115.700 0.141 0.000 2.614 64 S HA 0.160 4.629 4.470 -0.001 0.000 0.265 64 S C 0.908 175.622 174.600 0.190 0.000 1.303 64 S CA -0.484 57.803 58.200 0.143 0.000 1.000 64 S CB 0.885 64.157 63.200 0.120 0.000 0.935 64 S HN 0.598 nan 8.310 nan 0.000 0.551 65 F N 1.407 121.405 119.950 0.079 0.000 2.134 65 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 65 F C 1.632 177.532 175.800 0.167 0.000 1.097 65 F CA 2.031 60.106 58.000 0.125 0.000 1.264 65 F CB -0.614 38.428 39.000 0.070 0.000 1.001 65 F HN 0.604 nan 8.300 nan 0.000 0.479 66 D N 0.495 120.945 120.400 0.082 0.000 2.133 66 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 66 D C 2.146 178.423 176.300 -0.037 0.000 0.997 66 D CA 1.845 55.837 54.000 -0.013 0.000 0.840 66 D CB -0.462 40.377 40.800 0.064 0.000 0.947 66 D HN 0.499 nan 8.370 nan 0.000 0.452 67 E N -0.672 119.548 120.200 0.034 0.000 2.072 67 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 67 E C 1.881 178.517 176.600 0.061 0.000 0.985 67 E CA 0.339 56.768 56.400 0.049 0.000 0.801 67 E CB -0.170 29.575 29.700 0.074 0.000 0.750 67 E HN 0.228 nan 8.360 nan 0.000 0.452 68 F N 1.560 121.458 119.950 -0.086 0.000 2.146 68 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 68 F C 2.257 178.001 175.800 -0.094 0.000 1.096 68 F CA 1.474 59.431 58.000 -0.072 0.000 1.275 68 F CB -0.381 38.556 39.000 -0.105 0.000 1.008 68 F HN -0.125 nan 8.300 nan 0.000 0.480 69 T N 0.158 114.527 114.554 -0.308 0.000 2.788 69 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 69 T C 1.472 176.021 174.700 -0.251 0.000 1.044 69 T CA 1.609 63.480 62.100 -0.383 0.000 1.139 69 T CB -0.375 68.236 68.868 -0.429 0.000 0.867 69 T HN 0.268 nan 8.240 nan 0.000 0.454 70 D N 0.599 120.910 120.400 -0.148 0.000 2.117 70 D HA -0.063 4.576 4.640 -0.001 0.000 0.197 70 D C 1.733 177.976 176.300 -0.095 0.000 0.987 70 D CA 0.801 54.748 54.000 -0.089 0.000 0.829 70 D CB -0.470 40.312 40.800 -0.030 0.000 0.961 70 D HN 0.355 nan 8.370 nan 0.000 0.460 71 F N 1.710 121.523 119.950 -0.229 0.000 2.134 71 F HA -0.143 4.384 4.527 0.001 0.000 0.299 71 F C 2.199 177.823 175.800 -0.293 0.000 1.097 71 F CA 1.644 59.502 58.000 -0.237 0.000 1.264 71 F CB -0.197 38.655 39.000 -0.247 0.000 1.001 71 F HN -0.065 nan 8.300 nan 0.000 0.479 72 A N 0.501 123.030 122.820 -0.485 0.000 1.929 72 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 72 A C 2.313 179.683 177.584 -0.357 0.000 1.176 72 A CA 1.103 52.834 52.037 -0.510 0.000 0.628 72 A CB -0.646 18.022 19.000 -0.555 0.000 0.816 72 A HN 0.412 nan 8.150 nan 0.000 0.444 73 R N -0.478 119.856 120.500 -0.277 0.000 2.127 73 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 73 R C 2.101 178.279 176.300 -0.203 0.000 1.134 73 R CA 1.304 57.289 56.100 -0.191 0.000 0.975 73 R CB -0.338 29.878 30.300 -0.139 0.000 0.865 73 R HN 0.507 nan 8.270 nan 0.000 0.447 74 A N 0.350 123.004 122.820 -0.276 0.000 2.178 74 A HA 0.053 4.373 4.320 -0.001 0.000 0.211 74 A C 0.466 177.865 177.584 -0.308 0.000 1.157 74 A CA 0.304 52.188 52.037 -0.255 0.000 0.780 74 A CB 0.302 19.151 19.000 -0.253 0.000 0.828 74 A HN 0.206 nan 8.150 nan 0.000 0.476 75 N N -0.231 118.221 118.700 -0.414 0.000 2.703 75 N HA 0.172 4.912 4.740 -0.001 0.000 0.283 75 N C 0.196 175.556 175.510 -0.249 0.000 1.851 75 N CA -0.195 52.628 53.050 -0.379 0.000 0.826 75 N CB 0.731 38.827 38.487 -0.652 0.000 1.239 75 N HN 0.342 nan 8.380 nan 0.000 0.495 76 R N 0.017 120.418 120.500 -0.166 0.000 2.115 76 R HA -0.026 4.314 4.340 -0.001 0.000 0.230 76 R C 2.077 178.345 176.300 -0.053 0.000 1.111 76 R CA 1.474 57.512 56.100 -0.102 0.000 0.976 76 R CB 0.008 30.263 30.300 -0.076 0.000 0.870 76 R HN 0.238 nan 8.270 nan 0.000 0.445 77 G N 1.402 110.174 108.800 -0.046 0.000 2.394 77 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.215 77 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.215 77 G C 1.393 176.302 174.900 0.015 0.000 1.165 77 G CA 0.189 45.283 45.100 -0.010 0.000 0.784 77 G HN 0.185 nan 8.290 nan 0.000 0.535 78 L N 0.908 122.135 121.223 0.007 0.000 1.990 78 L HA -0.096 4.243 4.340 -0.001 0.000 0.213 78 L C 2.832 179.756 176.870 0.091 0.000 1.072 78 L CA 1.762 56.636 54.840 0.058 0.000 0.755 78 L CB -0.553 41.541 42.059 0.058 0.000 0.889 78 L HN 0.071 nan 8.230 nan 0.000 0.432 79 V N -0.156 119.792 119.914 0.058 0.000 2.343 79 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 79 V C 2.670 178.831 176.094 0.110 0.000 1.051 79 V CA 2.054 64.416 62.300 0.103 0.000 1.036 79 V CB -0.704 31.141 31.823 0.036 0.000 0.654 79 V HN 0.557 nan 8.190 nan 0.000 0.451 80 K N 0.794 121.236 120.400 0.069 0.000 2.020 80 K HA -0.228 4.091 4.320 -0.001 0.000 0.212 80 K C 1.720 178.370 176.600 0.084 0.000 1.050 80 K CA 2.335 58.663 56.287 0.069 0.000 0.929 80 K CB -0.558 31.968 32.500 0.043 0.000 0.714 80 K HN 0.472 nan 8.250 nan 0.000 0.443 81 D N -0.197 120.251 120.400 0.081 0.000 2.084 81 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 81 D C 2.039 178.404 176.300 0.108 0.000 0.990 81 D CA 1.423 55.472 54.000 0.082 0.000 0.826 81 D CB -0.535 40.310 40.800 0.076 0.000 0.971 81 D HN 0.063 nan 8.370 nan 0.000 0.453 82 V N 1.085 121.093 119.914 0.157 0.000 2.380 82 V HA -0.247 3.873 4.120 -0.001 0.000 0.251 82 V C 2.434 178.689 176.094 0.268 0.000 1.063 82 V CA 1.964 64.408 62.300 0.240 0.000 1.055 82 V CB -0.675 31.338 31.823 0.317 0.000 0.657 82 V HN 0.255 nan 8.190 nan 0.000 0.455 83 S N -1.000 114.832 115.700 0.220 0.000 2.571 83 S HA -0.191 4.279 4.470 -0.001 0.000 0.245 83 S C 1.715 176.404 174.600 0.148 0.000 0.976 83 S CA 1.569 59.892 58.200 0.206 0.000 0.954 83 S CB -0.259 63.039 63.200 0.163 0.000 0.756 83 S HN 0.693 nan 8.310 nan 0.000 0.535 84 K N -0.129 120.332 120.400 0.102 0.000 2.370 84 K HA 0.408 4.728 4.320 -0.001 0.000 0.194 84 K C 1.634 178.229 176.600 -0.008 0.000 1.070 84 K CA 0.352 56.668 56.287 0.048 0.000 0.998 84 K CB 0.094 32.615 32.500 0.035 0.000 0.911 84 K HN 0.361 nan 8.250 nan 0.000 0.533 85 I N 0.243 120.776 120.570 -0.061 0.000 2.406 85 I HA -0.075 4.095 4.170 -0.001 0.000 0.249 85 I C 0.427 176.324 176.117 -0.367 0.000 1.122 85 I CA 0.884 62.029 61.300 -0.259 0.000 1.431 85 I CB 0.100 37.847 38.000 -0.421 0.000 1.087 85 I HN -0.058 nan 8.210 nan 0.000 0.424 86 F N 0.000 119.972 119.950 0.037 0.000 0.000 86 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 86 F CA 0.000 58.020 58.000 0.032 0.000 0.000 86 F CB 0.000 39.024 39.000 0.040 0.000 0.000 86 F HN 0.000 nan 8.300 nan 0.000 0.000