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 2qgp_1_A DATA FIRST_RESID 13 DATA SEQUENCE VKREKEKARE LRRSQWWKNR IARGICHYCG EIFPPEELTX DHLVPVVRGG DATA SEQUENCE KSTRGNVVPA CKECNNRKKY LLPVEWEEYL DSL 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.068 176.094 -0.044 0.000 1.182 13 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 13 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 14 K N 1.792 122.171 120.400 -0.035 0.000 1.989 14 K HA -0.335 3.985 4.320 0.000 0.000 0.230 14 K C 2.053 178.637 176.600 -0.027 0.000 0.983 14 K CA 3.405 59.676 56.287 -0.028 0.000 1.003 14 K CB -0.445 32.040 32.500 -0.025 0.000 0.756 14 K HN 0.600 nan 8.250 nan 0.000 0.465 15 R N -0.237 120.245 120.500 -0.029 0.000 2.195 15 R HA 0.057 4.397 4.340 0.000 0.000 0.197 15 R C 2.177 178.458 176.300 -0.032 0.000 0.990 15 R CA 0.555 56.639 56.100 -0.027 0.000 1.048 15 R CB -0.079 30.207 30.300 -0.024 0.000 0.997 15 R HN 0.202 nan 8.270 nan 0.000 0.502 16 E N 1.743 121.917 120.200 -0.044 0.000 2.110 16 E HA -0.159 4.191 4.350 0.000 0.000 0.193 16 E C 1.476 178.042 176.600 -0.055 0.000 0.988 16 E CA 1.296 57.662 56.400 -0.056 0.000 0.804 16 E CB 0.102 29.752 29.700 -0.083 0.000 0.745 16 E HN 0.122 nan 8.360 nan 0.000 0.458 17 K N -0.109 120.258 120.400 -0.054 0.000 2.504 17 K HA -0.076 4.244 4.320 0.000 0.000 0.195 17 K C 0.603 177.197 176.600 -0.010 0.000 1.036 17 K CA 0.979 57.248 56.287 -0.030 0.000 0.984 17 K CB 0.170 32.651 32.500 -0.032 0.000 0.788 17 K HN 0.160 nan 8.250 nan 0.000 0.488 18 E N -0.878 119.311 120.200 -0.019 0.000 2.601 18 E HA -0.001 4.349 4.350 0.000 0.000 0.219 18 E C 0.903 177.491 176.600 -0.019 0.000 0.964 18 E CA -0.095 56.295 56.400 -0.017 0.000 1.050 18 E CB 0.667 30.358 29.700 -0.015 0.000 1.068 18 E HN 0.092 nan 8.360 nan 0.000 0.496 19 K N 1.127 121.515 120.400 -0.020 0.000 2.426 19 K HA 0.158 4.478 4.320 0.000 0.000 0.193 19 K C 1.687 178.275 176.600 -0.020 0.000 1.028 19 K CA 0.595 56.870 56.287 -0.019 0.000 1.047 19 K CB 0.230 32.717 32.500 -0.022 0.000 0.821 19 K HN 0.060 nan 8.250 nan 0.000 0.513 20 A N 1.334 124.141 122.820 -0.021 0.000 1.898 20 A HA -0.005 4.315 4.320 0.000 0.000 0.214 20 A C 1.927 179.448 177.584 -0.104 0.000 1.183 20 A CA 0.473 52.481 52.037 -0.047 0.000 0.622 20 A CB -0.250 18.749 19.000 -0.002 0.000 0.824 20 A HN 0.135 nan 8.150 nan 0.000 0.444 21 R N 0.421 120.878 120.500 -0.071 0.000 2.249 21 R HA -0.115 4.225 4.340 0.000 0.000 0.230 21 R C 1.492 177.761 176.300 -0.052 0.000 1.121 21 R CA 1.455 57.514 56.100 -0.068 0.000 0.997 21 R CB -0.414 29.864 30.300 -0.036 0.000 0.867 21 R HN 0.767 nan 8.270 nan 0.000 0.465 22 E N -0.405 119.773 120.200 -0.038 0.000 2.140 22 E HA -0.086 4.264 4.350 0.000 0.000 0.191 22 E C 1.753 178.353 176.600 0.001 0.000 0.973 22 E CA 0.150 56.544 56.400 -0.010 0.000 0.829 22 E CB -0.127 29.573 29.700 -0.000 0.000 0.781 22 E HN 0.017 nan 8.360 nan 0.000 0.466 23 L N 1.503 122.713 121.223 -0.022 0.000 2.191 23 L HA -0.084 4.256 4.340 0.000 0.000 0.212 23 L C 2.164 178.997 176.870 -0.062 0.000 1.103 23 L CA 1.500 56.352 54.840 0.021 0.000 0.769 23 L CB -0.167 41.893 42.059 0.001 0.000 0.908 23 L HN -0.129 nan 8.230 nan 0.000 0.438 24 R N -0.932 119.436 120.500 -0.219 0.000 2.328 24 R HA -0.128 4.212 4.340 0.000 0.000 0.207 24 R C 2.030 178.352 176.300 0.036 0.000 1.056 24 R CA 0.744 56.660 56.100 -0.307 0.000 1.016 24 R CB -0.135 30.014 30.300 -0.252 0.000 0.872 24 R HN 0.274 nan 8.270 nan 0.000 0.471 25 R N -0.602 119.936 120.500 0.063 0.000 2.282 25 R HA 0.258 4.598 4.340 0.000 0.000 0.195 25 R C -0.336 176.053 176.300 0.147 0.000 0.909 25 R CA 0.218 56.379 56.100 0.102 0.000 1.039 25 R CB 0.120 30.459 30.300 0.064 0.000 1.015 25 R HN -0.008 nan 8.270 nan 0.000 0.513 26 S N 1.300 117.122 115.700 0.202 0.000 2.558 26 S HA -0.099 4.371 4.470 0.000 0.000 0.287 26 S C 0.774 175.529 174.600 0.258 0.000 1.321 26 S CA -0.045 58.322 58.200 0.280 0.000 1.048 26 S CB 1.005 64.515 63.200 0.516 0.000 0.844 26 S HN 0.441 nan 8.310 nan 0.000 0.512 27 Q N 1.694 121.627 119.800 0.221 0.000 2.230 27 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 27 Q C 1.904 178.013 176.000 0.180 0.000 0.963 27 Q CA 1.105 57.002 55.803 0.157 0.000 0.866 27 Q CB -0.074 28.739 28.738 0.124 0.000 0.931 27 Q HN 1.002 nan 8.270 nan 0.000 0.452 28 W N -0.209 121.152 121.300 0.102 0.000 2.363 28 W HA -0.204 4.456 4.660 0.000 0.000 0.296 28 W C 1.378 177.974 176.519 0.128 0.000 1.212 28 W CA 0.398 57.802 57.345 0.098 0.000 1.260 28 W CB -1.171 28.354 29.460 0.108 0.000 1.131 28 W HN 0.355 nan 8.180 nan 0.000 0.530 29 W N 2.445 123.301 121.300 -0.740 0.000 2.453 29 W HA -0.073 4.587 4.660 0.000 0.000 0.289 29 W C 2.044 178.338 176.519 -0.376 0.000 1.215 29 W CA 1.349 58.197 57.345 -0.827 0.000 1.297 29 W CB -0.074 29.088 29.460 -0.497 0.000 1.113 29 W HN -0.083 nan 8.180 nan 0.000 0.551 30 K N 0.414 120.744 120.400 -0.117 0.000 2.097 30 K HA -0.157 4.163 4.320 0.000 0.000 0.206 30 K C 1.645 178.122 176.600 -0.205 0.000 1.049 30 K CA 1.735 57.950 56.287 -0.120 0.000 0.933 30 K CB -0.406 32.098 32.500 0.006 0.000 0.717 30 K HN 0.253 nan 8.250 nan 0.000 0.442 31 N N 0.182 118.773 118.700 -0.182 0.000 2.270 31 N HA -0.079 4.661 4.740 0.000 0.000 0.181 31 N C 1.763 177.117 175.510 -0.260 0.000 1.016 31 N CA 0.372 53.327 53.050 -0.159 0.000 0.870 31 N CB 0.114 38.556 38.487 -0.074 0.000 0.979 31 N HN 0.113 nan 8.380 nan 0.000 0.431 32 R N 0.888 121.118 120.500 -0.450 0.000 2.075 32 R HA 0.020 4.360 4.340 0.000 0.000 0.232 32 R C 1.976 177.935 176.300 -0.568 0.000 1.126 32 R CA 0.715 56.481 56.100 -0.556 0.000 0.963 32 R CB -0.276 29.491 30.300 -0.889 0.000 0.858 32 R HN 0.253 nan 8.270 nan 0.000 0.435 33 I N 0.644 120.791 120.570 -0.704 0.000 2.546 33 I HA -0.125 4.046 4.170 0.000 0.000 0.255 33 I C 2.379 178.341 176.117 -0.258 0.000 1.163 33 I CA 0.795 61.789 61.300 -0.510 0.000 1.457 33 I CB -1.199 36.508 38.000 -0.488 0.000 1.092 33 I HN 0.044 nan 8.210 nan 0.000 0.434 34 A N 0.906 123.592 122.820 -0.224 0.000 1.898 34 A HA -0.171 4.149 4.320 0.000 0.000 0.216 34 A C 2.479 179.998 177.584 -0.108 0.000 1.181 34 A CA 1.100 53.060 52.037 -0.129 0.000 0.620 34 A CB -0.505 18.432 19.000 -0.105 0.000 0.819 34 A HN 0.256 nan 8.150 nan 0.000 0.442 35 R N -1.518 118.904 120.500 -0.131 0.000 2.096 35 R HA -0.007 4.333 4.340 0.000 0.000 0.235 35 R C 1.525 177.779 176.300 -0.076 0.000 1.127 35 R CA 0.950 56.993 56.100 -0.096 0.000 0.968 35 R CB -0.365 29.873 30.300 -0.103 0.000 0.861 35 R HN 0.784 nan 8.270 nan 0.000 0.440 36 G N 0.402 109.146 108.800 -0.092 0.000 2.153 36 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 36 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 36 G C 0.141 175.080 174.900 0.064 0.000 0.994 36 G CA 0.089 45.180 45.100 -0.015 0.000 0.698 36 G HN 0.244 nan 8.290 nan 0.000 0.521 37 I N 0.516 121.094 120.570 0.013 0.000 2.441 37 I HA 0.293 4.463 4.170 0.000 0.000 0.287 37 I C 1.278 177.474 176.117 0.132 0.000 1.049 37 I CA -0.688 60.652 61.300 0.067 0.000 1.381 37 I CB 1.132 39.140 38.000 0.014 0.000 1.409 37 I HN 0.221 nan 8.210 nan 0.000 0.523 38 C N 6.434 125.893 119.300 0.266 0.000 2.452 38 C HA 0.154 4.614 4.460 0.000 0.000 0.379 38 C C 1.857 176.967 174.990 0.200 0.000 1.275 38 C CA -0.205 58.978 59.018 0.275 0.000 2.056 38 C CB -0.132 27.855 27.740 0.412 0.000 2.506 38 C HN 0.936 nan 8.230 nan 0.000 0.560 39 H N 2.935 122.036 119.070 0.053 0.000 2.321 39 H HA -0.115 4.442 4.556 0.000 0.000 0.300 39 H C 1.095 176.356 175.328 -0.112 0.000 1.087 39 H CA 2.768 58.753 56.048 -0.104 0.000 1.319 39 H CB -0.263 29.316 29.762 -0.304 0.000 1.379 39 H HN 0.872 nan 8.280 nan 0.000 0.501 40 Y N -0.519 119.832 120.300 0.086 0.000 2.200 40 Y HA -0.131 4.419 4.550 0.000 0.000 0.290 40 Y C 2.903 178.795 175.900 -0.014 0.000 1.137 40 Y CA 1.290 59.417 58.100 0.045 0.000 1.163 40 Y CB -0.297 38.334 38.460 0.285 0.000 0.988 40 Y HN 0.527 nan 8.280 nan 0.000 0.518 41 C N -1.977 117.452 119.300 0.215 0.000 3.104 41 C HA 0.687 5.147 4.460 0.000 0.000 0.284 41 C C 1.843 176.879 174.990 0.075 0.000 1.326 41 C CA -0.401 58.685 59.018 0.113 0.000 1.725 41 C CB -0.448 27.397 27.740 0.175 0.000 2.156 41 C HN 0.727 nan 8.230 nan 0.000 0.638 42 G N 1.627 110.464 108.800 0.061 0.000 2.337 42 G HA2 -0.191 3.769 3.960 0.000 0.000 0.290 42 G HA3 -0.191 3.769 3.960 0.000 0.000 0.290 42 G C -0.171 174.739 174.900 0.018 0.000 1.003 42 G CA 0.928 46.042 45.100 0.024 0.000 0.825 42 G HN 0.712 nan 8.290 nan 0.000 0.509 43 E N -0.541 119.693 120.200 0.057 0.000 2.232 43 E HA 0.574 4.924 4.350 0.000 0.000 0.264 43 E C 1.087 177.566 176.600 -0.202 0.000 0.973 43 E CA -0.967 55.360 56.400 -0.123 0.000 0.849 43 E CB 1.311 30.859 29.700 -0.254 0.000 1.198 43 E HN 0.571 nan 8.360 nan 0.000 0.407 44 I N -1.135 119.230 120.570 -0.341 0.000 2.365 44 I HA 0.495 4.665 4.170 0.000 0.000 0.291 44 I C -0.551 175.274 176.117 -0.486 0.000 1.004 44 I CA -0.426 60.721 61.300 -0.255 0.000 1.311 44 I CB 0.254 38.157 38.000 -0.162 0.000 1.401 44 I HN 0.134 nan 8.210 nan 0.000 0.491 45 F N 5.158 125.099 119.950 -0.015 0.000 2.611 45 F HA 0.672 5.199 4.527 0.000 0.000 0.324 45 F C -2.278 173.510 175.800 -0.021 0.000 1.061 45 F CA -2.197 55.799 58.000 -0.007 0.000 0.954 45 F CB 1.942 40.947 39.000 0.008 0.000 1.301 45 F HN 0.371 nan 8.300 nan 0.000 0.482 46 P HA 0.262 nan 4.420 nan 0.000 0.282 46 P C -2.540 174.809 177.300 0.082 0.000 1.249 46 P CA -1.622 61.535 63.100 0.094 0.000 0.806 46 P CB 1.420 33.166 31.700 0.077 0.000 0.984 47 P HA -0.230 nan 4.420 nan 0.000 0.220 47 P C 0.883 178.199 177.300 0.027 0.000 1.155 47 P CA 1.858 64.965 63.100 0.012 0.000 0.880 47 P CB -0.052 31.648 31.700 -0.001 0.000 0.790 48 E N -1.490 118.730 120.200 0.034 0.000 2.511 48 E HA -0.072 4.278 4.350 0.000 0.000 0.196 48 E C 1.325 177.943 176.600 0.030 0.000 1.066 48 E CA 0.449 56.869 56.400 0.033 0.000 0.871 48 E CB -0.386 29.332 29.700 0.030 0.000 0.863 48 E HN 0.409 nan 8.360 nan 0.000 0.520 49 E N -0.068 120.153 120.200 0.036 0.000 2.548 49 E HA 0.177 4.527 4.350 0.000 0.000 0.206 49 E C -0.593 175.955 176.600 -0.086 0.000 1.005 49 E CA -0.056 56.346 56.400 0.002 0.000 0.951 49 E CB 0.460 30.207 29.700 0.078 0.000 1.035 49 E HN 0.113 nan 8.360 nan 0.000 0.470 50 L N 0.581 121.783 121.223 -0.035 0.000 2.346 50 L HA 0.487 4.827 4.340 0.000 0.000 0.276 50 L C -0.069 176.817 176.870 0.027 0.000 1.006 50 L CA -0.672 54.140 54.840 -0.046 0.000 0.817 50 L CB 2.121 44.165 42.059 -0.024 0.000 1.272 50 L HN -0.048 nan 8.230 nan 0.000 0.421 54 H N 3.837 122.929 119.070 0.037 0.000 2.552 54 H HA 0.295 4.851 4.556 0.000 0.000 0.311 54 H C 1.064 176.419 175.328 0.046 0.000 1.071 54 H CA -0.291 55.771 56.048 0.024 0.000 1.307 54 H CB 1.421 31.176 29.762 -0.011 0.000 1.416 54 H HN 0.349 nan 8.280 nan 0.000 0.464 55 L N 2.774 124.082 121.223 0.141 0.000 1.970 55 L HA -0.115 4.225 4.340 0.000 0.000 0.212 55 L C 1.271 178.206 176.870 0.109 0.000 1.071 55 L CA 1.272 56.179 54.840 0.112 0.000 0.751 55 L CB -0.118 41.962 42.059 0.036 0.000 0.889 55 L HN 0.270 nan 8.230 nan 0.000 0.432 56 V N 2.757 122.722 119.914 0.085 0.000 2.304 56 V HA 0.300 4.420 4.120 0.000 0.000 0.269 56 V C -1.971 174.145 176.094 0.036 0.000 1.036 56 V CA -2.396 59.934 62.300 0.049 0.000 0.840 56 V CB 0.685 32.524 31.823 0.026 0.000 1.036 56 V HN -0.032 nan 8.190 nan 0.000 0.466 57 P HA -0.080 nan 4.420 nan 0.000 0.266 57 P C 1.191 178.446 177.300 -0.076 0.000 1.180 57 P CA 0.653 63.752 63.100 -0.000 0.000 0.765 57 P CB 0.897 32.585 31.700 -0.021 0.000 0.806 58 V N 1.356 121.178 119.914 -0.153 0.000 2.913 58 V HA -0.178 3.943 4.120 0.000 0.000 0.260 58 V C 2.307 178.336 176.094 -0.109 0.000 1.098 58 V CA 1.737 63.918 62.300 -0.198 0.000 1.121 58 V CB -1.938 29.719 31.823 -0.276 0.000 0.714 58 V HN 0.466 nan 8.190 nan 0.000 0.487 59 V N 0.722 120.590 119.914 -0.077 0.000 2.469 59 V HA -0.118 4.002 4.120 0.000 0.000 0.251 59 V C 1.554 177.619 176.094 -0.049 0.000 1.064 59 V CA 1.785 64.051 62.300 -0.056 0.000 1.066 59 V CB -1.200 30.594 31.823 -0.048 0.000 0.667 59 V HN 0.841 nan 8.190 nan 0.000 0.461 60 R N 0.552 121.023 120.500 -0.049 0.000 2.402 60 R HA 0.635 4.975 4.340 0.000 0.000 0.290 60 R C 0.804 177.078 176.300 -0.044 0.000 1.321 60 R CA -0.227 55.850 56.100 -0.039 0.000 1.283 60 R CB 0.573 30.857 30.300 -0.027 0.000 1.111 60 R HN 0.458 nan 8.270 nan 0.000 0.578 61 G N 1.886 110.656 108.800 -0.049 0.000 2.361 61 G HA2 -0.328 3.632 3.960 0.000 0.000 0.294 61 G HA3 -0.328 3.632 3.960 0.000 0.000 0.294 61 G C 0.557 175.417 174.900 -0.067 0.000 1.004 61 G CA 0.272 45.341 45.100 -0.052 0.000 0.870 61 G HN 0.885 nan 8.290 nan 0.000 0.510 62 G N -0.449 108.293 108.800 -0.097 0.000 2.690 62 G HA2 0.464 4.424 3.960 0.000 0.000 0.239 62 G HA3 0.464 4.424 3.960 0.000 0.000 0.239 62 G C 0.306 175.117 174.900 -0.148 0.000 1.233 62 G CA 0.225 45.243 45.100 -0.138 0.000 0.847 62 G HN 1.036 nan 8.290 nan 0.000 0.588 63 K N -0.170 120.143 120.400 -0.144 0.000 2.579 63 K HA 0.433 4.753 4.320 0.000 0.000 0.250 63 K C -0.541 176.006 176.600 -0.089 0.000 0.952 63 K CA -0.630 55.596 56.287 -0.102 0.000 0.857 63 K CB 1.848 34.317 32.500 -0.051 0.000 1.123 63 K HN 0.231 nan 8.250 nan 0.000 0.433 64 S N 2.863 118.506 115.700 -0.095 0.000 3.811 64 S HA 0.033 4.503 4.470 0.000 0.000 0.205 64 S C -0.031 174.589 174.600 0.034 0.000 1.445 64 S CA -0.199 58.008 58.200 0.012 0.000 1.097 64 S CB -0.899 62.303 63.200 0.002 0.000 1.350 64 S HN 0.683 nan 8.310 nan 0.000 0.471 65 T N -1.135 113.439 114.554 0.033 0.000 2.940 65 T HA 0.424 4.774 4.350 0.000 0.000 0.288 65 T C 0.845 175.548 174.700 0.004 0.000 1.045 65 T CA -1.030 61.068 62.100 -0.004 0.000 1.018 65 T CB 1.169 70.013 68.868 -0.041 0.000 1.151 65 T HN 0.310 nan 8.240 nan 0.000 0.529 66 R N -0.054 120.369 120.500 -0.128 0.000 2.316 66 R HA -0.044 4.296 4.340 0.000 0.000 0.232 66 R C 1.908 178.044 176.300 -0.274 0.000 1.137 66 R CA 1.682 57.554 56.100 -0.379 0.000 1.012 66 R CB -0.914 28.881 30.300 -0.842 0.000 0.859 66 R HN 0.868 nan 8.270 nan 0.000 0.474 67 G N -0.624 108.107 108.800 -0.114 0.000 2.545 67 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 67 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 67 G C 1.050 175.970 174.900 0.034 0.000 1.144 67 G CA 0.018 45.087 45.100 -0.052 0.000 0.813 67 G HN 0.323 nan 8.290 nan 0.000 0.531 68 N N 0.137 118.877 118.700 0.066 0.000 2.268 68 N HA 0.093 4.833 4.740 0.000 0.000 0.204 68 N C 0.054 175.664 175.510 0.167 0.000 1.124 68 N CA -0.000 53.111 53.050 0.103 0.000 0.838 68 N CB 0.457 38.998 38.487 0.092 0.000 0.994 68 N HN 0.182 nan 8.380 nan 0.000 0.489 69 V N -1.516 118.521 119.914 0.205 0.000 2.735 69 V HA 0.850 4.970 4.120 0.000 0.000 0.310 69 V C -0.145 176.131 176.094 0.303 0.000 1.061 69 V CA -1.026 61.377 62.300 0.172 0.000 0.913 69 V CB 1.366 33.222 31.823 0.055 0.000 1.005 69 V HN -0.066 nan 8.190 nan 0.000 0.428 70 V N 0.655 120.706 119.914 0.228 0.000 3.114 70 V HA 0.832 4.952 4.120 0.000 0.000 0.308 70 V C -3.046 173.234 176.094 0.310 0.000 1.168 70 V CA -2.576 59.855 62.300 0.218 0.000 1.015 70 V CB 1.864 33.636 31.823 -0.086 0.000 1.050 70 V HN 0.759 nan 8.190 nan 0.000 0.433 71 P HA 0.626 nan 4.420 nan 0.000 0.275 71 P C -0.854 176.544 177.300 0.163 0.000 1.227 71 P CA 0.157 63.285 63.100 0.048 0.000 0.781 71 P CB 1.171 32.742 31.700 -0.216 0.000 0.906 72 A N 2.330 125.249 122.820 0.166 0.000 2.402 72 A HA 0.518 4.839 4.320 0.000 0.000 0.291 72 A C 0.082 177.668 177.584 0.004 0.000 1.051 72 A CA -0.583 51.577 52.037 0.204 0.000 0.716 72 A CB 0.288 19.468 19.000 0.300 0.000 1.223 72 A HN 0.741 nan 8.150 nan 0.000 0.425 73 C N 2.067 121.266 119.300 -0.169 0.000 2.656 73 C HA 0.403 4.863 4.460 0.000 0.000 0.391 73 C C 1.728 176.569 174.990 -0.249 0.000 1.300 73 C CA -0.577 58.141 59.018 -0.502 0.000 2.302 73 C CB 0.062 26.913 27.740 -1.480 0.000 2.655 73 C HN 0.911 nan 8.230 nan 0.000 0.656 74 K N 1.000 121.264 120.400 -0.226 0.000 2.077 74 K HA -0.248 4.072 4.320 0.000 0.000 0.213 74 K C 1.961 178.525 176.600 -0.060 0.000 1.051 74 K CA 2.522 58.750 56.287 -0.099 0.000 0.929 74 K CB -0.600 31.857 32.500 -0.072 0.000 0.715 74 K HN 0.964 nan 8.250 nan 0.000 0.451 75 E N 0.215 120.378 120.200 -0.062 0.000 2.017 75 E HA -0.173 4.177 4.350 0.000 0.000 0.193 75 E C 2.211 178.814 176.600 0.006 0.000 0.997 75 E CA 1.586 57.974 56.400 -0.021 0.000 0.804 75 E CB -0.079 29.640 29.700 0.033 0.000 0.757 75 E HN 0.265 nan 8.360 nan 0.000 0.448 76 C N 0.713 120.081 119.300 0.115 0.000 2.413 76 C HA -0.104 4.356 4.460 0.000 0.000 0.277 76 C C 2.584 177.566 174.990 -0.012 0.000 1.265 76 C CA 1.188 60.355 59.018 0.247 0.000 1.752 76 C CB -1.598 26.334 27.740 0.321 0.000 1.998 76 C HN 0.620 nan 8.230 nan 0.000 0.489 77 N N 1.091 119.755 118.700 -0.059 0.000 2.028 77 N HA -0.126 4.614 4.740 0.000 0.000 0.194 77 N C 1.418 176.827 175.510 -0.170 0.000 1.050 77 N CA 1.907 54.878 53.050 -0.132 0.000 0.848 77 N CB -0.412 38.038 38.487 -0.062 0.000 1.038 77 N HN 0.575 nan 8.380 nan 0.000 0.423 78 N N -0.469 118.203 118.700 -0.047 0.000 2.166 78 N HA -0.102 4.638 4.740 0.000 0.000 0.186 78 N C 1.720 177.276 175.510 0.076 0.000 1.019 78 N CA 0.591 53.699 53.050 0.096 0.000 0.856 78 N CB -0.058 38.553 38.487 0.207 0.000 0.993 78 N HN 0.272 nan 8.380 nan 0.000 0.426 79 R N 1.237 121.730 120.500 -0.013 0.000 2.096 79 R HA -0.072 4.268 4.340 0.000 0.000 0.235 79 R C 2.218 178.487 176.300 -0.052 0.000 1.127 79 R CA 1.004 57.113 56.100 0.014 0.000 0.968 79 R CB -0.047 30.204 30.300 -0.081 0.000 0.861 79 R HN 0.207 nan 8.270 nan 0.000 0.440 80 K N 1.113 121.224 120.400 -0.482 0.000 2.116 80 K HA -0.121 4.199 4.320 0.000 0.000 0.203 80 K C 1.828 178.026 176.600 -0.669 0.000 1.052 80 K CA 1.105 56.692 56.287 -1.167 0.000 0.952 80 K CB 0.111 31.596 32.500 -1.691 0.000 0.729 80 K HN -0.091 nan 8.250 nan 0.000 0.446 81 K N -0.398 119.667 120.400 -0.558 0.000 2.525 81 K HA -0.084 4.236 4.320 0.000 0.000 0.192 81 K C -0.467 175.654 176.600 -0.797 0.000 1.029 81 K CA 0.659 56.545 56.287 -0.668 0.000 1.029 81 K CB 0.262 32.287 32.500 -0.792 0.000 0.814 81 K HN 0.149 nan 8.250 nan 0.000 0.503 82 Y N -0.010 120.204 120.300 -0.145 0.000 2.810 82 Y HA 0.282 4.832 4.550 0.000 0.000 0.255 82 Y C -0.564 175.302 175.900 -0.056 0.000 0.979 82 Y CA -0.791 57.258 58.100 -0.086 0.000 1.106 82 Y CB 0.573 38.992 38.460 -0.070 0.000 1.209 82 Y HN -0.120 nan 8.280 nan 0.000 0.646 83 L N -0.086 121.162 121.223 0.042 0.000 2.235 83 L HA 0.360 4.700 4.340 0.000 0.000 0.260 83 L C 1.271 178.185 176.870 0.073 0.000 1.025 83 L CA -0.744 54.148 54.840 0.087 0.000 0.836 83 L CB 1.423 43.585 42.059 0.172 0.000 1.395 83 L HN 0.120 nan 8.230 nan 0.000 0.443 84 L N 1.559 122.843 121.223 0.102 0.000 2.021 84 L HA -0.117 4.223 4.340 0.000 0.000 0.215 84 L C -0.652 176.260 176.870 0.071 0.000 1.074 84 L CA 2.099 56.989 54.840 0.083 0.000 0.760 84 L CB -2.088 40.026 42.059 0.091 0.000 0.889 84 L HN 0.541 nan 8.230 nan 0.000 0.433 85 P HA 0.184 nan 4.420 nan 0.000 0.228 85 P C 1.023 178.463 177.300 0.233 0.000 1.873 85 P CA 0.119 63.329 63.100 0.183 0.000 1.033 85 P CB 0.532 32.307 31.700 0.125 0.000 1.707 86 V N -0.186 119.820 119.914 0.154 0.000 2.788 86 V HA -0.084 4.036 4.120 0.000 0.000 0.251 86 V C 2.375 178.542 176.094 0.121 0.000 1.068 86 V CA 1.403 63.777 62.300 0.123 0.000 1.090 86 V CB -0.700 31.172 31.823 0.081 0.000 0.710 86 V HN 0.316 nan 8.190 nan 0.000 0.467 87 E N -0.534 119.750 120.200 0.141 0.000 2.385 87 E HA -0.146 4.204 4.350 0.000 0.000 0.194 87 E C 1.950 178.656 176.600 0.176 0.000 1.013 87 E CA 0.319 56.794 56.400 0.125 0.000 0.866 87 E CB -0.025 29.740 29.700 0.108 0.000 0.832 87 E HN 0.794 nan 8.360 nan 0.000 0.500 88 W N 1.712 123.061 121.300 0.081 0.000 2.388 88 W HA -0.128 4.532 4.660 0.000 0.000 0.294 88 W C 1.501 178.107 176.519 0.146 0.000 1.212 88 W CA 0.946 58.364 57.345 0.121 0.000 1.271 88 W CB 0.066 29.568 29.460 0.071 0.000 1.126 88 W HN 0.041 nan 8.180 nan 0.000 0.535 89 E N 1.041 121.178 120.200 -0.106 0.000 2.150 89 E HA -0.193 4.157 4.350 0.000 0.000 0.193 89 E C 1.807 178.287 176.600 -0.201 0.000 0.985 89 E CA 1.297 57.563 56.400 -0.223 0.000 0.814 89 E CB -0.113 29.583 29.700 -0.007 0.000 0.752 89 E HN 0.313 nan 8.360 nan 0.000 0.466 90 E N -0.062 120.092 120.200 -0.077 0.000 2.106 90 E HA -0.176 4.174 4.350 0.000 0.000 0.192 90 E C 1.944 178.508 176.600 -0.060 0.000 0.984 90 E CA 0.663 57.035 56.400 -0.046 0.000 0.806 90 E CB -0.714 28.995 29.700 0.015 0.000 0.750 90 E HN 0.373 nan 8.360 nan 0.000 0.458 91 Y N 2.943 123.122 120.300 -0.200 0.000 2.060 91 Y HA -0.232 4.318 4.550 0.000 0.000 0.276 91 Y C 2.288 178.020 175.900 -0.280 0.000 1.127 91 Y CA 1.976 59.950 58.100 -0.209 0.000 1.104 91 Y CB -0.829 37.510 38.460 -0.203 0.000 0.983 91 Y HN 0.036 nan 8.280 nan 0.000 0.483 92 L N 0.191 120.849 121.223 -0.941 0.000 2.187 92 L HA -0.110 4.230 4.340 0.000 0.000 0.213 92 L C 1.998 178.572 176.870 -0.493 0.000 1.100 92 L CA 2.256 56.546 54.840 -0.917 0.000 0.765 92 L CB -1.433 40.126 42.059 -0.833 0.000 0.904 92 L HN 0.405 nan 8.230 nan 0.000 0.437 93 D N 0.878 121.067 120.400 -0.352 0.000 2.088 93 D HA -0.157 4.483 4.640 0.000 0.000 0.196 93 D C 0.773 176.966 176.300 -0.179 0.000 0.983 93 D CA 1.703 55.579 54.000 -0.208 0.000 0.846 93 D CB -0.005 40.711 40.800 -0.141 0.000 0.992 93 D HN 0.485 nan 8.370 nan 0.000 0.448 94 S N 0.603 116.215 115.700 -0.147 0.000 4.085 94 S HA 0.264 4.735 4.470 0.000 0.000 0.189 94 S C 0.190 174.711 174.600 -0.132 0.000 1.392 94 S CA -0.334 57.806 58.200 -0.101 0.000 0.972 94 S CB -0.150 63.020 63.200 -0.049 0.000 1.482 94 S HN 0.279 nan 8.310 nan 0.000 0.446 95 L N 0.000 121.108 121.223 -0.192 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 54.707 54.840 -0.222 0.000 0.813 95 L CB 0.000 41.776 42.059 -0.472 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502