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 1vq4_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 0.000 176.200 176.300 -0.166 0.000 0.000 10 R CA 0.000 56.049 56.100 -0.085 0.000 0.000 10 R CB 0.000 30.275 30.300 -0.042 0.000 0.000 11 S N 0.334 115.952 115.700 -0.137 0.000 2.547 11 S HA -0.007 4.463 4.470 0.000 0.000 0.235 11 S C 1.621 176.143 174.600 -0.130 0.000 0.980 11 S CA 0.898 58.978 58.200 -0.200 0.000 0.941 11 S CB -0.423 62.828 63.200 0.084 0.000 0.763 11 S HN 0.624 nan 8.310 nan 0.000 0.532 12 G N 2.647 111.400 108.800 -0.079 0.000 2.499 12 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 12 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 12 G C 1.376 176.255 174.900 -0.036 0.000 1.109 12 G CA 0.879 45.963 45.100 -0.027 0.000 0.749 12 G HN 0.698 nan 8.290 nan 0.000 0.568 13 R N -0.850 119.562 120.500 -0.147 0.000 2.280 13 R HA 0.202 4.542 4.340 0.000 0.000 0.207 13 R C 1.614 177.940 176.300 0.043 0.000 1.043 13 R CA 0.769 56.798 56.100 -0.118 0.000 1.006 13 R CB -0.528 29.634 30.300 -0.229 0.000 0.885 13 R HN 0.405 nan 8.270 nan 0.000 0.467 14 F N 1.326 121.336 119.950 0.099 0.000 2.765 14 F HA 0.273 4.800 4.527 0.000 0.000 0.302 14 F C 1.700 177.529 175.800 0.050 0.000 1.111 14 F CA -0.150 57.949 58.000 0.166 0.000 1.359 14 F CB 0.347 39.525 39.000 0.297 0.000 1.097 14 F HN 0.370 nan 8.300 nan 0.000 0.577 15 G N 1.490 110.404 108.800 0.190 0.000 2.582 15 G HA2 -0.364 3.596 3.960 0.000 0.000 0.288 15 G HA3 -0.364 3.596 3.960 0.000 0.000 0.288 15 G C 0.689 175.620 174.900 0.053 0.000 1.247 15 G CA 0.026 45.175 45.100 0.082 0.000 0.972 15 G HN 0.457 nan 8.290 nan 0.000 0.557 16 A N 0.250 123.062 122.820 -0.014 0.000 2.462 16 A HA 0.556 4.876 4.320 0.000 0.000 0.261 16 A C 1.185 178.694 177.584 -0.125 0.000 1.323 16 A CA 0.605 52.618 52.037 -0.040 0.000 0.913 16 A CB -0.131 18.847 19.000 -0.037 0.000 1.028 16 A HN 0.547 nan 8.150 nan 0.000 0.511 17 R N -1.821 118.534 120.500 -0.243 0.000 2.573 17 R HA 0.537 4.877 4.340 0.000 0.000 0.272 17 R C -0.217 175.697 176.300 -0.644 0.000 1.009 17 R CA -0.526 55.197 56.100 -0.629 0.000 1.059 17 R CB 0.408 30.002 30.300 -1.178 0.000 1.112 17 R HN 0.458 nan 8.270 nan 0.000 0.517 18 Y N -1.005 119.231 120.300 -0.107 0.000 4.174 18 Y HA -0.320 4.230 4.550 -0.000 0.000 0.342 18 Y C 0.838 176.693 175.900 -0.075 0.000 1.178 18 Y CA 0.711 58.730 58.100 -0.136 0.000 1.879 18 Y CB -1.695 36.599 38.460 -0.277 0.000 0.896 18 Y HN 1.064 nan 8.280 nan 0.000 0.429 19 G N -0.031 108.797 108.800 0.048 0.000 2.746 19 G HA2 -0.172 3.788 3.960 0.000 0.000 0.685 19 G HA3 -0.172 3.788 3.960 0.000 0.000 0.685 19 G C 0.161 175.099 174.900 0.063 0.000 1.350 19 G CA -0.141 44.984 45.100 0.041 0.000 0.837 19 G HN 0.303 nan 8.290 nan 0.000 0.564 20 R N -0.271 120.257 120.500 0.045 0.000 2.109 20 R HA -0.060 4.280 4.340 0.000 0.000 0.227 20 R C 2.790 179.120 176.300 0.050 0.000 1.132 20 R CA 2.179 58.307 56.100 0.047 0.000 0.907 20 R CB -0.974 29.345 30.300 0.031 0.000 0.825 20 R HN 0.481 nan 8.270 nan 0.000 0.432 21 V N 1.160 121.095 119.914 0.034 0.000 2.236 21 V HA -0.365 3.755 4.120 0.000 0.000 0.255 21 V C 2.430 178.543 176.094 0.031 0.000 1.068 21 V CA 2.338 64.653 62.300 0.026 0.000 1.044 21 V CB -0.682 31.151 31.823 0.016 0.000 0.653 21 V HN 0.393 nan 8.190 nan 0.000 0.448 22 S N -0.038 115.683 115.700 0.034 0.000 2.365 22 S HA -0.259 4.211 4.470 0.000 0.000 0.221 22 S C 1.968 176.616 174.600 0.079 0.000 1.037 22 S CA 2.234 60.449 58.200 0.025 0.000 1.060 22 S CB -0.437 62.760 63.200 -0.005 0.000 0.974 22 S HN 0.765 nan 8.310 nan 0.000 0.427 23 R N 1.407 121.996 120.500 0.149 0.000 2.148 23 R HA 0.074 4.414 4.340 0.000 0.000 0.223 23 R C 2.326 178.710 176.300 0.141 0.000 1.088 23 R CA 1.062 57.312 56.100 0.250 0.000 0.985 23 R CB -0.382 30.148 30.300 0.384 0.000 0.880 23 R HN 0.300 nan 8.270 nan 0.000 0.451 24 R N 1.676 122.229 120.500 0.089 0.000 2.073 24 R HA -0.054 4.286 4.340 0.000 0.000 0.234 24 R C 2.016 178.338 176.300 0.036 0.000 1.134 24 R CA 1.432 57.564 56.100 0.054 0.000 0.952 24 R CB -0.065 30.258 30.300 0.039 0.000 0.850 24 R HN 0.222 nan 8.270 nan 0.000 0.433 25 R N -0.125 120.391 120.500 0.028 0.000 2.189 25 R HA -0.013 4.327 4.340 0.000 0.000 0.218 25 R C 2.182 178.473 176.300 -0.014 0.000 1.074 25 R CA 0.876 56.975 56.100 -0.001 0.000 0.991 25 R CB 0.088 30.379 30.300 -0.016 0.000 0.883 25 R HN 0.124 nan 8.270 nan 0.000 0.457 26 V N 0.651 120.581 119.914 0.027 0.000 2.323 26 V HA -0.173 3.947 4.120 0.000 0.000 0.244 26 V C 2.388 178.483 176.094 0.002 0.000 1.041 26 V CA 1.863 64.178 62.300 0.026 0.000 1.025 26 V CB -0.522 31.393 31.823 0.154 0.000 0.656 26 V HN 0.355 nan 8.190 nan 0.000 0.451 27 A N -0.171 122.660 122.820 0.018 0.000 1.851 27 A HA -0.283 4.037 4.320 0.000 0.000 0.216 27 A C 2.102 179.687 177.584 0.001 0.000 1.195 27 A CA 2.193 54.230 52.037 0.001 0.000 0.622 27 A CB -0.608 18.400 19.000 0.012 0.000 0.831 27 A HN 0.612 nan 8.150 nan 0.000 0.444 28 E N -0.321 119.882 120.200 0.004 0.000 2.007 28 E HA -0.226 4.124 4.350 0.000 0.000 0.203 28 E C 1.931 178.533 176.600 0.004 0.000 1.020 28 E CA 1.623 58.026 56.400 0.005 0.000 0.845 28 E CB -0.443 29.258 29.700 0.002 0.000 0.779 28 E HN 0.634 nan 8.360 nan 0.000 0.466 29 I N 1.311 121.865 120.570 -0.027 0.000 2.121 29 I HA -0.389 3.781 4.170 0.000 0.000 0.243 29 I C 2.397 178.526 176.117 0.020 0.000 1.047 29 I CA 1.648 62.920 61.300 -0.047 0.000 1.308 29 I CB -0.621 37.254 38.000 -0.208 0.000 1.015 29 I HN 0.232 nan 8.210 nan 0.000 0.410 30 E N 0.123 120.329 120.200 0.010 0.000 2.106 30 E HA -0.201 4.149 4.350 0.000 0.000 0.192 30 E C 2.244 178.887 176.600 0.071 0.000 0.984 30 E CA 1.435 57.866 56.400 0.052 0.000 0.806 30 E CB -0.202 29.506 29.700 0.013 0.000 0.750 30 E HN 0.404 nan 8.360 nan 0.000 0.458 31 S N 1.100 116.826 115.700 0.044 0.000 2.359 31 S HA -0.284 4.186 4.470 0.000 0.000 0.222 31 S C 2.081 176.723 174.600 0.069 0.000 1.038 31 S CA 1.900 60.125 58.200 0.041 0.000 1.051 31 S CB -0.174 63.040 63.200 0.024 0.000 0.944 31 S HN 0.329 nan 8.310 nan 0.000 0.433 32 E N -0.076 120.177 120.200 0.088 0.000 2.110 32 E HA -0.172 4.178 4.350 0.000 0.000 0.193 32 E C 2.203 178.950 176.600 0.245 0.000 0.988 32 E CA 1.219 57.697 56.400 0.130 0.000 0.804 32 E CB -0.281 29.492 29.700 0.121 0.000 0.745 32 E HN 0.606 nan 8.360 nan 0.000 0.458 33 M N 0.606 120.367 119.600 0.269 0.000 2.108 33 M HA -0.162 4.318 4.480 0.000 0.000 0.261 33 M C 0.996 177.562 176.300 0.444 0.000 1.066 33 M CA 1.426 56.978 55.300 0.421 0.000 1.107 33 M CB -0.018 32.791 32.600 0.349 0.000 1.356 33 M HN 0.070 nan 8.290 nan 0.000 0.406 34 N N 0.784 119.625 118.700 0.235 0.000 2.461 34 N HA 0.036 4.776 4.740 0.000 0.000 0.188 34 N C -0.234 175.301 175.510 0.043 0.000 1.134 34 N CA 0.284 53.425 53.050 0.152 0.000 0.878 34 N CB -0.081 38.455 38.487 0.080 0.000 0.972 34 N HN 0.522 nan 8.380 nan 0.000 0.456 35 E N 0.906 121.078 120.200 -0.047 0.000 2.425 35 E HA -0.004 4.346 4.350 0.000 0.000 0.258 35 E C -0.340 175.936 176.600 -0.541 0.000 1.151 35 E CA -0.001 56.242 56.400 -0.262 0.000 0.958 35 E CB 0.639 30.179 29.700 -0.266 0.000 0.968 35 E HN 0.090 nan 8.360 nan 0.000 0.451 36 D N 1.270 121.462 120.400 -0.346 0.000 2.424 36 D HA 0.049 4.689 4.640 0.000 0.000 0.244 36 D C -0.475 175.588 176.300 -0.394 0.000 1.134 36 D CA 0.704 54.555 54.000 -0.248 0.000 0.881 36 D CB 0.453 41.186 40.800 -0.111 0.000 1.191 36 D HN 0.278 nan 8.370 nan 0.000 0.445 37 H N 0.074 119.174 119.070 0.051 0.000 2.589 37 H HA 0.419 4.975 4.556 0.000 0.000 0.351 37 H C -0.452 174.903 175.328 0.046 0.000 1.074 37 H CA -0.781 55.285 56.048 0.030 0.000 1.203 37 H CB 1.763 31.534 29.762 0.015 0.000 1.558 37 H HN 0.339 nan 8.280 nan 0.000 0.522 38 A N 2.319 125.225 122.820 0.145 0.000 2.396 38 A HA 0.179 4.499 4.320 0.000 0.000 0.279 38 A C 0.826 178.462 177.584 0.086 0.000 1.165 38 A CA -0.363 51.723 52.037 0.081 0.000 0.824 38 A CB -0.463 18.558 19.000 0.034 0.000 1.100 38 A HN 0.823 nan 8.150 nan 0.000 0.516 39 C N 5.475 124.836 119.300 0.103 0.000 2.642 39 C HA 0.283 4.743 4.460 0.000 0.000 0.420 39 C C -0.666 174.308 174.990 -0.028 0.000 1.349 39 C CA -1.042 58.040 59.018 0.107 0.000 1.821 39 C CB -0.111 27.729 27.740 0.167 0.000 2.637 39 C HN 0.789 nan 8.230 nan 0.000 0.605 40 P HA -0.062 nan 4.420 nan 0.000 0.215 40 P C 1.111 178.260 177.300 -0.251 0.000 1.157 40 P CA 1.410 64.368 63.100 -0.237 0.000 0.863 40 P CB 0.057 31.523 31.700 -0.390 0.000 0.787 41 N N -0.571 117.908 118.700 -0.368 0.000 2.030 41 N HA -0.131 4.609 4.740 0.000 0.000 0.194 41 N C 1.700 177.117 175.510 -0.155 0.000 1.074 41 N CA 1.630 54.447 53.050 -0.388 0.000 0.860 41 N CB -1.364 36.803 38.487 -0.533 0.000 1.055 41 N HN 0.234 nan 8.380 nan 0.000 0.429 42 C N -2.422 116.854 119.300 -0.040 0.000 8.853 42 C HA 0.509 4.969 4.460 0.000 0.000 0.264 42 C C 1.774 176.764 174.990 0.001 0.000 1.288 42 C CA 0.940 59.983 59.018 0.042 0.000 2.052 42 C CB -0.887 26.979 27.740 0.211 0.000 1.671 42 C HN 0.552 nan 8.230 nan 0.000 0.222 43 G N -0.518 108.288 108.800 0.011 0.000 4.665 43 G HA2 0.198 4.158 3.960 0.000 0.000 0.219 43 G HA3 0.198 4.158 3.960 0.000 0.000 0.219 43 G C -0.540 174.345 174.900 -0.025 0.000 0.664 43 G CA 0.007 45.099 45.100 -0.014 0.000 0.907 43 G HN 0.646 nan 8.290 nan 0.000 0.689 44 E N 1.741 121.917 120.200 -0.040 0.000 2.338 44 E HA 0.381 4.731 4.350 0.000 0.000 0.272 44 E C -0.425 176.166 176.600 -0.015 0.000 1.029 44 E CA -0.414 55.927 56.400 -0.098 0.000 0.872 44 E CB 0.620 30.149 29.700 -0.285 0.000 1.015 44 E HN 0.079 nan 8.360 nan 0.000 0.417 45 D N 4.516 124.904 120.400 -0.019 0.000 2.540 45 D HA 0.025 4.665 4.640 0.000 0.000 0.237 45 D C 0.054 176.382 176.300 0.047 0.000 1.181 45 D CA 0.419 54.432 54.000 0.021 0.000 1.119 45 D CB 0.079 40.874 40.800 -0.009 0.000 1.119 45 D HN 0.248 nan 8.370 nan 0.000 0.498 46 R N 0.617 121.181 120.500 0.107 0.000 2.599 46 R HA 0.171 4.511 4.340 0.000 0.000 0.451 46 R C -0.656 175.776 176.300 0.220 0.000 0.988 46 R CA -0.257 55.929 56.100 0.143 0.000 1.085 46 R CB 1.155 31.542 30.300 0.144 0.000 1.452 46 R HN 0.031 nan 8.270 nan 0.000 0.596 47 V N 1.627 121.706 119.914 0.275 0.000 2.427 47 V HA 0.344 4.464 4.120 0.000 0.000 0.286 47 V C -0.158 176.186 176.094 0.416 0.000 1.034 47 V CA -0.412 62.110 62.300 0.370 0.000 0.893 47 V CB 1.898 33.983 31.823 0.437 0.000 0.982 47 V HN 0.136 nan 8.190 nan 0.000 0.452 48 D N 2.977 123.603 120.400 0.377 0.000 2.738 48 D HA 0.304 4.944 4.640 0.000 0.000 0.237 48 D C -0.373 176.038 176.300 0.185 0.000 1.123 48 D CA -0.749 53.448 54.000 0.328 0.000 0.856 48 D CB 2.315 43.212 40.800 0.162 0.000 1.552 48 D HN 0.367 nan 8.370 nan 0.000 0.480 49 R N 1.059 121.517 120.500 -0.069 0.000 2.570 49 R HA -0.020 4.320 4.340 0.000 0.000 0.277 49 R C 0.616 176.634 176.300 -0.470 0.000 1.039 49 R CA 0.292 55.870 56.100 -0.871 0.000 1.065 49 R CB 0.623 30.339 30.300 -0.973 0.000 0.964 49 R HN 0.389 nan 8.270 nan 0.000 0.428 50 Q N 1.579 121.060 119.800 -0.531 0.000 2.402 50 Q HA 0.220 4.560 4.340 0.000 0.000 0.231 50 Q C 0.476 176.298 176.000 -0.296 0.000 0.888 50 Q CA 0.845 56.462 55.803 -0.310 0.000 0.938 50 Q CB 1.588 30.176 28.738 -0.250 0.000 1.086 50 Q HN 0.890 nan 8.270 nan 0.000 0.543 51 G N -0.570 107.990 108.800 -0.400 0.000 2.578 51 G HA2 0.175 4.135 3.960 0.000 0.000 0.302 51 G HA3 0.175 4.135 3.960 0.000 0.000 0.302 51 G C -1.250 173.419 174.900 -0.385 0.000 1.243 51 G CA -0.584 44.331 45.100 -0.308 0.000 0.843 51 G HN -0.143 nan 8.290 nan 0.000 0.486 52 T N 1.281 115.661 114.554 -0.290 0.000 2.750 52 T HA 0.427 4.777 4.350 0.000 0.000 0.286 52 T C 1.431 175.943 174.700 -0.314 0.000 0.911 52 T CA 1.728 63.645 62.100 -0.306 0.000 1.130 52 T CB 0.200 68.938 68.868 -0.216 0.000 0.873 52 T HN 2.161 nan 8.240 nan 0.000 0.536 53 G N 3.805 112.379 108.800 -0.377 0.000 2.184 53 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 53 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 53 G C 0.158 174.875 174.900 -0.306 0.000 0.975 53 G CA -0.293 44.672 45.100 -0.224 0.000 0.642 53 G HN 0.697 nan 8.290 nan 0.000 0.536 54 I N -0.337 119.883 120.570 -0.583 0.000 2.377 54 I HA 0.622 4.792 4.170 0.000 0.000 0.293 54 I C -0.084 175.478 176.117 -0.925 0.000 0.987 54 I CA -0.953 60.018 61.300 -0.548 0.000 1.185 54 I CB 1.000 38.780 38.000 -0.366 0.000 1.341 54 I HN 0.103 nan 8.210 nan 0.000 0.455 55 W N 4.562 125.514 121.300 -0.580 0.000 2.864 55 W HA 0.676 5.336 4.660 -0.000 0.000 0.343 55 W C -0.463 175.741 176.519 -0.526 0.000 1.109 55 W CA -0.496 56.466 57.345 -0.639 0.000 1.192 55 W CB 1.378 30.230 29.460 -1.013 0.000 1.426 55 W HN 0.309 nan 8.180 nan 0.000 0.529 56 Q N 1.218 121.041 119.800 0.038 0.000 2.353 56 Q HA 0.476 4.816 4.340 0.000 0.000 0.275 56 Q C -1.538 174.623 176.000 0.268 0.000 1.029 56 Q CA -0.714 55.174 55.803 0.142 0.000 0.848 56 Q CB 2.429 31.193 28.738 0.044 0.000 1.390 56 Q HN 0.707 nan 8.270 nan 0.000 0.401 57 C N 2.718 122.217 119.300 0.331 0.000 2.325 57 C HA 0.396 4.856 4.460 0.000 0.000 0.347 57 C C 1.671 176.803 174.990 0.237 0.000 1.263 57 C CA 0.274 59.481 59.018 0.316 0.000 1.806 57 C CB -0.299 27.660 27.740 0.364 0.000 2.405 57 C HN 0.933 nan 8.230 nan 0.000 0.537 58 S N 4.210 120.037 115.700 0.211 0.000 2.515 58 S HA -0.144 4.326 4.470 0.000 0.000 0.231 58 S C 1.248 175.971 174.600 0.206 0.000 0.987 58 S CA 0.776 59.078 58.200 0.169 0.000 0.936 58 S CB -0.392 62.893 63.200 0.141 0.000 0.766 58 S HN 0.950 nan 8.310 nan 0.000 0.528 59 Y N 2.383 122.738 120.300 0.091 0.000 2.197 59 Y HA 0.047 4.597 4.550 -0.000 0.000 0.281 59 Y C 2.659 178.602 175.900 0.072 0.000 1.099 59 Y CA 0.886 59.029 58.100 0.071 0.000 1.092 59 Y CB -0.853 37.645 38.460 0.064 0.000 1.028 59 Y HN 0.467 nan 8.280 nan 0.000 0.489 60 C N -0.074 119.247 119.300 0.034 0.000 2.626 60 C HA 0.250 4.710 4.460 0.000 0.000 0.266 60 C C 0.565 175.586 174.990 0.052 0.000 1.317 60 C CA 0.159 59.133 59.018 -0.074 0.000 1.716 60 C CB -0.952 26.786 27.740 -0.003 0.000 1.819 60 C HN 0.688 nan 8.230 nan 0.000 0.578 61 D N -2.187 118.286 120.400 0.121 0.000 3.028 61 D HA -0.211 4.429 4.640 0.000 0.000 0.207 61 D C -0.078 176.352 176.300 0.216 0.000 1.100 61 D CA 1.338 55.419 54.000 0.135 0.000 0.995 61 D CB -1.879 38.965 40.800 0.074 0.000 1.108 61 D HN 0.725 nan 8.370 nan 0.000 0.421 62 Y N 1.776 122.149 120.300 0.123 0.000 2.811 62 Y HA 0.138 4.688 4.550 0.000 0.000 0.334 62 Y C 0.674 176.733 175.900 0.264 0.000 1.247 62 Y CA 0.448 58.649 58.100 0.169 0.000 1.526 62 Y CB 0.438 38.995 38.460 0.161 0.000 1.284 62 Y HN -0.128 nan 8.280 nan 0.000 0.586 63 K N 7.112 127.416 120.400 -0.161 0.000 2.345 63 K HA 0.549 4.869 4.320 0.000 0.000 0.255 63 K C -1.692 174.730 176.600 -0.297 0.000 0.934 63 K CA -0.604 55.592 56.287 -0.152 0.000 0.801 63 K CB 1.025 33.474 32.500 -0.085 0.000 1.137 63 K HN 0.597 nan 8.250 nan 0.000 0.424 64 F N -1.076 118.670 119.950 -0.340 0.000 2.741 64 F HA 0.410 4.937 4.527 0.000 0.000 0.313 64 F C -0.704 175.089 175.800 -0.012 0.000 1.153 64 F CA -1.139 56.700 58.000 -0.268 0.000 0.931 64 F CB 0.947 39.696 39.000 -0.419 0.000 1.335 64 F HN 0.366 nan 8.300 nan 0.000 0.460 65 T N -0.418 114.186 114.554 0.084 0.000 2.889 65 T HA 0.792 5.142 4.350 0.000 0.000 0.291 65 T C -0.119 174.692 174.700 0.185 0.000 0.995 65 T CA 0.176 62.319 62.100 0.073 0.000 1.092 65 T CB 1.036 69.948 68.868 0.075 0.000 0.954 65 T HN 1.463 nan 8.240 nan 0.000 0.506 66 G N 0.628 109.557 108.800 0.216 0.000 2.721 66 G HA2 0.684 4.644 3.960 0.000 0.000 0.296 66 G HA3 0.684 4.644 3.960 0.000 0.000 0.296 66 G C 0.051 175.080 174.900 0.216 0.000 1.383 66 G CA -0.560 44.631 45.100 0.151 0.000 0.788 66 G HN 0.956 nan 8.290 nan 0.000 0.500 67 G N -0.548 108.325 108.800 0.122 0.000 2.771 67 G HA2 0.346 4.306 3.960 0.000 0.000 0.242 67 G HA3 0.346 4.306 3.960 0.000 0.000 0.242 67 G C 1.246 176.244 174.900 0.164 0.000 1.233 67 G CA 0.703 45.874 45.100 0.119 0.000 0.858 67 G HN 0.719 nan 8.290 nan 0.000 0.591 68 S N -0.283 115.383 115.700 -0.056 0.000 2.383 68 S HA -0.108 4.362 4.470 0.000 0.000 0.229 68 S C 1.341 175.637 174.600 -0.507 0.000 1.030 68 S CA 1.697 59.641 58.200 -0.427 0.000 1.002 68 S CB -0.271 62.435 63.200 -0.823 0.000 0.829 68 S HN 0.647 nan 8.310 nan 0.000 0.467 69 Y N 0.009 120.449 120.300 0.234 0.000 2.527 69 Y HA 0.446 4.996 4.550 -0.000 0.000 0.247 69 Y C 0.200 176.337 175.900 0.395 0.000 1.138 69 Y CA -0.544 57.731 58.100 0.292 0.000 1.228 69 Y CB 0.463 39.015 38.460 0.153 0.000 1.252 69 Y HN -0.091 nan 8.280 nan 0.000 0.531 70 K N 1.622 122.241 120.400 0.365 0.000 2.371 70 K HA 0.296 4.616 4.320 0.000 0.000 0.251 70 K C -2.277 174.021 176.600 -0.503 0.000 0.934 70 K CA -2.047 54.196 56.287 -0.074 0.000 0.798 70 K CB 2.361 34.843 32.500 -0.031 0.000 1.204 70 K HN -0.301 nan 8.250 nan 0.000 0.427 71 P HA -0.091 nan 4.420 nan 0.000 0.225 71 P C -0.659 176.337 177.300 -0.507 0.000 1.156 71 P CA 1.044 63.210 63.100 -1.558 0.000 0.787 71 P CB 0.571 31.377 31.700 -1.490 0.000 0.802 72 E N -0.332 119.674 120.200 -0.322 0.000 2.272 72 E HA 0.347 4.697 4.350 0.000 0.000 0.269 72 E C -0.382 176.176 176.600 -0.070 0.000 0.877 72 E CA -0.607 55.719 56.400 -0.124 0.000 0.755 72 E CB 2.057 31.701 29.700 -0.092 0.000 1.192 72 E HN -0.053 nan 8.360 nan 0.000 0.422 73 T N -0.643 113.898 114.554 -0.021 0.000 2.918 73 T HA 0.352 4.702 4.350 0.000 0.000 0.286 73 T C -2.161 172.544 174.700 0.008 0.000 1.026 73 T CA -2.291 59.812 62.100 0.005 0.000 1.031 73 T CB 1.801 70.684 68.868 0.026 0.000 1.046 73 T HN 0.008 nan 8.240 nan 0.000 0.479 74 P HA -0.080 nan 4.420 nan 0.000 0.216 74 P C 1.782 179.089 177.300 0.012 0.000 1.154 74 P CA 1.635 64.742 63.100 0.012 0.000 0.865 74 P CB -0.326 31.384 31.700 0.016 0.000 0.789 75 G N -0.952 107.858 108.800 0.016 0.000 2.422 75 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 75 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 75 G C 1.759 176.668 174.900 0.014 0.000 1.140 75 G CA 0.847 45.956 45.100 0.016 0.000 0.775 75 G HN 0.378 nan 8.290 nan 0.000 0.545 76 G N 0.889 109.698 108.800 0.015 0.000 2.402 76 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 76 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 76 G C 1.792 176.698 174.900 0.009 0.000 1.162 76 G CA 1.000 46.109 45.100 0.016 0.000 0.777 76 G HN 0.476 nan 8.290 nan 0.000 0.539 77 K N -0.051 120.351 120.400 0.004 0.000 2.147 77 K HA -0.042 4.278 4.320 0.000 0.000 0.205 77 K C 2.658 179.258 176.600 0.001 0.000 1.049 77 K CA 1.401 57.687 56.287 -0.001 0.000 0.936 77 K CB -0.240 32.258 32.500 -0.004 0.000 0.722 77 K HN 0.182 nan 8.250 nan 0.000 0.446 78 T N 1.070 115.627 114.554 0.004 0.000 2.788 78 T HA -0.100 4.250 4.350 0.000 0.000 0.268 78 T C 1.993 176.696 174.700 0.005 0.000 1.044 78 T CA 1.112 63.215 62.100 0.005 0.000 1.139 78 T CB -0.159 68.713 68.868 0.007 0.000 0.867 78 T HN -0.042 nan 8.240 nan 0.000 0.454 79 V N 1.670 121.588 119.914 0.007 0.000 2.255 79 V HA -0.265 3.855 4.120 0.000 0.000 0.247 79 V C 2.534 178.631 176.094 0.005 0.000 1.051 79 V CA 1.788 64.093 62.300 0.008 0.000 1.018 79 V CB -0.685 31.145 31.823 0.012 0.000 0.641 79 V HN 0.403 nan 8.190 nan 0.000 0.445 80 R N -0.260 120.242 120.500 0.003 0.000 2.162 80 R HA -0.243 4.097 4.340 0.000 0.000 0.245 80 R C 2.366 178.665 176.300 -0.001 0.000 1.129 80 R CA 2.191 58.290 56.100 -0.001 0.000 0.940 80 R CB -0.551 29.746 30.300 -0.005 0.000 0.875 80 R HN 0.523 nan 8.270 nan 0.000 0.437 81 R N 0.946 121.445 120.500 -0.001 0.000 2.513 81 R HA -0.144 4.196 4.340 0.000 0.000 0.184 81 R C 1.452 177.752 176.300 -0.000 0.000 0.867 81 R CA 1.409 57.508 56.100 -0.001 0.000 0.885 81 R CB -1.092 29.208 30.300 -0.000 0.000 0.651 81 R HN 0.353 nan 8.270 nan 0.000 0.489 82 S N 0.000 115.701 115.700 0.001 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