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 1zme_1_C DATA FIRST_RESID 31 DATA SEQUENCE SVACLSCRKR HIKCPGGNPC QKCVTSNAIC EYLEPSKKIV VSTKYLQQLQ DATA SEQUENCE KDLNDKTEEN NRLKALLLER 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 31 S HA 0.000 nan 4.470 nan 0.000 0.000 31 S C 0.000 174.622 174.600 0.036 0.000 0.000 31 S CA 0.000 58.211 58.200 0.019 0.000 0.000 31 S CB 0.000 63.212 63.200 0.020 0.000 0.000 32 V N 2.438 122.385 119.914 0.054 0.000 2.394 32 V HA 0.832 4.952 4.120 0.000 0.000 0.282 32 V C 0.712 176.938 176.094 0.219 0.000 1.031 32 V CA -0.191 62.171 62.300 0.104 0.000 0.881 32 V CB 1.361 33.234 31.823 0.084 0.000 0.982 32 V HN 1.168 nan 8.190 nan 0.000 0.451 33 A N 4.167 127.084 122.820 0.162 0.000 2.310 33 A HA 0.605 4.925 4.320 0.000 0.000 0.299 33 A C 0.409 178.006 177.584 0.022 0.000 1.147 33 A CA -0.447 51.660 52.037 0.117 0.000 0.818 33 A CB 0.496 19.514 19.000 0.030 0.000 1.096 33 A HN 1.182 nan 8.150 nan 0.000 0.495 34 C N 1.754 120.871 119.300 -0.304 0.000 2.656 34 C HA 0.391 4.851 4.460 0.000 0.000 0.391 34 C C 1.897 176.731 174.990 -0.260 0.000 1.300 34 C CA -0.822 57.790 59.018 -0.677 0.000 2.302 34 C CB -0.859 26.280 27.740 -1.002 0.000 2.655 34 C HN 0.845 nan 8.230 nan 0.000 0.656 35 L N 1.872 122.979 121.223 -0.193 0.000 2.064 35 L HA -0.203 4.137 4.340 0.000 0.000 0.216 35 L C 2.924 179.752 176.870 -0.069 0.000 1.077 35 L CA 2.421 57.206 54.840 -0.091 0.000 0.766 35 L CB -1.229 40.789 42.059 -0.067 0.000 0.890 35 L HN 1.051 nan 8.230 nan 0.000 0.435 36 S N -0.663 114.980 115.700 -0.094 0.000 2.343 36 S HA -0.213 4.257 4.470 0.000 0.000 0.219 36 S C 2.167 176.748 174.600 -0.031 0.000 1.033 36 S CA 1.718 59.884 58.200 -0.058 0.000 1.014 36 S CB -0.336 62.822 63.200 -0.071 0.000 0.915 36 S HN 0.525 nan 8.310 nan 0.000 0.435 37 C N 1.348 120.618 119.300 -0.050 0.000 2.411 37 C HA 0.027 4.488 4.460 0.000 0.000 0.279 37 C C 2.838 177.837 174.990 0.016 0.000 1.288 37 C CA 1.059 60.068 59.018 -0.014 0.000 1.764 37 C CB -1.529 26.196 27.740 -0.026 0.000 1.974 37 C HN 0.649 nan 8.230 nan 0.000 0.498 38 R N 0.915 121.410 120.500 -0.008 0.000 2.073 38 R HA -0.155 4.185 4.340 0.000 0.000 0.234 38 R C 2.173 178.521 176.300 0.079 0.000 1.134 38 R CA 1.598 57.694 56.100 -0.006 0.000 0.952 38 R CB -0.172 30.112 30.300 -0.025 0.000 0.850 38 R HN 0.293 nan 8.270 nan 0.000 0.433 39 K N 0.126 120.576 120.400 0.083 0.000 2.026 39 K HA -0.089 4.232 4.320 0.000 0.000 0.208 39 K C 1.985 178.698 176.600 0.188 0.000 1.048 39 K CA 1.474 57.837 56.287 0.127 0.000 0.929 39 K CB 0.078 32.604 32.500 0.044 0.000 0.713 39 K HN 0.092 nan 8.250 nan 0.000 0.439 40 R N -0.338 120.235 120.500 0.121 0.000 2.276 40 R HA 0.053 4.394 4.340 0.000 0.000 0.203 40 R C -0.008 176.387 176.300 0.158 0.000 1.017 40 R CA 0.575 56.716 56.100 0.069 0.000 1.010 40 R CB -0.754 29.563 30.300 0.029 0.000 0.900 40 R HN 0.530 nan 8.270 nan 0.000 0.469 41 H N 0.076 119.140 119.070 -0.010 0.000 2.903 41 H HA -0.115 4.441 4.556 0.000 0.000 0.285 41 H C 0.076 175.402 175.328 -0.004 0.000 1.231 41 H CA 0.539 56.583 56.048 -0.006 0.000 1.135 41 H CB -1.912 27.847 29.762 -0.004 0.000 1.328 41 H HN 0.295 nan 8.280 nan 0.000 0.388 42 I N -1.594 119.034 120.570 0.098 0.000 2.707 42 I HA 0.382 4.552 4.170 0.000 0.000 0.309 42 I C 0.572 176.709 176.117 0.033 0.000 1.001 42 I CA -1.198 60.134 61.300 0.053 0.000 1.129 42 I CB 1.829 39.850 38.000 0.035 0.000 1.308 42 I HN -0.023 nan 8.210 nan 0.000 0.466 43 K N 3.488 123.904 120.400 0.027 0.000 2.412 43 K HA 0.136 4.456 4.320 0.000 0.000 0.284 43 K C -0.734 175.882 176.600 0.026 0.000 1.046 43 K CA -0.300 56.001 56.287 0.023 0.000 0.999 43 K CB 0.580 33.092 32.500 0.021 0.000 0.941 43 K HN 0.792 nan 8.250 nan 0.000 0.474 44 C N 8.538 127.858 119.300 0.033 0.000 2.373 44 C HA 0.356 4.816 4.460 0.000 0.000 0.354 44 C C -0.799 174.227 174.990 0.061 0.000 1.249 44 C CA -2.086 56.959 59.018 0.045 0.000 1.784 44 C CB 0.167 27.943 27.740 0.061 0.000 2.408 44 C HN 0.872 nan 8.230 nan 0.000 0.542 45 P HA 0.148 nan 4.420 nan 0.000 0.234 45 P C 0.771 178.113 177.300 0.071 0.000 1.167 45 P CA 1.498 64.628 63.100 0.051 0.000 0.763 45 P CB -0.185 31.539 31.700 0.039 0.000 0.835 46 G N -0.476 108.397 108.800 0.122 0.000 2.796 46 G HA2 0.234 4.195 3.960 0.000 0.000 0.226 46 G HA3 0.234 4.195 3.960 0.000 0.000 0.226 46 G C 0.086 175.072 174.900 0.144 0.000 1.381 46 G CA -0.154 45.041 45.100 0.159 0.000 0.867 46 G HN 0.722 nan 8.290 nan 0.000 0.552 47 G N -0.665 108.196 108.800 0.100 0.000 2.627 47 G HA2 0.355 4.315 3.960 0.000 0.000 0.214 47 G HA3 0.355 4.315 3.960 0.000 0.000 0.214 47 G C -0.510 174.494 174.900 0.172 0.000 1.331 47 G CA 0.613 45.760 45.100 0.078 0.000 0.891 47 G HN 2.521 nan 8.290 nan 0.000 0.539 48 N N 0.767 119.546 118.700 0.131 0.000 2.752 48 N HA 0.499 5.239 4.740 0.000 0.000 0.268 48 N C -2.882 172.682 175.510 0.089 0.000 1.190 48 N CA -0.702 52.449 53.050 0.169 0.000 0.897 48 N CB 1.445 40.030 38.487 0.163 0.000 1.515 48 N HN 0.530 nan 8.380 nan 0.000 0.567 49 P HA 0.397 nan 4.420 nan 0.000 0.282 49 P C 0.106 177.450 177.300 0.073 0.000 1.249 49 P CA -0.584 62.560 63.100 0.072 0.000 0.806 49 P CB 0.545 32.265 31.700 0.032 0.000 0.984 50 C N 0.881 120.227 119.300 0.077 0.000 2.689 50 C HA 0.152 4.612 4.460 0.000 0.000 0.409 50 C C 1.953 176.963 174.990 0.033 0.000 1.293 50 C CA -0.439 58.620 59.018 0.069 0.000 2.136 50 C CB -0.195 27.585 27.740 0.066 0.000 2.719 50 C HN 0.591 nan 8.230 nan 0.000 0.644 51 Q N 1.027 120.846 119.800 0.030 0.000 2.181 51 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 51 Q C 2.187 178.193 176.000 0.010 0.000 0.980 51 Q CA 1.850 57.664 55.803 0.019 0.000 0.862 51 Q CB -0.155 28.594 28.738 0.018 0.000 0.905 51 Q HN 0.729 nan 8.270 nan 0.000 0.429 52 K N -0.699 119.705 120.400 0.007 0.000 2.063 52 K HA -0.108 4.212 4.320 0.000 0.000 0.208 52 K C 2.138 178.733 176.600 -0.008 0.000 1.048 52 K CA 1.285 57.572 56.287 -0.000 0.000 0.928 52 K CB -0.781 31.717 32.500 -0.002 0.000 0.713 52 K HN 0.296 nan 8.250 nan 0.000 0.442 53 C N 0.610 119.901 119.300 -0.015 0.000 2.435 53 C HA -0.019 4.441 4.460 0.000 0.000 0.279 53 C C 2.879 177.864 174.990 -0.009 0.000 1.321 53 C CA 0.103 59.109 59.018 -0.020 0.000 1.752 53 C CB -0.648 27.071 27.740 -0.034 0.000 1.959 53 C HN 0.163 nan 8.230 nan 0.000 0.500 54 V N 1.709 121.622 119.914 -0.002 0.000 2.229 54 V HA -0.208 3.913 4.120 0.000 0.000 0.243 54 V C 2.791 178.885 176.094 0.000 0.000 1.042 54 V CA 2.695 64.996 62.300 0.002 0.000 1.000 54 V CB -1.445 30.383 31.823 0.007 0.000 0.637 54 V HN 0.713 nan 8.190 nan 0.000 0.446 55 T N -0.669 113.886 114.554 0.001 0.000 2.869 55 T HA -0.181 4.169 4.350 0.000 0.000 0.270 55 T C 1.462 176.161 174.700 -0.002 0.000 1.082 55 T CA 1.788 63.888 62.100 0.000 0.000 1.123 55 T CB -0.500 68.368 68.868 0.001 0.000 0.856 55 T HN 0.613 nan 8.240 nan 0.000 0.499 56 S N 0.368 116.065 115.700 -0.004 0.000 2.593 56 S HA 0.233 4.704 4.470 0.000 0.000 0.236 56 S C 0.554 175.149 174.600 -0.008 0.000 0.991 56 S CA -0.054 58.142 58.200 -0.007 0.000 0.963 56 S CB -0.794 62.401 63.200 -0.009 0.000 0.865 56 S HN 0.521 nan 8.310 nan 0.000 0.488 57 N N 1.531 120.227 118.700 -0.006 0.000 2.698 57 N HA -0.210 4.530 4.740 0.000 0.000 0.258 57 N C -0.270 175.234 175.510 -0.009 0.000 0.978 57 N CA 0.832 53.878 53.050 -0.006 0.000 0.777 57 N CB -1.324 37.161 38.487 -0.004 0.000 0.907 57 N HN 0.843 nan 8.380 nan 0.000 0.543 58 A N 0.669 123.481 122.820 -0.013 0.000 2.356 58 A HA 0.736 5.056 4.320 0.000 0.000 0.323 58 A C 0.163 177.734 177.584 -0.022 0.000 1.119 58 A CA -0.769 51.257 52.037 -0.019 0.000 0.790 58 A CB 0.977 19.962 19.000 -0.024 0.000 1.273 58 A HN 0.348 nan 8.150 nan 0.000 0.452 59 I N 0.912 121.468 120.570 -0.024 0.000 2.416 59 I HA 0.132 4.302 4.170 0.000 0.000 0.288 59 I C 0.130 176.219 176.117 -0.046 0.000 1.051 59 I CA -0.152 61.134 61.300 -0.024 0.000 1.375 59 I CB 0.892 38.882 38.000 -0.017 0.000 1.407 59 I HN 0.556 nan 8.210 nan 0.000 0.516 60 C N 7.547 126.819 119.300 -0.046 0.000 2.442 60 C HA 0.266 4.726 4.460 0.000 0.000 0.362 60 C C 0.222 175.151 174.990 -0.103 0.000 1.242 60 C CA -0.119 58.842 59.018 -0.096 0.000 1.741 60 C CB -1.224 26.483 27.740 -0.055 0.000 2.378 60 C HN 0.728 nan 8.230 nan 0.000 0.549 61 E N 3.725 123.814 120.200 -0.184 0.000 2.248 61 E HA 0.317 4.667 4.350 0.000 0.000 0.267 61 E C -1.690 174.769 176.600 -0.234 0.000 0.877 61 E CA -0.496 55.833 56.400 -0.117 0.000 0.759 61 E CB 1.907 31.574 29.700 -0.055 0.000 1.182 61 E HN 0.656 nan 8.360 nan 0.000 0.418 62 Y N 2.282 122.584 120.300 0.003 0.000 2.712 62 Y HA 0.282 4.832 4.550 0.000 0.000 0.328 62 Y C -0.237 175.664 175.900 0.002 0.000 0.995 62 Y CA -0.499 57.602 58.100 0.002 0.000 1.283 62 Y CB 0.586 39.047 38.460 0.001 0.000 1.092 62 Y HN 0.262 nan 8.280 nan 0.000 0.519 63 L N 2.380 123.661 121.223 0.097 0.000 2.371 63 L HA 0.221 4.562 4.340 0.000 0.000 0.272 63 L C 0.851 177.759 176.870 0.063 0.000 1.124 63 L CA -0.590 54.289 54.840 0.066 0.000 0.816 63 L CB 0.836 42.914 42.059 0.031 0.000 1.129 63 L HN 0.536 nan 8.230 nan 0.000 0.448 64 E N 3.704 123.933 120.200 0.048 0.000 2.900 64 E HA -0.075 4.275 4.350 0.000 0.000 0.259 64 E C -2.063 174.556 176.600 0.031 0.000 0.918 64 E CA -0.938 55.484 56.400 0.036 0.000 0.960 64 E CB 0.423 30.139 29.700 0.025 0.000 0.908 64 E HN 0.295 nan 8.360 nan 0.000 0.511 65 P HA -0.023 nan 4.420 nan 0.000 0.267 65 P C -0.890 176.421 177.300 0.017 0.000 1.205 65 P CA -0.041 63.073 63.100 0.023 0.000 0.765 65 P CB 0.682 32.394 31.700 0.020 0.000 0.828 66 S N 3.027 118.737 115.700 0.016 0.000 2.560 66 S HA 0.132 4.602 4.470 0.000 0.000 0.284 66 S C 0.245 174.853 174.600 0.012 0.000 1.327 66 S CA -0.744 57.464 58.200 0.014 0.000 1.055 66 S CB 0.197 63.405 63.200 0.013 0.000 0.868 66 S HN 0.142 nan 8.310 nan 0.000 0.506 67 K N 2.714 123.120 120.400 0.011 0.000 2.451 67 K HA 0.227 4.548 4.320 0.000 0.000 0.280 67 K C 0.190 176.796 176.600 0.010 0.000 1.020 67 K CA 0.072 56.364 56.287 0.009 0.000 1.008 67 K CB 0.166 32.670 32.500 0.008 0.000 0.917 67 K HN 0.553 nan 8.250 nan 0.000 0.478 68 K N 3.090 123.495 120.400 0.009 0.000 2.118 68 K HA 0.559 4.879 4.320 0.000 0.000 0.254 68 K C 0.717 177.322 176.600 0.008 0.000 0.961 68 K CA -0.688 55.605 56.287 0.010 0.000 0.876 68 K CB 1.135 33.640 32.500 0.008 0.000 1.077 68 K HN 0.668 nan 8.250 nan 0.000 0.440 69 I N -2.529 118.047 120.570 0.011 0.000 3.191 69 I HA 0.563 4.734 4.170 0.000 0.000 0.313 69 I C -0.373 175.750 176.117 0.011 0.000 1.193 69 I CA -1.525 59.780 61.300 0.008 0.000 0.968 69 I CB 2.101 40.107 38.000 0.009 0.000 1.262 69 I HN 0.217 nan 8.210 nan 0.000 0.456 70 V N 1.928 121.846 119.914 0.006 0.000 2.459 70 V HA 0.916 5.036 4.120 0.000 0.000 0.295 70 V C -0.305 175.794 176.094 0.008 0.000 1.029 70 V CA -0.411 61.894 62.300 0.009 0.000 0.874 70 V CB 1.218 33.044 31.823 0.004 0.000 0.985 70 V HN 0.925 nan 8.190 nan 0.000 0.438 71 V N 1.356 121.284 119.914 0.024 0.000 3.181 71 V HA 0.755 4.875 4.120 0.000 0.000 0.308 71 V C 0.079 176.205 176.094 0.053 0.000 1.214 71 V CA -0.406 61.914 62.300 0.033 0.000 1.053 71 V CB 1.382 33.256 31.823 0.085 0.000 1.069 71 V HN 1.149 nan 8.190 nan 0.000 0.441 72 S N 0.227 115.969 115.700 0.070 0.000 2.548 72 S HA 0.244 4.714 4.470 0.000 0.000 0.277 72 S C 1.253 175.917 174.600 0.106 0.000 1.315 72 S CA 0.460 58.708 58.200 0.080 0.000 1.050 72 S CB 0.846 64.097 63.200 0.084 0.000 0.918 72 S HN 0.961 nan 8.310 nan 0.000 0.497 73 T N 4.929 119.522 114.554 0.066 0.000 2.803 73 T HA -0.123 4.227 4.350 0.000 0.000 0.269 73 T C 1.804 176.535 174.700 0.051 0.000 1.052 73 T CA 1.480 63.610 62.100 0.050 0.000 1.136 73 T CB -0.173 68.713 68.868 0.030 0.000 0.864 73 T HN 0.707 nan 8.240 nan 0.000 0.467 74 K N -0.092 120.345 120.400 0.063 0.000 2.026 74 K HA -0.148 4.172 4.320 0.000 0.000 0.208 74 K C 2.207 178.851 176.600 0.074 0.000 1.048 74 K CA 1.230 57.551 56.287 0.057 0.000 0.929 74 K CB -0.293 32.242 32.500 0.060 0.000 0.713 74 K HN 0.408 nan 8.250 nan 0.000 0.439 75 Y N 1.205 121.505 120.300 0.001 0.000 2.200 75 Y HA -0.211 4.340 4.550 0.000 0.000 0.290 75 Y C 1.910 177.811 175.900 0.001 0.000 1.137 75 Y CA 1.281 59.382 58.100 0.001 0.000 1.163 75 Y CB -0.334 38.127 38.460 0.001 0.000 0.988 75 Y HN 0.111 nan 8.280 nan 0.000 0.518 76 L N 0.928 122.159 121.223 0.012 0.000 1.970 76 L HA -0.276 4.064 4.340 0.000 0.000 0.212 76 L C 2.241 179.035 176.870 -0.128 0.000 1.071 76 L CA 2.206 57.004 54.840 -0.070 0.000 0.751 76 L CB -1.050 41.028 42.059 0.032 0.000 0.889 76 L HN 0.364 nan 8.230 nan 0.000 0.432 77 Q N -1.393 118.366 119.800 -0.069 0.000 2.226 77 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 77 Q C 2.176 178.123 176.000 -0.089 0.000 0.975 77 Q CA 1.388 57.154 55.803 -0.063 0.000 0.866 77 Q CB -0.130 28.591 28.738 -0.029 0.000 0.915 77 Q HN 0.522 nan 8.270 nan 0.000 0.440 78 Q N 0.718 120.445 119.800 -0.123 0.000 2.245 78 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 78 Q C 1.671 177.561 176.000 -0.183 0.000 0.955 78 Q CA 0.763 56.492 55.803 -0.124 0.000 0.870 78 Q CB 0.005 28.683 28.738 -0.101 0.000 0.945 78 Q HN 0.383 nan 8.270 nan 0.000 0.461 79 L N -0.315 120.727 121.223 -0.300 0.000 2.044 79 L HA -0.214 4.127 4.340 0.000 0.000 0.205 79 L C 2.146 178.920 176.870 -0.160 0.000 1.075 79 L CA 1.447 56.106 54.840 -0.302 0.000 0.747 79 L CB -0.144 41.648 42.059 -0.446 0.000 0.903 79 L HN 0.350 nan 8.230 nan 0.000 0.435 80 Q N -0.440 119.284 119.800 -0.128 0.000 2.050 80 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 80 Q C 2.148 178.112 176.000 -0.060 0.000 0.980 80 Q CA 1.720 57.478 55.803 -0.075 0.000 0.840 80 Q CB -0.184 28.521 28.738 -0.056 0.000 0.898 80 Q HN 0.365 nan 8.270 nan 0.000 0.424 81 K N 0.751 121.114 120.400 -0.063 0.000 2.032 81 K HA -0.218 4.102 4.320 0.000 0.000 0.209 81 K C 1.409 177.982 176.600 -0.045 0.000 1.048 81 K CA 1.775 58.034 56.287 -0.046 0.000 0.927 81 K CB 0.030 32.503 32.500 -0.044 0.000 0.712 81 K HN 0.122 nan 8.250 nan 0.000 0.441 82 D N 0.919 121.284 120.400 -0.058 0.000 2.117 82 D HA -0.170 4.470 4.640 0.000 0.000 0.197 82 D C 1.866 178.143 176.300 -0.039 0.000 0.987 82 D CA 0.772 54.744 54.000 -0.047 0.000 0.829 82 D CB -0.218 40.548 40.800 -0.057 0.000 0.961 82 D HN 0.172 nan 8.370 nan 0.000 0.460 83 L N 1.264 122.460 121.223 -0.045 0.000 2.046 83 L HA -0.143 4.197 4.340 0.000 0.000 0.208 83 L C 1.701 178.556 176.870 -0.025 0.000 1.077 83 L CA 1.759 56.579 54.840 -0.033 0.000 0.747 83 L CB -0.938 41.100 42.059 -0.036 0.000 0.896 83 L HN -0.065 nan 8.230 nan 0.000 0.432 84 N N -0.778 117.906 118.700 -0.027 0.000 2.106 84 N HA -0.206 4.535 4.740 0.000 0.000 0.188 84 N C 1.570 177.069 175.510 -0.017 0.000 1.029 84 N CA 1.679 54.717 53.050 -0.020 0.000 0.848 84 N CB -0.190 38.285 38.487 -0.021 0.000 1.007 84 N HN 0.341 nan 8.380 nan 0.000 0.423 85 D N 0.167 120.555 120.400 -0.019 0.000 2.123 85 D HA -0.137 4.504 4.640 0.000 0.000 0.196 85 D C 1.768 178.061 176.300 -0.013 0.000 0.992 85 D CA 0.858 54.849 54.000 -0.015 0.000 0.833 85 D CB -0.093 40.697 40.800 -0.016 0.000 0.954 85 D HN 0.228 nan 8.370 nan 0.000 0.455 86 K N 0.210 120.602 120.400 -0.014 0.000 2.002 86 K HA -0.064 4.256 4.320 0.000 0.000 0.209 86 K C 2.217 178.812 176.600 -0.009 0.000 1.048 86 K CA 1.007 57.287 56.287 -0.011 0.000 0.930 86 K CB -0.923 31.570 32.500 -0.012 0.000 0.714 86 K HN 0.160 nan 8.250 nan 0.000 0.438 87 T N 2.085 116.632 114.554 -0.010 0.000 2.607 87 T HA -0.136 4.215 4.350 0.000 0.000 0.267 87 T C 1.616 176.312 174.700 -0.007 0.000 1.049 87 T CA 1.397 63.492 62.100 -0.008 0.000 1.162 87 T CB -0.137 68.726 68.868 -0.009 0.000 0.863 87 T HN 0.240 nan 8.240 nan 0.000 0.424 88 E N 0.761 120.956 120.200 -0.008 0.000 2.204 88 E HA -0.125 4.225 4.350 0.000 0.000 0.195 88 E C 2.080 178.676 176.600 -0.006 0.000 0.990 88 E CA 0.779 57.175 56.400 -0.007 0.000 0.821 88 E CB -0.219 29.476 29.700 -0.007 0.000 0.750 88 E HN 0.670 nan 8.360 nan 0.000 0.477 89 E N 0.554 120.750 120.200 -0.006 0.000 2.170 89 E HA -0.103 4.247 4.350 0.000 0.000 0.191 89 E C 1.521 178.119 176.600 -0.005 0.000 0.981 89 E CA 0.385 56.782 56.400 -0.005 0.000 0.830 89 E CB 0.176 29.872 29.700 -0.006 0.000 0.775 89 E HN 0.045 nan 8.360 nan 0.000 0.470 90 N N 1.208 119.906 118.700 -0.005 0.000 2.166 90 N HA -0.120 4.621 4.740 0.000 0.000 0.186 90 N C 1.412 176.920 175.510 -0.003 0.000 1.019 90 N CA 0.996 54.043 53.050 -0.004 0.000 0.856 90 N CB -0.299 38.185 38.487 -0.004 0.000 0.993 90 N HN 0.171 nan 8.380 nan 0.000 0.426 91 N N 0.477 119.175 118.700 -0.004 0.000 2.188 91 N HA -0.066 4.674 4.740 0.000 0.000 0.184 91 N C 1.669 177.177 175.510 -0.003 0.000 1.018 91 N CA 0.606 53.654 53.050 -0.003 0.000 0.858 91 N CB -0.130 38.354 38.487 -0.004 0.000 0.989 91 N HN 0.276 nan 8.380 nan 0.000 0.426 92 R N 0.400 120.898 120.500 -0.003 0.000 2.075 92 R HA 0.081 4.421 4.340 0.000 0.000 0.232 92 R C 2.182 178.480 176.300 -0.003 0.000 1.126 92 R CA 0.634 56.732 56.100 -0.003 0.000 0.963 92 R CB -0.214 30.084 30.300 -0.003 0.000 0.858 92 R HN 0.173 nan 8.270 nan 0.000 0.435 93 L N 0.575 121.796 121.223 -0.003 0.000 2.046 93 L HA -0.214 4.126 4.340 0.000 0.000 0.208 93 L C 2.140 179.009 176.870 -0.002 0.000 1.077 93 L CA 1.591 56.430 54.840 -0.002 0.000 0.747 93 L CB -0.194 41.863 42.059 -0.002 0.000 0.896 93 L HN 0.135 nan 8.230 nan 0.000 0.432 94 K N -0.336 120.062 120.400 -0.002 0.000 2.211 94 K HA -0.074 4.246 4.320 0.000 0.000 0.203 94 K C 2.136 178.735 176.600 -0.002 0.000 1.050 94 K CA 1.089 57.374 56.287 -0.002 0.000 0.945 94 K CB -0.208 32.291 32.500 -0.002 0.000 0.732 94 K HN 0.271 nan 8.250 nan 0.000 0.451 95 A N 0.842 123.661 122.820 -0.002 0.000 1.969 95 A HA -0.101 4.219 4.320 0.000 0.000 0.218 95 A C 1.967 179.550 177.584 -0.002 0.000 1.169 95 A CA 1.133 53.169 52.037 -0.002 0.000 0.635 95 A CB -0.271 18.727 19.000 -0.002 0.000 0.810 95 A HN 0.095 nan 8.150 nan 0.000 0.445 96 L N -0.839 120.383 121.223 -0.002 0.000 2.095 96 L HA 0.013 4.353 4.340 0.000 0.000 0.204 96 L C 1.949 178.819 176.870 -0.001 0.000 1.080 96 L CA 0.980 55.819 54.840 -0.001 0.000 0.759 96 L CB -0.547 41.511 42.059 -0.001 0.000 0.914 96 L HN 0.213 nan 8.230 nan 0.000 0.439 97 L N -0.827 120.396 121.223 -0.001 0.000 2.456 97 L HA -0.111 4.229 4.340 0.000 0.000 0.224 97 L C 2.123 178.993 176.870 -0.001 0.000 1.148 97 L CA 1.250 56.089 54.840 -0.001 0.000 0.825 97 L CB -1.031 41.027 42.059 -0.001 0.000 0.937 97 L HN 0.259 nan 8.230 nan 0.000 0.450 98 L N -0.726 120.496 121.223 -0.001 0.000 2.313 98 L HA -0.065 4.275 4.340 0.000 0.000 0.214 98 L C 0.707 177.577 176.870 -0.001 0.000 1.119 98 L CA 0.175 55.014 54.840 -0.001 0.000 0.809 98 L CB -0.024 42.034 42.059 -0.001 0.000 0.933 98 L HN 0.253 nan 8.230 nan 0.000 0.449 99 E N 1.159 121.359 120.200 -0.001 0.000 2.238 99 E HA 0.025 4.375 4.350 0.000 0.000 0.264 99 E C 0.007 176.606 176.600 -0.001 0.000 1.136 99 E CA -0.098 56.301 56.400 -0.001 0.000 0.929 99 E CB 0.656 30.356 29.700 -0.001 0.000 1.010 99 E HN 0.097 nan 8.360 nan 0.000 0.440 100 R N 0.000 120.499 120.500 -0.001 0.000 2.786 100 R HA 0.000 4.340 4.340 0.000 0.000 0.208 100 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 100 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535