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 3ccq_1_Z DATA FIRST_RESID 34 DATA SEQUENCE SSGRFGARYG 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 34 S HA 0.000 nan 4.470 nan 0.000 0.000 34 S C 0.000 174.486 174.600 -0.190 0.000 0.000 34 S CA 0.000 58.140 58.200 -0.100 0.000 0.000 34 S CB 0.000 63.153 63.200 -0.079 0.000 0.000 35 S N 1.564 117.167 115.700 -0.161 0.000 2.614 35 S HA 0.389 4.859 4.470 -0.000 0.000 0.230 35 S C 1.665 176.164 174.600 -0.168 0.000 0.952 35 S CA 0.304 58.347 58.200 -0.261 0.000 0.949 35 S CB 0.196 63.408 63.200 0.021 0.000 0.786 35 S HN 0.738 nan 8.310 nan 0.000 0.478 36 G N 2.750 111.473 108.800 -0.127 0.000 2.471 36 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 36 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 36 G C 1.428 176.293 174.900 -0.058 0.000 1.125 36 G CA 0.158 45.225 45.100 -0.054 0.000 0.775 36 G HN 0.627 nan 8.290 nan 0.000 0.548 37 R N -0.623 119.772 120.500 -0.174 0.000 2.316 37 R HA 0.206 4.546 4.340 -0.000 0.000 0.202 37 R C 1.357 177.685 176.300 0.047 0.000 1.029 37 R CA 0.470 56.493 56.100 -0.128 0.000 1.018 37 R CB -0.465 29.698 30.300 -0.227 0.000 0.888 37 R HN 0.425 nan 8.270 nan 0.000 0.471 38 F N 1.260 121.272 119.950 0.102 0.000 2.749 38 F HA 0.246 4.773 4.527 0.000 0.000 0.300 38 F C 1.744 177.605 175.800 0.102 0.000 1.103 38 F CA -0.139 57.983 58.000 0.204 0.000 1.342 38 F CB 0.485 39.666 39.000 0.300 0.000 1.098 38 F HN 0.328 nan 8.300 nan 0.000 0.586 39 G N 1.610 110.535 108.800 0.207 0.000 2.596 39 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.295 39 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.295 39 G C 0.765 175.710 174.900 0.074 0.000 1.240 39 G CA 0.109 45.269 45.100 0.099 0.000 0.985 39 G HN 0.455 nan 8.290 nan 0.000 0.555 40 A N 0.315 123.142 122.820 0.011 0.000 2.411 40 A HA 0.559 4.879 4.320 -0.000 0.000 0.251 40 A C 1.231 178.766 177.584 -0.083 0.000 1.317 40 A CA 0.763 52.791 52.037 -0.016 0.000 0.904 40 A CB -0.117 18.869 19.000 -0.023 0.000 0.993 40 A HN 0.566 nan 8.150 nan 0.000 0.504 41 R N -2.414 117.993 120.500 -0.155 0.000 2.674 41 R HA 0.566 4.906 4.340 -0.000 0.000 0.266 41 R C -0.109 175.947 176.300 -0.406 0.000 1.016 41 R CA -0.591 55.230 56.100 -0.466 0.000 1.062 41 R CB 0.380 30.104 30.300 -0.960 0.000 1.142 41 R HN 0.380 nan 8.270 nan 0.000 0.517 42 Y N -1.106 119.148 120.300 -0.077 0.000 3.707 42 Y HA -0.324 4.226 4.550 -0.000 0.000 0.395 42 Y C 0.810 176.670 175.900 -0.067 0.000 1.233 42 Y CA 0.985 59.015 58.100 -0.117 0.000 2.151 42 Y CB -1.643 36.662 38.460 -0.258 0.000 0.880 42 Y HN 1.052 nan 8.280 nan 0.000 0.464 43 G N -0.127 108.711 108.800 0.063 0.000 2.690 43 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 43 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 43 G C 0.109 175.049 174.900 0.067 0.000 1.277 43 G CA -0.162 44.967 45.100 0.048 0.000 0.799 43 G HN 0.345 nan 8.290 nan 0.000 0.613 44 R N 0.021 120.550 120.500 0.049 0.000 2.196 44 R HA -0.180 4.160 4.340 -0.000 0.000 0.227 44 R C 2.791 179.123 176.300 0.053 0.000 1.108 44 R CA 2.642 58.772 56.100 0.050 0.000 0.884 44 R CB -0.969 29.351 30.300 0.034 0.000 0.839 44 R HN 0.560 nan 8.270 nan 0.000 0.431 45 V N 0.737 120.673 119.914 0.037 0.000 2.250 45 V HA -0.350 3.770 4.120 -0.000 0.000 0.253 45 V C 2.416 178.529 176.094 0.031 0.000 1.065 45 V CA 2.340 64.658 62.300 0.030 0.000 1.039 45 V CB -0.636 31.199 31.823 0.020 0.000 0.647 45 V HN 0.416 nan 8.190 nan 0.000 0.446 46 S N 0.006 115.723 115.700 0.028 0.000 2.351 46 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 46 S C 1.973 176.599 174.600 0.043 0.000 1.035 46 S CA 2.166 60.368 58.200 0.004 0.000 1.031 46 S CB -0.429 62.751 63.200 -0.033 0.000 0.928 46 S HN 0.788 nan 8.310 nan 0.000 0.433 47 R N 1.334 121.901 120.500 0.112 0.000 2.236 47 R HA 0.133 4.473 4.340 -0.000 0.000 0.208 47 R C 2.226 178.617 176.300 0.151 0.000 1.036 47 R CA 0.875 57.119 56.100 0.240 0.000 1.001 47 R CB -0.269 30.267 30.300 0.394 0.000 0.896 47 R HN 0.268 nan 8.270 nan 0.000 0.464 48 R N 1.473 122.027 120.500 0.091 0.000 2.073 48 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 48 R C 1.948 178.274 176.300 0.042 0.000 1.120 48 R CA 1.142 57.277 56.100 0.059 0.000 0.967 48 R CB -0.013 30.313 30.300 0.044 0.000 0.862 48 R HN 0.222 nan 8.270 nan 0.000 0.436 49 R N -0.076 120.445 120.500 0.035 0.000 2.148 49 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 49 R C 2.195 178.495 176.300 -0.001 0.000 1.088 49 R CA 1.064 57.173 56.100 0.014 0.000 0.985 49 R CB 0.017 30.320 30.300 0.005 0.000 0.880 49 R HN 0.110 nan 8.270 nan 0.000 0.451 50 V N 0.708 120.638 119.914 0.028 0.000 2.453 50 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 50 V C 2.381 178.471 176.094 -0.006 0.000 1.048 50 V CA 1.869 64.179 62.300 0.018 0.000 1.049 50 V CB -0.523 31.396 31.823 0.159 0.000 0.672 50 V HN 0.358 nan 8.190 nan 0.000 0.457 51 A N -0.121 122.708 122.820 0.016 0.000 1.898 51 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 51 A C 2.180 179.764 177.584 -0.000 0.000 1.181 51 A CA 1.828 53.863 52.037 -0.003 0.000 0.620 51 A CB -0.416 18.590 19.000 0.009 0.000 0.819 51 A HN 0.614 nan 8.150 nan 0.000 0.442 52 E N -0.294 119.910 120.200 0.007 0.000 2.047 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 52 E C 1.920 178.529 176.600 0.016 0.000 0.987 52 E CA 1.272 57.681 56.400 0.014 0.000 0.799 52 E CB -0.307 29.403 29.700 0.017 0.000 0.752 52 E HN 0.679 nan 8.360 nan 0.000 0.449 53 I N 1.381 121.946 120.570 -0.008 0.000 2.226 53 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 53 I C 2.196 178.315 176.117 0.003 0.000 1.100 53 I CA 1.262 62.549 61.300 -0.021 0.000 1.374 53 I CB -0.220 37.694 38.000 -0.143 0.000 1.057 53 I HN 0.102 nan 8.210 nan 0.000 0.413 54 E N -0.170 120.018 120.200 -0.020 0.000 2.216 54 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 54 E C 2.231 178.855 176.600 0.042 0.000 0.988 54 E CA 0.986 57.389 56.400 0.005 0.000 0.834 54 E CB -0.009 29.671 29.700 -0.034 0.000 0.772 54 E HN 0.320 nan 8.360 nan 0.000 0.479 55 S N 1.140 116.860 115.700 0.032 0.000 2.355 55 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 55 S C 2.024 176.666 174.600 0.069 0.000 1.031 55 S CA 1.445 59.667 58.200 0.036 0.000 0.993 55 S CB -0.029 63.185 63.200 0.023 0.000 0.859 55 S HN 0.282 nan 8.310 nan 0.000 0.453 56 E N 0.073 120.329 120.200 0.093 0.000 2.150 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 56 E C 2.125 178.884 176.600 0.265 0.000 0.985 56 E CA 1.107 57.594 56.400 0.146 0.000 0.814 56 E CB -0.242 29.535 29.700 0.129 0.000 0.752 56 E HN 0.675 nan 8.360 nan 0.000 0.466 57 M N 0.630 120.386 119.600 0.261 0.000 2.117 57 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 57 M C 1.004 177.572 176.300 0.447 0.000 1.065 57 M CA 1.534 57.075 55.300 0.401 0.000 1.114 57 M CB 0.088 32.873 32.600 0.308 0.000 1.361 57 M HN -0.007 nan 8.290 nan 0.000 0.408 58 N N 1.083 119.922 118.700 0.233 0.000 2.515 58 N HA 0.019 4.759 4.740 -0.000 0.000 0.185 58 N C -0.242 175.293 175.510 0.042 0.000 1.109 58 N CA 0.359 53.497 53.050 0.146 0.000 0.903 58 N CB -0.225 38.304 38.487 0.071 0.000 0.969 58 N HN 0.566 nan 8.380 nan 0.000 0.450 59 E N 0.862 121.036 120.200 -0.043 0.000 2.425 59 E HA -0.009 4.341 4.350 -0.000 0.000 0.258 59 E C -0.498 175.759 176.600 -0.571 0.000 1.151 59 E CA 0.091 56.331 56.400 -0.267 0.000 0.958 59 E CB 0.509 30.061 29.700 -0.247 0.000 0.968 59 E HN 0.082 nan 8.360 nan 0.000 0.451 60 D N 1.654 121.838 120.400 -0.360 0.000 2.343 60 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 60 D C -0.453 175.641 176.300 -0.343 0.000 1.187 60 D CA 0.297 54.144 54.000 -0.256 0.000 0.875 60 D CB 0.407 41.144 40.800 -0.105 0.000 1.136 60 D HN 0.273 nan 8.370 nan 0.000 0.469 61 H N 0.355 119.460 119.070 0.058 0.000 2.472 61 H HA 0.449 5.005 4.556 0.000 0.000 0.338 61 H C -0.099 175.256 175.328 0.045 0.000 1.133 61 H CA -0.841 55.225 56.048 0.031 0.000 1.216 61 H CB 1.570 31.333 29.762 0.001 0.000 1.497 61 H HN 0.334 nan 8.280 nan 0.000 0.500 62 A N 2.197 125.098 122.820 0.135 0.000 2.444 62 A HA 0.139 4.459 4.320 -0.000 0.000 0.273 62 A C 0.751 178.384 177.584 0.082 0.000 1.136 62 A CA -0.367 51.716 52.037 0.075 0.000 0.799 62 A CB -0.484 18.535 19.000 0.033 0.000 1.081 62 A HN 0.824 nan 8.150 nan 0.000 0.509 63 C N 5.455 124.810 119.300 0.091 0.000 2.648 63 C HA 0.368 4.828 4.460 -0.000 0.000 0.419 63 C C -0.800 174.176 174.990 -0.024 0.000 1.352 63 C CA -1.206 57.865 59.018 0.088 0.000 1.816 63 C CB -0.031 27.803 27.740 0.156 0.000 2.598 63 C HN 0.778 nan 8.230 nan 0.000 0.598 64 P HA -0.054 nan 4.420 nan 0.000 0.217 64 P C 1.219 178.366 177.300 -0.253 0.000 1.151 64 P CA 1.222 64.202 63.100 -0.200 0.000 0.828 64 P CB 0.077 31.603 31.700 -0.291 0.000 0.788 65 N N -0.624 117.872 118.700 -0.341 0.000 2.047 65 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 65 N C 1.292 176.713 175.510 -0.149 0.000 1.055 65 N CA 1.451 54.266 53.050 -0.390 0.000 0.847 65 N CB -0.895 37.337 38.487 -0.424 0.000 1.038 65 N HN 0.222 nan 8.380 nan 0.000 0.427 66 C N -3.062 116.223 119.300 -0.025 0.000 1.519 66 C HA 0.796 5.256 4.460 -0.000 0.000 0.102 66 C C 1.717 176.711 174.990 0.006 0.000 2.907 66 C CA 0.258 59.303 59.018 0.045 0.000 1.855 66 C CB 0.271 28.136 27.740 0.209 0.000 2.468 66 C HN 0.376 nan 8.230 nan 0.000 0.256 67 G N -0.522 108.284 108.800 0.009 0.000 4.162 67 G HA2 0.344 4.304 3.960 -0.000 0.000 0.252 67 G HA3 0.344 4.304 3.960 -0.000 0.000 0.252 67 G C -0.314 174.571 174.900 -0.024 0.000 1.064 67 G CA 0.036 45.127 45.100 -0.015 0.000 0.850 67 G HN 0.645 nan 8.290 nan 0.000 0.454 68 E N 1.467 121.645 120.200 -0.037 0.000 2.373 68 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 68 E C -0.375 176.228 176.600 0.004 0.000 1.032 68 E CA -0.136 56.221 56.400 -0.073 0.000 0.889 68 E CB 0.809 30.383 29.700 -0.210 0.000 0.984 68 E HN 0.014 nan 8.360 nan 0.000 0.425 69 D N 3.620 124.015 120.400 -0.009 0.000 2.801 69 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 69 D C 0.030 176.356 176.300 0.043 0.000 1.128 69 D CA 0.244 54.256 54.000 0.020 0.000 1.003 69 D CB 0.107 40.898 40.800 -0.015 0.000 1.110 69 D HN 0.211 nan 8.370 nan 0.000 0.477 70 R N 0.054 120.615 120.500 0.101 0.000 2.659 70 R HA 0.190 4.530 4.340 -0.000 0.000 0.418 70 R C -0.316 176.113 176.300 0.216 0.000 1.076 70 R CA -0.270 55.912 56.100 0.138 0.000 1.093 70 R CB 1.244 31.634 30.300 0.149 0.000 1.400 70 R HN -0.028 nan 8.270 nan 0.000 0.583 71 V N 1.866 121.944 119.914 0.273 0.000 2.432 71 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 71 V C -0.051 176.318 176.094 0.459 0.000 1.043 71 V CA -0.243 62.295 62.300 0.396 0.000 0.925 71 V CB 1.467 33.571 31.823 0.468 0.000 0.985 71 V HN 0.147 nan 8.190 nan 0.000 0.466 72 D N 3.180 123.825 120.400 0.408 0.000 2.527 72 D HA 0.383 5.023 4.640 -0.000 0.000 0.233 72 D C -0.237 176.193 176.300 0.217 0.000 1.063 72 D CA -0.754 53.451 54.000 0.341 0.000 0.880 72 D CB 2.204 43.103 40.800 0.165 0.000 1.457 72 D HN 0.373 nan 8.370 nan 0.000 0.475 73 R N 0.584 121.045 120.500 -0.065 0.000 2.641 73 R HA 0.064 4.404 4.340 -0.000 0.000 0.269 73 R C 0.480 176.528 176.300 -0.420 0.000 1.074 73 R CA 0.075 55.734 56.100 -0.735 0.000 1.133 73 R CB 0.657 30.506 30.300 -0.752 0.000 1.029 73 R HN 0.314 nan 8.270 nan 0.000 0.488 74 Q N 0.863 120.359 119.800 -0.506 0.000 2.369 74 Q HA 0.276 4.616 4.340 -0.000 0.000 0.254 74 Q C 0.291 176.133 176.000 -0.264 0.000 0.858 74 Q CA 0.712 56.340 55.803 -0.292 0.000 0.961 74 Q CB 1.862 30.455 28.738 -0.241 0.000 1.119 74 Q HN 0.879 nan 8.270 nan 0.000 0.538 75 G N -0.428 108.161 108.800 -0.351 0.000 2.428 75 G HA2 0.178 4.138 3.960 -0.000 0.000 0.305 75 G HA3 0.178 4.138 3.960 -0.000 0.000 0.305 75 G C -1.288 173.433 174.900 -0.299 0.000 1.260 75 G CA -0.606 44.343 45.100 -0.252 0.000 0.853 75 G HN -0.161 nan 8.290 nan 0.000 0.480 76 T N 1.327 115.758 114.554 -0.206 0.000 2.775 76 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 76 T C 1.438 175.997 174.700 -0.235 0.000 0.908 76 T CA 1.751 63.729 62.100 -0.203 0.000 1.123 76 T CB 0.175 68.964 68.868 -0.131 0.000 0.879 76 T HN 2.220 nan 8.240 nan 0.000 0.547 77 G N 3.672 112.298 108.800 -0.289 0.000 2.176 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 77 G C 0.141 174.886 174.900 -0.259 0.000 0.979 77 G CA -0.368 44.624 45.100 -0.181 0.000 0.641 77 G HN 0.692 nan 8.290 nan 0.000 0.530 78 I N -0.381 119.876 120.570 -0.522 0.000 2.392 78 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 78 I C 0.009 175.546 176.117 -0.967 0.000 0.985 78 I CA -0.971 60.014 61.300 -0.526 0.000 1.221 78 I CB 0.999 38.793 38.000 -0.342 0.000 1.366 78 I HN 0.099 nan 8.210 nan 0.000 0.467 79 W N 3.997 124.974 121.300 -0.539 0.000 2.962 79 W HA 0.673 5.333 4.660 -0.000 0.000 0.341 79 W C -0.584 175.657 176.519 -0.463 0.000 1.155 79 W CA -0.504 56.480 57.345 -0.601 0.000 1.165 79 W CB 1.430 30.261 29.460 -1.048 0.000 1.435 79 W HN 0.310 nan 8.180 nan 0.000 0.546 80 Q N 1.335 121.188 119.800 0.088 0.000 2.352 80 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 80 Q C -1.521 174.652 176.000 0.290 0.000 1.006 80 Q CA -0.658 55.254 55.803 0.183 0.000 0.880 80 Q CB 2.127 30.907 28.738 0.071 0.000 1.392 80 Q HN 0.716 nan 8.270 nan 0.000 0.401 81 C N 3.187 122.699 119.300 0.353 0.000 2.394 81 C HA 0.369 4.829 4.460 -0.000 0.000 0.362 81 C C 1.755 176.887 174.990 0.237 0.000 1.268 81 C CA 0.415 59.626 59.018 0.322 0.000 1.828 81 C CB -0.354 27.599 27.740 0.357 0.000 2.442 81 C HN 0.960 nan 8.230 nan 0.000 0.549 82 S N 4.539 120.366 115.700 0.212 0.000 2.423 82 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 82 S C 1.450 176.164 174.600 0.190 0.000 1.014 82 S CA 1.122 59.422 58.200 0.167 0.000 0.965 82 S CB -0.531 62.755 63.200 0.143 0.000 0.785 82 S HN 0.959 nan 8.310 nan 0.000 0.495 83 Y N 2.635 122.989 120.300 0.090 0.000 2.117 83 Y HA -0.096 4.454 4.550 -0.000 0.000 0.277 83 Y C 2.808 178.751 175.900 0.071 0.000 1.104 83 Y CA 1.208 59.350 58.100 0.070 0.000 1.089 83 Y CB -1.033 37.465 38.460 0.063 0.000 0.999 83 Y HN 0.514 nan 8.280 nan 0.000 0.480 84 C N -0.488 118.786 119.300 -0.044 0.000 2.696 84 C HA 0.273 4.733 4.460 -0.000 0.000 0.264 84 C C 0.394 175.398 174.990 0.022 0.000 1.288 84 C CA 0.209 59.147 59.018 -0.133 0.000 1.717 84 C CB -0.859 26.852 27.740 -0.048 0.000 1.893 84 C HN 0.674 nan 8.230 nan 0.000 0.577 85 D N -1.785 118.679 120.400 0.105 0.000 3.068 85 D HA -0.205 4.435 4.640 -0.000 0.000 0.218 85 D C -0.344 176.086 176.300 0.217 0.000 1.145 85 D CA 1.161 55.239 54.000 0.131 0.000 0.896 85 D CB -2.070 38.771 40.800 0.069 0.000 1.105 85 D HN 0.751 nan 8.370 nan 0.000 0.423 86 Y N 1.969 122.346 120.300 0.128 0.000 2.637 86 Y HA 0.234 4.784 4.550 0.000 0.000 0.350 86 Y C 0.617 176.714 175.900 0.328 0.000 1.069 86 Y CA -0.202 58.001 58.100 0.172 0.000 1.397 86 Y CB 0.246 38.774 38.460 0.113 0.000 1.163 86 Y HN -0.139 nan 8.280 nan 0.000 0.527 87 K N 8.011 128.416 120.400 0.009 0.000 2.262 87 K HA 0.402 4.722 4.320 -0.000 0.000 0.282 87 K C -1.406 175.093 176.600 -0.169 0.000 1.066 87 K CA -0.366 55.895 56.287 -0.043 0.000 0.901 87 K CB 0.234 32.718 32.500 -0.027 0.000 1.089 87 K HN 0.605 nan 8.250 nan 0.000 0.476 88 F N -0.302 119.443 119.950 -0.341 0.000 2.643 88 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 88 F C -0.438 175.344 175.800 -0.029 0.000 1.096 88 F CA -1.208 56.612 58.000 -0.300 0.000 0.953 88 F CB 1.014 39.701 39.000 -0.521 0.000 1.345 88 F HN 0.340 nan 8.300 nan 0.000 0.468 89 T N -0.606 113.973 114.554 0.042 0.000 2.889 89 T HA 0.793 5.143 4.350 -0.000 0.000 0.291 89 T C -0.098 174.677 174.700 0.125 0.000 0.995 89 T CA 0.137 62.257 62.100 0.034 0.000 1.092 89 T CB 1.102 69.996 68.868 0.044 0.000 0.954 89 T HN 1.335 nan 8.240 nan 0.000 0.506 90 G N 0.785 109.684 108.800 0.165 0.000 2.815 90 G HA2 0.697 4.657 3.960 -0.000 0.000 0.305 90 G HA3 0.697 4.657 3.960 -0.000 0.000 0.305 90 G C 0.097 175.082 174.900 0.143 0.000 1.277 90 G CA -0.522 44.637 45.100 0.098 0.000 0.795 90 G HN 0.969 nan 8.290 nan 0.000 0.528 91 G N -0.786 108.049 108.800 0.059 0.000 2.750 91 G HA2 0.347 4.307 3.960 -0.000 0.000 0.250 91 G HA3 0.347 4.307 3.960 -0.000 0.000 0.250 91 G C 1.240 176.216 174.900 0.127 0.000 1.230 91 G CA 0.866 46.000 45.100 0.057 0.000 0.883 91 G HN 0.888 nan 8.290 nan 0.000 0.573 92 S N -0.876 114.762 115.700 -0.103 0.000 2.387 92 S HA -0.016 4.454 4.470 -0.000 0.000 0.226 92 S C 1.518 175.853 174.600 -0.442 0.000 1.026 92 S CA 1.315 59.275 58.200 -0.399 0.000 0.972 92 S CB -0.210 62.538 63.200 -0.752 0.000 0.814 92 S HN 0.601 nan 8.310 nan 0.000 0.477 93 Y N 0.018 120.450 120.300 0.220 0.000 2.452 93 Y HA 0.416 4.966 4.550 -0.000 0.000 0.262 93 Y C 0.454 176.589 175.900 0.392 0.000 1.089 93 Y CA -0.698 57.558 58.100 0.259 0.000 1.262 93 Y CB 0.591 39.133 38.460 0.136 0.000 1.236 93 Y HN -0.038 nan 8.280 nan 0.000 0.512 94 K N 1.733 122.311 120.400 0.298 0.000 2.208 94 K HA 0.275 4.595 4.320 -0.000 0.000 0.247 94 K C -2.268 174.017 176.600 -0.525 0.000 0.953 94 K CA -2.090 54.132 56.287 -0.109 0.000 0.837 94 K CB 1.597 34.043 32.500 -0.090 0.000 1.131 94 K HN -0.285 nan 8.250 nan 0.000 0.431 95 P HA -0.070 nan 4.420 nan 0.000 0.231 95 P C -0.725 176.244 177.300 -0.553 0.000 1.168 95 P CA 0.952 63.110 63.100 -1.569 0.000 0.779 95 P CB 0.511 31.278 31.700 -1.554 0.000 0.844 96 E N -0.125 119.864 120.200 -0.352 0.000 2.260 96 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 96 E C -0.368 176.177 176.600 -0.092 0.000 0.887 96 E CA -0.494 55.815 56.400 -0.152 0.000 0.777 96 E CB 1.943 31.576 29.700 -0.112 0.000 1.205 96 E HN -0.046 nan 8.360 nan 0.000 0.414 97 T N -0.322 114.203 114.554 -0.048 0.000 2.928 97 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 97 T C -2.025 172.668 174.700 -0.012 0.000 1.008 97 T CA -2.081 60.007 62.100 -0.020 0.000 1.057 97 T CB 1.683 70.546 68.868 -0.008 0.000 1.018 97 T HN 0.030 nan 8.240 nan 0.000 0.493 98 P HA 0.000 nan 4.420 nan 0.000 0.217 98 P C 1.742 179.042 177.300 0.001 0.000 1.148 98 P CA 1.187 64.287 63.100 0.000 0.000 0.828 98 P CB -0.284 31.420 31.700 0.006 0.000 0.783 99 G N -0.608 108.193 108.800 0.002 0.000 2.403 99 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 99 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 99 G C 1.747 176.649 174.900 0.003 0.000 1.154 99 G CA 0.778 45.880 45.100 0.003 0.000 0.784 99 G HN 0.357 nan 8.290 nan 0.000 0.538 100 G N 0.722 109.522 108.800 0.001 0.000 2.408 100 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 100 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 100 G C 1.711 176.612 174.900 0.002 0.000 1.150 100 G CA 0.747 45.849 45.100 0.004 0.000 0.776 100 G HN 0.464 nan 8.290 nan 0.000 0.542 101 K N 0.158 120.556 120.400 -0.003 0.000 2.442 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.198 101 K C 2.358 178.957 176.600 -0.002 0.000 1.042 101 K CA 1.103 57.387 56.287 -0.005 0.000 0.958 101 K CB 0.032 32.527 32.500 -0.008 0.000 0.766 101 K HN 0.221 nan 8.250 nan 0.000 0.474 102 T N 0.432 114.986 114.554 -0.000 0.000 2.894 102 T HA -0.051 4.299 4.350 -0.000 0.000 0.258 102 T C 2.004 176.705 174.700 0.002 0.000 1.043 102 T CA 0.602 62.702 62.100 0.001 0.000 1.141 102 T CB -0.057 68.812 68.868 0.002 0.000 0.873 102 T HN -0.087 nan 8.240 nan 0.000 0.449 103 V N 2.276 122.192 119.914 0.003 0.000 2.250 103 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 103 V C 2.583 178.679 176.094 0.003 0.000 1.065 103 V CA 1.953 64.256 62.300 0.005 0.000 1.039 103 V CB -0.720 31.108 31.823 0.008 0.000 0.647 103 V HN 0.418 nan 8.190 nan 0.000 0.446 104 R N -0.067 120.434 120.500 0.002 0.000 2.082 104 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 104 R C 2.478 178.777 176.300 -0.002 0.000 1.136 104 R CA 1.847 57.947 56.100 -0.001 0.000 0.935 104 R CB -0.521 29.776 30.300 -0.004 0.000 0.842 104 R HN 0.456 nan 8.270 nan 0.000 0.430 105 R N 0.775 121.273 120.500 -0.002 0.000 2.226 105 R HA -0.099 4.241 4.340 -0.000 0.000 0.246 105 R C 0.764 177.064 176.300 -0.001 0.000 1.161 105 R CA 1.348 57.447 56.100 -0.002 0.000 0.997 105 R CB -0.259 30.040 30.300 -0.002 0.000 0.870 105 R HN 0.300 nan 8.270 nan 0.000 0.465 106 S N 0.000 115.700 115.700 -0.000 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.200 58.200 0.000 0.000 1.107 106 S CB 0.000 63.201 63.200 0.001 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517