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 2otl_1_Z DATA FIRST_RESID 10 DATA SEQUENCE RSGRFGARYG RVSRRRVAEI ESEMNEDHAC PNCGEDRVDR QGTGIWQCSY DATA SEQUENCE CDYKFTGGSY KPETPGGKTV RRS 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.188 176.300 -0.186 0.000 0.000 10 R CA 0.000 56.044 56.100 -0.094 0.000 0.000 10 R CB 0.000 30.269 30.300 -0.052 0.000 0.000 11 S N 0.205 115.788 115.700 -0.195 0.000 2.537 11 S HA -0.044 4.426 4.470 -0.000 0.000 0.240 11 S C 1.634 176.056 174.600 -0.298 0.000 0.981 11 S CA 1.060 59.031 58.200 -0.382 0.000 0.948 11 S CB -0.505 62.679 63.200 -0.026 0.000 0.759 11 S HN 0.655 nan 8.310 nan 0.000 0.531 12 G N 2.533 111.248 108.800 -0.142 0.000 2.537 12 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 12 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 12 G C 1.373 176.232 174.900 -0.069 0.000 1.111 12 G CA 0.597 45.659 45.100 -0.065 0.000 0.748 12 G HN 0.701 nan 8.290 nan 0.000 0.564 13 R N -0.833 119.564 120.500 -0.171 0.000 2.275 13 R HA 0.219 4.559 4.340 -0.000 0.000 0.199 13 R C 1.540 177.867 176.300 0.045 0.000 0.989 13 R CA 0.215 56.253 56.100 -0.104 0.000 1.016 13 R CB -0.466 29.736 30.300 -0.164 0.000 0.918 13 R HN 0.386 nan 8.270 nan 0.000 0.473 14 F N 2.088 122.086 119.950 0.079 0.000 2.802 14 F HA 0.138 4.665 4.527 0.000 0.000 0.300 14 F C 1.679 177.442 175.800 -0.062 0.000 1.168 14 F CA 0.076 58.148 58.000 0.120 0.000 1.433 14 F CB 0.080 39.231 39.000 0.251 0.000 1.115 14 F HN 0.369 nan 8.300 nan 0.000 0.582 15 G N 1.150 110.022 108.800 0.121 0.000 2.575 15 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 15 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 15 G C 0.481 175.368 174.900 -0.023 0.000 1.264 15 G CA -0.194 44.918 45.100 0.019 0.000 0.935 15 G HN 0.475 nan 8.290 nan 0.000 0.568 16 A N 0.259 123.038 122.820 -0.068 0.000 2.648 16 A HA 0.577 4.897 4.320 -0.000 0.000 0.269 16 A C 1.134 178.615 177.584 -0.170 0.000 1.392 16 A CA 0.780 52.768 52.037 -0.081 0.000 1.019 16 A CB -0.298 18.668 19.000 -0.057 0.000 1.009 16 A HN 0.575 nan 8.150 nan 0.000 0.565 17 R N -2.034 118.270 120.500 -0.326 0.000 2.873 17 R HA 0.593 4.933 4.340 -0.000 0.000 0.264 17 R C -0.094 175.788 176.300 -0.697 0.000 1.026 17 R CA -0.660 55.033 56.100 -0.677 0.000 1.002 17 R CB 0.686 30.201 30.300 -1.307 0.000 1.174 17 R HN 0.467 nan 8.270 nan 0.000 0.488 18 Y N -0.987 119.262 120.300 -0.086 0.000 3.297 18 Y HA -0.350 4.200 4.550 -0.000 0.000 0.442 18 Y C 0.858 176.719 175.900 -0.066 0.000 1.265 18 Y CA 0.737 58.763 58.100 -0.122 0.000 2.337 18 Y CB -1.578 36.720 38.460 -0.269 0.000 0.876 18 Y HN 0.999 nan 8.280 nan 0.000 0.487 19 G N -0.094 108.743 108.800 0.061 0.000 2.663 19 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 19 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 19 G C 0.094 175.035 174.900 0.068 0.000 1.288 19 G CA -0.217 44.912 45.100 0.048 0.000 0.836 19 G HN 0.319 nan 8.290 nan 0.000 0.584 20 R N -0.298 120.231 120.500 0.049 0.000 2.171 20 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 20 R C 2.699 179.034 176.300 0.057 0.000 1.116 20 R CA 2.495 58.625 56.100 0.050 0.000 0.901 20 R CB -1.062 29.258 30.300 0.033 0.000 0.850 20 R HN 0.504 nan 8.270 nan 0.000 0.431 21 V N 1.126 121.065 119.914 0.042 0.000 2.278 21 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 21 V C 2.439 178.560 176.094 0.046 0.000 1.062 21 V CA 2.283 64.605 62.300 0.036 0.000 1.038 21 V CB -0.570 31.265 31.823 0.021 0.000 0.646 21 V HN 0.392 nan 8.190 nan 0.000 0.447 22 S N 0.175 115.907 115.700 0.053 0.000 2.348 22 S HA -0.222 4.248 4.470 -0.000 0.000 0.221 22 S C 1.965 176.659 174.600 0.157 0.000 1.033 22 S CA 1.982 60.214 58.200 0.054 0.000 1.010 22 S CB -0.365 62.839 63.200 0.006 0.000 0.891 22 S HN 0.782 nan 8.310 nan 0.000 0.442 23 R N 1.283 121.914 120.500 0.219 0.000 2.193 23 R HA 0.171 4.511 4.340 -0.000 0.000 0.213 23 R C 2.287 178.675 176.300 0.147 0.000 1.055 23 R CA 0.612 56.888 56.100 0.294 0.000 0.995 23 R CB -0.256 30.236 30.300 0.320 0.000 0.893 23 R HN 0.253 nan 8.270 nan 0.000 0.459 24 R N 1.696 122.255 120.500 0.098 0.000 2.061 24 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 24 R C 2.123 178.448 176.300 0.042 0.000 1.140 24 R CA 1.355 57.489 56.100 0.057 0.000 0.940 24 R CB -0.052 30.275 30.300 0.044 0.000 0.839 24 R HN 0.187 nan 8.270 nan 0.000 0.429 25 R N -0.091 120.431 120.500 0.037 0.000 2.115 25 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 25 R C 2.279 178.575 176.300 -0.007 0.000 1.111 25 R CA 1.193 57.298 56.100 0.009 0.000 0.976 25 R CB -0.154 30.144 30.300 -0.004 0.000 0.870 25 R HN 0.133 nan 8.270 nan 0.000 0.445 26 V N 0.900 120.836 119.914 0.037 0.000 2.427 26 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 26 V C 2.359 178.451 176.094 -0.002 0.000 1.051 26 V CA 1.930 64.251 62.300 0.034 0.000 1.048 26 V CB -0.510 31.436 31.823 0.205 0.000 0.666 26 V HN 0.391 nan 8.190 nan 0.000 0.456 27 A N -0.126 122.702 122.820 0.014 0.000 1.841 27 A HA -0.227 4.093 4.320 -0.000 0.000 0.214 27 A C 2.144 179.727 177.584 -0.001 0.000 1.195 27 A CA 1.819 53.852 52.037 -0.007 0.000 0.611 27 A CB -0.576 18.427 19.000 0.005 0.000 0.835 27 A HN 0.579 nan 8.150 nan 0.000 0.443 28 E N -0.220 119.984 120.200 0.007 0.000 2.070 28 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 28 E C 1.917 178.527 176.600 0.017 0.000 1.004 28 E CA 1.447 57.855 56.400 0.013 0.000 0.805 28 E CB -0.368 29.340 29.700 0.014 0.000 0.744 28 E HN 0.671 nan 8.360 nan 0.000 0.451 29 I N 1.025 121.588 120.570 -0.011 0.000 2.208 29 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 29 I C 2.155 178.291 176.117 0.031 0.000 1.097 29 I CA 1.376 62.661 61.300 -0.025 0.000 1.363 29 I CB -0.231 37.661 38.000 -0.180 0.000 1.051 29 I HN 0.130 nan 8.210 nan 0.000 0.413 30 E N -0.230 119.977 120.200 0.012 0.000 2.285 30 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 30 E C 2.206 178.847 176.600 0.068 0.000 0.997 30 E CA 0.847 57.276 56.400 0.049 0.000 0.845 30 E CB 0.062 29.766 29.700 0.007 0.000 0.782 30 E HN 0.288 nan 8.360 nan 0.000 0.491 31 S N 1.038 116.766 115.700 0.047 0.000 2.343 31 S HA -0.243 4.227 4.470 -0.000 0.000 0.219 31 S C 2.041 176.685 174.600 0.072 0.000 1.033 31 S CA 1.618 59.844 58.200 0.042 0.000 1.014 31 S CB -0.098 63.118 63.200 0.027 0.000 0.915 31 S HN 0.298 nan 8.310 nan 0.000 0.435 32 E N 0.058 120.316 120.200 0.096 0.000 2.153 32 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 32 E C 2.135 178.898 176.600 0.271 0.000 0.988 32 E CA 1.089 57.576 56.400 0.146 0.000 0.811 32 E CB -0.250 29.526 29.700 0.127 0.000 0.746 32 E HN 0.624 nan 8.360 nan 0.000 0.466 33 M N 0.490 120.260 119.600 0.284 0.000 2.132 33 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 33 M C 0.871 177.479 176.300 0.514 0.000 1.065 33 M CA 1.528 57.101 55.300 0.454 0.000 1.122 33 M CB 0.036 32.864 32.600 0.379 0.000 1.365 33 M HN 0.047 nan 8.290 nan 0.000 0.411 34 N N 0.843 119.702 118.700 0.264 0.000 2.463 34 N HA 0.034 4.774 4.740 -0.000 0.000 0.181 34 N C -0.316 175.194 175.510 0.000 0.000 1.078 34 N CA 0.271 53.416 53.050 0.159 0.000 0.902 34 N CB -0.173 38.365 38.487 0.085 0.000 0.970 34 N HN 0.489 nan 8.380 nan 0.000 0.451 35 E N 1.059 121.174 120.200 -0.142 0.000 2.459 35 E HA -0.076 4.274 4.350 -0.000 0.000 0.264 35 E C -0.403 175.831 176.600 -0.611 0.000 1.055 35 E CA 0.271 56.450 56.400 -0.367 0.000 0.957 35 E CB 0.433 29.931 29.700 -0.336 0.000 0.952 35 E HN 0.099 nan 8.360 nan 0.000 0.448 36 D N 2.537 122.756 120.400 -0.301 0.000 2.380 36 D HA -0.039 4.601 4.640 -0.000 0.000 0.270 36 D C -0.523 175.667 176.300 -0.182 0.000 1.363 36 D CA 0.415 54.311 54.000 -0.173 0.000 1.057 36 D CB -0.069 40.685 40.800 -0.077 0.000 1.096 36 D HN 0.267 nan 8.370 nan 0.000 0.524 37 H N 0.959 120.066 119.070 0.062 0.000 2.690 37 H HA 0.271 4.827 4.556 -0.000 0.000 0.314 37 H C 0.291 175.651 175.328 0.053 0.000 1.069 37 H CA -0.609 55.464 56.048 0.042 0.000 1.436 37 H CB 1.017 30.796 29.762 0.028 0.000 1.462 37 H HN 0.273 nan 8.280 nan 0.000 0.511 38 A N 3.670 126.577 122.820 0.144 0.000 2.489 38 A HA 0.083 4.403 4.320 -0.000 0.000 0.289 38 A C 0.984 178.617 177.584 0.081 0.000 1.216 38 A CA -0.353 51.735 52.037 0.085 0.000 0.883 38 A CB -0.855 18.172 19.000 0.046 0.000 1.110 38 A HN 0.886 nan 8.150 nan 0.000 0.523 39 C N 5.081 124.443 119.300 0.104 0.000 2.641 39 C HA 0.206 4.666 4.460 -0.000 0.000 0.412 39 C C -0.685 174.291 174.990 -0.024 0.000 1.312 39 C CA -0.806 58.263 59.018 0.084 0.000 1.838 39 C CB 0.042 27.876 27.740 0.156 0.000 2.682 39 C HN 0.772 nan 8.230 nan 0.000 0.627 40 P HA -0.009 nan 4.420 nan 0.000 0.214 40 P C 0.954 178.103 177.300 -0.251 0.000 1.162 40 P CA 1.378 64.345 63.100 -0.223 0.000 0.871 40 P CB -0.077 31.398 31.700 -0.374 0.000 0.783 41 N N -1.087 117.405 118.700 -0.346 0.000 2.501 41 N HA 0.020 4.760 4.740 -0.000 0.000 0.195 41 N C -0.783 174.617 175.510 -0.183 0.000 1.213 41 N CA 0.078 52.869 53.050 -0.432 0.000 0.864 41 N CB -0.353 37.727 38.487 -0.679 0.000 0.999 41 N HN 0.196 nan 8.380 nan 0.000 0.454 42 C N -3.605 115.658 119.300 -0.062 0.000 3.252 42 C HA 0.402 4.862 4.460 -0.000 0.000 0.447 42 C C 1.165 176.204 174.990 0.082 0.000 0.926 42 C CA -1.151 57.908 59.018 0.068 0.000 1.211 42 C CB 0.274 28.171 27.740 0.261 0.000 1.616 42 C HN 0.114 nan 8.230 nan 0.000 0.626 43 G N 1.425 110.256 108.800 0.052 0.000 3.079 43 G HA2 0.239 4.199 3.960 -0.000 0.000 0.205 43 G HA3 0.239 4.199 3.960 -0.000 0.000 0.205 43 G C 0.225 175.147 174.900 0.036 0.000 1.203 43 G CA 0.622 45.740 45.100 0.031 0.000 0.929 43 G HN 0.938 nan 8.290 nan 0.000 0.498 44 E N 0.797 121.038 120.200 0.069 0.000 2.259 44 E HA 0.179 4.529 4.350 -0.000 0.000 0.281 44 E C -0.272 176.360 176.600 0.054 0.000 1.027 44 E CA -0.601 55.810 56.400 0.017 0.000 0.838 44 E CB 0.637 30.301 29.700 -0.059 0.000 1.066 44 E HN -0.003 nan 8.360 nan 0.000 0.401 45 D N 4.861 125.276 120.400 0.024 0.000 2.598 45 D HA 0.018 4.658 4.640 -0.000 0.000 0.231 45 D C -0.090 176.253 176.300 0.072 0.000 1.127 45 D CA 0.438 54.466 54.000 0.047 0.000 1.126 45 D CB 0.090 40.897 40.800 0.010 0.000 1.124 45 D HN 0.293 nan 8.370 nan 0.000 0.485 46 R N 0.427 121.008 120.500 0.135 0.000 2.661 46 R HA 0.184 4.524 4.340 -0.000 0.000 0.429 46 R C -0.588 175.858 176.300 0.243 0.000 1.044 46 R CA -0.278 55.922 56.100 0.168 0.000 1.065 46 R CB 1.195 31.602 30.300 0.178 0.000 1.377 46 R HN -0.023 nan 8.270 nan 0.000 0.600 47 V N 1.660 121.754 119.914 0.300 0.000 2.383 47 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 47 V C -0.300 176.083 176.094 0.481 0.000 1.036 47 V CA -0.404 62.149 62.300 0.422 0.000 0.889 47 V CB 1.495 33.600 31.823 0.469 0.000 0.985 47 V HN 0.141 nan 8.190 nan 0.000 0.459 48 D N 3.373 124.027 120.400 0.423 0.000 2.498 48 D HA 0.323 4.963 4.640 -0.000 0.000 0.247 48 D C -0.003 176.415 176.300 0.197 0.000 1.070 48 D CA -0.638 53.564 54.000 0.337 0.000 0.842 48 D CB 1.901 42.804 40.800 0.171 0.000 1.361 48 D HN 0.376 nan 8.370 nan 0.000 0.484 49 R N 1.846 122.307 120.500 -0.064 0.000 2.421 49 R HA -0.011 4.329 4.340 -0.000 0.000 0.305 49 R C 0.764 176.789 176.300 -0.457 0.000 1.039 49 R CA 0.152 55.748 56.100 -0.839 0.000 1.003 49 R CB 0.448 30.153 30.300 -0.991 0.000 0.959 49 R HN 0.331 nan 8.270 nan 0.000 0.427 50 Q N 2.231 121.741 119.800 -0.483 0.000 2.339 50 Q HA 0.174 4.514 4.340 -0.000 0.000 0.205 50 Q C 0.625 176.459 176.000 -0.276 0.000 0.925 50 Q CA 1.052 56.685 55.803 -0.282 0.000 0.898 50 Q CB 1.224 29.831 28.738 -0.218 0.000 1.013 50 Q HN 0.899 nan 8.270 nan 0.000 0.504 51 G N -0.812 107.758 108.800 -0.383 0.000 2.500 51 G HA2 0.131 4.091 3.960 -0.000 0.000 0.299 51 G HA3 0.131 4.091 3.960 -0.000 0.000 0.299 51 G C -1.253 173.432 174.900 -0.358 0.000 1.242 51 G CA -0.652 44.274 45.100 -0.291 0.000 0.859 51 G HN -0.137 nan 8.290 nan 0.000 0.481 52 T N 1.354 115.755 114.554 -0.256 0.000 2.775 52 T HA 0.424 4.774 4.350 -0.000 0.000 0.281 52 T C 1.464 175.996 174.700 -0.279 0.000 0.908 52 T CA 1.829 63.772 62.100 -0.261 0.000 1.123 52 T CB 0.107 68.868 68.868 -0.178 0.000 0.879 52 T HN 2.177 nan 8.240 nan 0.000 0.547 53 G N 3.853 112.453 108.800 -0.333 0.000 2.205 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.261 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.261 53 G C 0.200 174.923 174.900 -0.295 0.000 0.980 53 G CA -0.320 44.662 45.100 -0.197 0.000 0.632 53 G HN 0.697 nan 8.290 nan 0.000 0.533 54 I N -0.012 120.235 120.570 -0.538 0.000 2.331 54 I HA 0.584 4.754 4.170 -0.000 0.000 0.292 54 I C 0.112 175.709 176.117 -0.867 0.000 0.998 54 I CA -0.773 60.217 61.300 -0.517 0.000 1.267 54 I CB 0.688 38.483 38.000 -0.342 0.000 1.386 54 I HN 0.123 nan 8.210 nan 0.000 0.476 55 W N 4.531 125.509 121.300 -0.537 0.000 2.882 55 W HA 0.665 5.325 4.660 -0.000 0.000 0.345 55 W C -0.478 175.832 176.519 -0.350 0.000 1.125 55 W CA -0.525 56.493 57.345 -0.544 0.000 1.167 55 W CB 1.331 30.226 29.460 -0.941 0.000 1.431 55 W HN 0.306 nan 8.180 nan 0.000 0.543 56 Q N 1.050 120.981 119.800 0.218 0.000 2.320 56 Q HA 0.405 4.745 4.340 -0.000 0.000 0.272 56 Q C -1.569 174.649 176.000 0.364 0.000 1.023 56 Q CA -0.674 55.298 55.803 0.281 0.000 0.855 56 Q CB 2.257 31.073 28.738 0.130 0.000 1.367 56 Q HN 0.699 nan 8.270 nan 0.000 0.406 57 C N 3.475 123.007 119.300 0.388 0.000 2.256 57 C HA 0.300 4.760 4.460 -0.000 0.000 0.333 57 C C 1.743 176.885 174.990 0.255 0.000 1.183 57 C CA 0.287 59.502 59.018 0.330 0.000 1.692 57 C CB -0.944 26.986 27.740 0.317 0.000 2.274 57 C HN 0.935 nan 8.230 nan 0.000 0.509 58 S N 4.524 120.360 115.700 0.227 0.000 2.465 58 S HA -0.213 4.257 4.470 -0.000 0.000 0.241 58 S C 1.398 176.133 174.600 0.225 0.000 1.000 58 S CA 1.190 59.500 58.200 0.184 0.000 0.964 58 S CB -0.477 62.812 63.200 0.148 0.000 0.763 58 S HN 0.941 nan 8.310 nan 0.000 0.512 59 Y N 2.524 122.880 120.300 0.092 0.000 2.228 59 Y HA 0.010 4.560 4.550 -0.000 0.000 0.267 59 Y C 2.766 178.707 175.900 0.068 0.000 1.072 59 Y CA 0.609 58.750 58.100 0.068 0.000 1.068 59 Y CB -1.191 37.303 38.460 0.057 0.000 1.015 59 Y HN 0.489 nan 8.280 nan 0.000 0.474 60 C N 0.908 120.103 119.300 -0.176 0.000 2.573 60 C HA 0.222 4.682 4.460 -0.000 0.000 0.273 60 C C 0.680 175.654 174.990 -0.027 0.000 1.346 60 C CA 0.398 59.257 59.018 -0.265 0.000 1.702 60 C CB -1.546 26.002 27.740 -0.320 0.000 1.751 60 C HN 0.690 nan 8.230 nan 0.000 0.583 61 D N -2.162 118.284 120.400 0.077 0.000 3.028 61 D HA -0.215 4.425 4.640 -0.000 0.000 0.207 61 D C -0.193 176.224 176.300 0.195 0.000 1.100 61 D CA 1.269 55.339 54.000 0.117 0.000 0.995 61 D CB -1.905 38.936 40.800 0.068 0.000 1.108 61 D HN 0.749 nan 8.370 nan 0.000 0.421 62 Y N 1.776 122.123 120.300 0.079 0.000 2.650 62 Y HA 0.155 4.705 4.550 -0.000 0.000 0.331 62 Y C 0.691 176.745 175.900 0.257 0.000 1.165 62 Y CA 0.316 58.490 58.100 0.124 0.000 1.473 62 Y CB 0.332 38.835 38.460 0.072 0.000 1.224 62 Y HN -0.159 nan 8.280 nan 0.000 0.533 63 K N 8.159 128.538 120.400 -0.035 0.000 2.293 63 K HA 0.406 4.726 4.320 -0.000 0.000 0.267 63 K C -1.474 175.008 176.600 -0.197 0.000 1.010 63 K CA -0.501 55.754 56.287 -0.052 0.000 0.875 63 K CB 0.391 32.868 32.500 -0.040 0.000 1.106 63 K HN 0.594 nan 8.250 nan 0.000 0.450 64 F N -0.318 119.434 119.950 -0.331 0.000 2.650 64 F HA 0.498 5.025 4.527 -0.000 0.000 0.320 64 F C -0.350 175.432 175.800 -0.030 0.000 1.091 64 F CA -1.149 56.668 58.000 -0.305 0.000 0.962 64 F CB 1.045 39.743 39.000 -0.503 0.000 1.363 64 F HN 0.307 nan 8.300 nan 0.000 0.482 65 T N -0.423 114.111 114.554 -0.035 0.000 2.856 65 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 65 T C -0.122 174.607 174.700 0.048 0.000 0.980 65 T CA 0.115 62.200 62.100 -0.025 0.000 1.091 65 T CB 0.919 69.800 68.868 0.022 0.000 0.936 65 T HN 1.348 nan 8.240 nan 0.000 0.503 66 G N 0.903 109.756 108.800 0.088 0.000 2.682 66 G HA2 0.685 4.645 3.960 -0.000 0.000 0.303 66 G HA3 0.685 4.645 3.960 -0.000 0.000 0.303 66 G C 0.058 175.039 174.900 0.135 0.000 1.341 66 G CA -0.548 44.586 45.100 0.057 0.000 0.784 66 G HN 0.951 nan 8.290 nan 0.000 0.497 67 G N -0.524 108.313 108.800 0.061 0.000 2.720 67 G HA2 0.344 4.304 3.960 -0.000 0.000 0.237 67 G HA3 0.344 4.304 3.960 -0.000 0.000 0.237 67 G C 1.247 176.218 174.900 0.118 0.000 1.239 67 G CA 0.727 45.865 45.100 0.064 0.000 0.847 67 G HN 0.727 nan 8.290 nan 0.000 0.593 68 S N -0.059 115.567 115.700 -0.123 0.000 2.383 68 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 68 S C 1.597 175.905 174.600 -0.487 0.000 1.030 68 S CA 1.756 59.680 58.200 -0.460 0.000 1.002 68 S CB -0.276 62.377 63.200 -0.912 0.000 0.829 68 S HN 0.647 nan 8.310 nan 0.000 0.467 69 Y N 0.104 120.552 120.300 0.247 0.000 2.467 69 Y HA 0.374 4.924 4.550 -0.000 0.000 0.259 69 Y C 0.526 176.703 175.900 0.461 0.000 1.084 69 Y CA -0.432 57.853 58.100 0.309 0.000 1.275 69 Y CB 0.456 39.014 38.460 0.164 0.000 1.208 69 Y HN -0.068 nan 8.280 nan 0.000 0.511 70 K N 1.817 122.413 120.400 0.327 0.000 2.208 70 K HA 0.254 4.574 4.320 -0.000 0.000 0.247 70 K C -2.171 174.061 176.600 -0.614 0.000 0.953 70 K CA -2.081 54.128 56.287 -0.130 0.000 0.837 70 K CB 1.617 34.061 32.500 -0.094 0.000 1.131 70 K HN -0.257 nan 8.250 nan 0.000 0.431 71 P HA -0.099 nan 4.420 nan 0.000 0.225 71 P C -0.661 176.295 177.300 -0.573 0.000 1.156 71 P CA 1.120 63.222 63.100 -1.663 0.000 0.787 71 P CB 0.521 31.352 31.700 -1.449 0.000 0.802 72 E N -0.308 119.671 120.200 -0.368 0.000 2.272 72 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 72 E C -0.344 176.198 176.600 -0.098 0.000 0.877 72 E CA -0.600 55.710 56.400 -0.150 0.000 0.755 72 E CB 2.118 31.753 29.700 -0.108 0.000 1.192 72 E HN -0.052 nan 8.360 nan 0.000 0.422 73 T N -0.816 113.712 114.554 -0.043 0.000 2.918 73 T HA 0.351 4.701 4.350 -0.000 0.000 0.286 73 T C -2.159 172.537 174.700 -0.006 0.000 1.026 73 T CA -2.273 59.818 62.100 -0.015 0.000 1.031 73 T CB 1.814 70.683 68.868 0.003 0.000 1.046 73 T HN 0.003 nan 8.240 nan 0.000 0.479 74 P HA -0.048 nan 4.420 nan 0.000 0.216 74 P C 1.752 179.055 177.300 0.005 0.000 1.154 74 P CA 1.518 64.620 63.100 0.005 0.000 0.865 74 P CB -0.306 31.400 31.700 0.011 0.000 0.789 75 G N -0.928 107.877 108.800 0.008 0.000 2.422 75 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 75 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 75 G C 1.736 176.641 174.900 0.008 0.000 1.140 75 G CA 0.790 45.895 45.100 0.009 0.000 0.775 75 G HN 0.372 nan 8.290 nan 0.000 0.545 76 G N 0.854 109.658 108.800 0.007 0.000 2.408 76 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 76 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 76 G C 1.784 176.688 174.900 0.007 0.000 1.150 76 G CA 0.908 46.014 45.100 0.010 0.000 0.776 76 G HN 0.476 nan 8.290 nan 0.000 0.542 77 K N 0.009 120.409 120.400 0.001 0.000 2.148 77 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 77 K C 2.590 179.191 176.600 0.001 0.000 1.050 77 K CA 1.326 57.612 56.287 -0.001 0.000 0.942 77 K CB -0.173 32.324 32.500 -0.005 0.000 0.724 77 K HN 0.159 nan 8.250 nan 0.000 0.446 78 T N 1.036 115.592 114.554 0.003 0.000 2.915 78 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 78 T C 1.966 176.669 174.700 0.005 0.000 1.071 78 T CA 0.889 62.991 62.100 0.004 0.000 1.132 78 T CB -0.107 68.764 68.868 0.005 0.000 0.878 78 T HN -0.045 nan 8.240 nan 0.000 0.479 79 V N 1.820 121.738 119.914 0.007 0.000 2.261 79 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 79 V C 2.524 178.622 176.094 0.006 0.000 1.047 79 V CA 1.728 64.033 62.300 0.008 0.000 1.015 79 V CB -0.615 31.215 31.823 0.012 0.000 0.642 79 V HN 0.398 nan 8.190 nan 0.000 0.446 80 R N -0.194 120.309 120.500 0.005 0.000 2.091 80 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 80 R C 2.431 178.732 176.300 0.000 0.000 1.136 80 R CA 1.426 57.527 56.100 0.002 0.000 0.959 80 R CB -0.472 29.827 30.300 -0.001 0.000 0.856 80 R HN 0.483 nan 8.270 nan 0.000 0.437 81 R N 1.090 121.590 120.500 0.000 0.000 2.221 81 R HA -0.103 4.237 4.340 -0.000 0.000 0.215 81 R C 1.338 177.638 176.300 0.001 0.000 1.092 81 R CA 1.673 57.772 56.100 -0.000 0.000 0.858 81 R CB -0.795 29.505 30.300 0.000 0.000 0.791 81 R HN 0.305 nan 8.270 nan 0.000 0.442 82 S N 0.000 115.701 115.700 0.002 0.000 2.498 82 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 82 S CA 0.000 58.201 58.200 0.002 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517