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 3ccv_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 0.000 174.538 174.600 -0.103 0.000 0.000 34 S CA 0.000 58.171 58.200 -0.049 0.000 0.000 34 S CB 0.000 63.177 63.200 -0.038 0.000 0.000 35 S N 1.548 117.199 115.700 -0.083 0.000 2.561 35 S HA 0.415 4.885 4.470 -0.000 0.000 0.245 35 S C 1.616 176.153 174.600 -0.105 0.000 1.001 35 S CA 0.132 58.234 58.200 -0.163 0.000 1.002 35 S CB 0.270 63.514 63.200 0.072 0.000 0.805 35 S HN 0.727 nan 8.310 nan 0.000 0.458 36 G N 2.772 111.521 108.800 -0.085 0.000 2.498 36 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 36 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 36 G C 1.536 176.413 174.900 -0.038 0.000 1.119 36 G CA 0.300 45.379 45.100 -0.034 0.000 0.766 36 G HN 0.630 nan 8.290 nan 0.000 0.552 37 R N -0.633 119.783 120.500 -0.139 0.000 2.148 37 R HA 0.134 4.474 4.340 -0.000 0.000 0.223 37 R C 1.778 178.121 176.300 0.071 0.000 1.088 37 R CA 0.734 56.771 56.100 -0.105 0.000 0.985 37 R CB -0.645 29.517 30.300 -0.231 0.000 0.880 37 R HN 0.404 nan 8.270 nan 0.000 0.451 38 F N 1.892 121.907 119.950 0.108 0.000 2.748 38 F HA 0.138 4.665 4.527 0.000 0.000 0.299 38 F C 1.850 177.676 175.800 0.045 0.000 1.154 38 F CA 0.007 58.124 58.000 0.195 0.000 1.446 38 F CB 0.064 39.255 39.000 0.318 0.000 1.112 38 F HN 0.377 nan 8.300 nan 0.000 0.584 39 G N 1.379 110.286 108.800 0.178 0.000 2.596 39 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.295 39 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.295 39 G C 0.764 175.687 174.900 0.039 0.000 1.240 39 G CA 0.134 45.275 45.100 0.069 0.000 0.985 39 G HN 0.473 nan 8.290 nan 0.000 0.555 40 A N 0.211 123.017 122.820 -0.022 0.000 2.462 40 A HA 0.557 4.877 4.320 -0.000 0.000 0.261 40 A C 1.275 178.791 177.584 -0.114 0.000 1.323 40 A CA 0.722 52.734 52.037 -0.041 0.000 0.913 40 A CB -0.079 18.899 19.000 -0.037 0.000 1.028 40 A HN 0.552 nan 8.150 nan 0.000 0.511 41 R N -2.312 118.054 120.500 -0.222 0.000 2.607 41 R HA 0.538 4.878 4.340 -0.000 0.000 0.261 41 R C 0.006 176.021 176.300 -0.475 0.000 1.051 41 R CA -0.451 55.329 56.100 -0.533 0.000 1.110 41 R CB 0.269 29.899 30.300 -1.117 0.000 1.158 41 R HN 0.419 nan 8.270 nan 0.000 0.543 42 Y N -1.247 119.002 120.300 -0.084 0.000 3.694 42 Y HA -0.348 4.202 4.550 -0.000 0.000 0.400 42 Y C 0.863 176.716 175.900 -0.078 0.000 1.200 42 Y CA 0.938 58.962 58.100 -0.127 0.000 2.245 42 Y CB -1.643 36.654 38.460 -0.272 0.000 0.883 42 Y HN 1.017 nan 8.280 nan 0.000 0.478 43 G N -0.127 108.707 108.800 0.056 0.000 2.690 43 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 43 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 43 G C 0.093 175.026 174.900 0.056 0.000 1.277 43 G CA -0.152 44.972 45.100 0.040 0.000 0.799 43 G HN 0.360 nan 8.290 nan 0.000 0.613 44 R N -0.024 120.501 120.500 0.041 0.000 2.264 44 R HA -0.183 4.157 4.340 -0.000 0.000 0.223 44 R C 2.764 179.091 176.300 0.044 0.000 1.090 44 R CA 2.632 58.757 56.100 0.042 0.000 0.857 44 R CB -1.047 29.270 30.300 0.028 0.000 0.835 44 R HN 0.576 nan 8.270 nan 0.000 0.428 45 V N 0.815 120.746 119.914 0.029 0.000 2.252 45 V HA -0.354 3.766 4.120 -0.000 0.000 0.255 45 V C 2.433 178.538 176.094 0.019 0.000 1.071 45 V CA 2.336 64.648 62.300 0.021 0.000 1.050 45 V CB -0.620 31.210 31.823 0.011 0.000 0.654 45 V HN 0.431 nan 8.190 nan 0.000 0.448 46 S N 0.017 115.725 115.700 0.013 0.000 2.354 46 S HA -0.255 4.215 4.470 -0.000 0.000 0.219 46 S C 1.933 176.544 174.600 0.017 0.000 1.035 46 S CA 2.168 60.358 58.200 -0.017 0.000 1.037 46 S CB -0.432 62.739 63.200 -0.049 0.000 0.956 46 S HN 0.799 nan 8.310 nan 0.000 0.428 47 R N 1.307 121.860 120.500 0.089 0.000 2.276 47 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 47 R C 2.157 178.557 176.300 0.167 0.000 1.017 47 R CA 0.738 56.982 56.100 0.239 0.000 1.010 47 R CB -0.193 30.350 30.300 0.405 0.000 0.900 47 R HN 0.275 nan 8.270 nan 0.000 0.469 48 R N 1.438 121.995 120.500 0.094 0.000 2.062 48 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 48 R C 1.942 178.268 176.300 0.043 0.000 1.125 48 R CA 0.860 56.998 56.100 0.062 0.000 0.966 48 R CB -0.007 30.320 30.300 0.044 0.000 0.861 48 R HN 0.192 nan 8.270 nan 0.000 0.433 49 R N 0.114 120.631 120.500 0.029 0.000 2.120 49 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 49 R C 2.234 178.528 176.300 -0.009 0.000 1.123 49 R CA 1.292 57.395 56.100 0.005 0.000 0.975 49 R CB -0.162 30.132 30.300 -0.009 0.000 0.866 49 R HN 0.114 nan 8.270 nan 0.000 0.446 50 V N 0.880 120.807 119.914 0.021 0.000 2.427 50 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 50 V C 2.398 178.497 176.094 0.008 0.000 1.051 50 V CA 1.930 64.243 62.300 0.021 0.000 1.048 50 V CB -0.576 31.353 31.823 0.177 0.000 0.666 50 V HN 0.391 nan 8.190 nan 0.000 0.456 51 A N -0.179 122.660 122.820 0.032 0.000 1.898 51 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 51 A C 2.167 179.757 177.584 0.010 0.000 1.181 51 A CA 1.794 53.839 52.037 0.013 0.000 0.620 51 A CB -0.369 18.646 19.000 0.026 0.000 0.819 51 A HN 0.635 nan 8.150 nan 0.000 0.442 52 E N -0.242 119.966 120.200 0.012 0.000 2.046 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 52 E C 1.889 178.501 176.600 0.020 0.000 0.982 52 E CA 1.156 57.566 56.400 0.018 0.000 0.800 52 E CB -0.300 29.411 29.700 0.017 0.000 0.756 52 E HN 0.657 nan 8.360 nan 0.000 0.449 53 I N 1.462 122.024 120.570 -0.012 0.000 2.264 53 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 53 I C 2.015 178.138 176.117 0.010 0.000 1.111 53 I CA 1.341 62.619 61.300 -0.036 0.000 1.382 53 I CB -0.187 37.691 38.000 -0.203 0.000 1.060 53 I HN 0.101 nan 8.210 nan 0.000 0.418 54 E N -0.454 119.743 120.200 -0.006 0.000 2.435 54 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 54 E C 2.096 178.730 176.600 0.058 0.000 1.029 54 E CA 0.491 56.908 56.400 0.028 0.000 0.865 54 E CB 0.178 29.870 29.700 -0.012 0.000 0.833 54 E HN 0.302 nan 8.360 nan 0.000 0.510 55 S N 1.138 116.869 115.700 0.052 0.000 2.356 55 S HA -0.146 4.324 4.470 -0.000 0.000 0.219 55 S C 1.945 176.599 174.600 0.090 0.000 1.036 55 S CA 0.885 59.117 58.200 0.053 0.000 0.965 55 S CB 0.042 63.263 63.200 0.035 0.000 0.864 55 S HN 0.239 nan 8.310 nan 0.000 0.471 56 E N -0.035 120.234 120.200 0.114 0.000 2.338 56 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 56 E C 1.921 178.701 176.600 0.301 0.000 1.007 56 E CA 0.611 57.113 56.400 0.170 0.000 0.849 56 E CB -0.113 29.671 29.700 0.141 0.000 0.774 56 E HN 0.601 nan 8.360 nan 0.000 0.506 57 M N 0.176 119.951 119.600 0.291 0.000 2.287 57 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 57 M C 0.902 177.470 176.300 0.446 0.000 1.079 57 M CA 1.036 56.597 55.300 0.435 0.000 1.146 57 M CB 0.303 33.100 32.600 0.327 0.000 1.374 57 M HN -0.016 nan 8.290 nan 0.000 0.435 58 N N 0.981 119.822 118.700 0.236 0.000 2.412 58 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 58 N C -0.343 175.191 175.510 0.040 0.000 1.101 58 N CA 0.297 53.432 53.050 0.141 0.000 0.881 58 N CB -0.080 38.450 38.487 0.072 0.000 0.969 58 N HN 0.503 nan 8.380 nan 0.000 0.459 59 E N 0.957 121.138 120.200 -0.032 0.000 2.422 59 E HA -0.009 4.341 4.350 -0.000 0.000 0.260 59 E C -0.536 175.721 176.600 -0.570 0.000 1.108 59 E CA 0.066 56.319 56.400 -0.246 0.000 0.943 59 E CB 0.519 30.095 29.700 -0.206 0.000 0.961 59 E HN 0.082 nan 8.360 nan 0.000 0.443 60 D N 1.897 122.086 120.400 -0.353 0.000 2.371 60 D HA 0.078 4.718 4.640 -0.000 0.000 0.256 60 D C -0.419 175.672 176.300 -0.347 0.000 1.193 60 D CA 0.383 54.226 54.000 -0.261 0.000 0.881 60 D CB 0.395 41.132 40.800 -0.104 0.000 1.143 60 D HN 0.272 nan 8.370 nan 0.000 0.473 61 H N 0.352 119.464 119.070 0.070 0.000 2.457 61 H HA 0.440 4.996 4.556 0.000 0.000 0.335 61 H C -0.133 175.226 175.328 0.052 0.000 1.115 61 H CA -0.868 55.207 56.048 0.044 0.000 1.219 61 H CB 1.546 31.323 29.762 0.025 0.000 1.471 61 H HN 0.333 nan 8.280 nan 0.000 0.491 62 A N 2.361 125.267 122.820 0.144 0.000 2.438 62 A HA 0.107 4.427 4.320 -0.000 0.000 0.280 62 A C 0.810 178.443 177.584 0.082 0.000 1.160 62 A CA -0.331 51.753 52.037 0.078 0.000 0.821 62 A CB -0.756 18.266 19.000 0.037 0.000 1.101 62 A HN 0.812 nan 8.150 nan 0.000 0.515 63 C N 5.806 125.162 119.300 0.093 0.000 2.633 63 C HA 0.301 4.761 4.460 -0.000 0.000 0.415 63 C C -0.743 174.233 174.990 -0.023 0.000 1.393 63 C CA -1.201 57.870 59.018 0.088 0.000 1.700 63 C CB -0.214 27.616 27.740 0.151 0.000 2.541 63 C HN 0.772 nan 8.230 nan 0.000 0.603 64 P HA -0.069 nan 4.420 nan 0.000 0.220 64 P C 1.125 178.274 177.300 -0.252 0.000 1.148 64 P CA 1.261 64.247 63.100 -0.190 0.000 0.803 64 P CB 0.099 31.636 31.700 -0.272 0.000 0.782 65 N N -0.661 117.842 118.700 -0.327 0.000 2.085 65 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 65 N C 1.223 176.642 175.510 -0.152 0.000 1.058 65 N CA 1.321 54.137 53.050 -0.390 0.000 0.849 65 N CB -0.898 37.331 38.487 -0.430 0.000 1.038 65 N HN 0.192 nan 8.380 nan 0.000 0.434 66 C N -2.579 116.704 119.300 -0.028 0.000 1.319 66 C HA 0.753 5.213 4.460 -0.000 0.000 0.170 66 C C 1.754 176.745 174.990 0.003 0.000 3.029 66 C CA 0.237 59.281 59.018 0.043 0.000 1.842 66 C CB -0.037 27.830 27.740 0.211 0.000 2.315 66 C HN 0.417 nan 8.230 nan 0.000 0.249 67 G N -0.629 108.172 108.800 0.002 0.000 3.738 67 G HA2 0.361 4.321 3.960 -0.000 0.000 0.241 67 G HA3 0.361 4.321 3.960 -0.000 0.000 0.241 67 G C -0.225 174.654 174.900 -0.035 0.000 1.068 67 G CA 0.036 45.123 45.100 -0.021 0.000 0.899 67 G HN 0.657 nan 8.290 nan 0.000 0.519 68 E N 1.448 121.614 120.200 -0.057 0.000 2.383 68 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 68 E C -0.469 176.123 176.600 -0.014 0.000 1.050 68 E CA -0.125 56.218 56.400 -0.095 0.000 0.896 68 E CB 0.826 30.377 29.700 -0.248 0.000 0.982 68 E HN 0.015 nan 8.360 nan 0.000 0.424 69 D N 3.228 123.615 120.400 -0.021 0.000 2.619 69 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 69 D C -0.041 176.278 176.300 0.031 0.000 1.133 69 D CA 0.198 54.204 54.000 0.011 0.000 1.017 69 D CB 0.136 40.924 40.800 -0.019 0.000 1.077 69 D HN 0.198 nan 8.370 nan 0.000 0.503 70 R N 0.313 120.866 120.500 0.089 0.000 2.698 70 R HA 0.207 4.547 4.340 -0.000 0.000 0.422 70 R C -0.587 175.839 176.300 0.210 0.000 1.073 70 R CA -0.257 55.919 56.100 0.127 0.000 1.054 70 R CB 1.246 31.624 30.300 0.130 0.000 1.373 70 R HN -0.012 nan 8.270 nan 0.000 0.593 71 V N 1.626 121.700 119.914 0.267 0.000 2.394 71 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 71 V C -0.174 176.192 176.094 0.453 0.000 1.031 71 V CA -0.398 62.139 62.300 0.396 0.000 0.881 71 V CB 1.708 33.822 31.823 0.484 0.000 0.982 71 V HN 0.195 nan 8.190 nan 0.000 0.451 72 D N 3.649 124.283 120.400 0.390 0.000 2.457 72 D HA 0.336 4.976 4.640 -0.000 0.000 0.240 72 D C -0.331 176.065 176.300 0.160 0.000 1.041 72 D CA -0.750 53.430 54.000 0.299 0.000 0.861 72 D CB 2.395 43.281 40.800 0.143 0.000 1.394 72 D HN 0.367 nan 8.370 nan 0.000 0.473 73 R N 1.117 121.537 120.500 -0.132 0.000 2.442 73 R HA 0.020 4.360 4.340 -0.000 0.000 0.291 73 R C 0.685 176.718 176.300 -0.445 0.000 1.069 73 R CA 0.030 55.648 56.100 -0.803 0.000 1.022 73 R CB 0.637 30.363 30.300 -0.958 0.000 0.976 73 R HN 0.346 nan 8.270 nan 0.000 0.443 74 Q N 1.912 121.423 119.800 -0.481 0.000 2.396 74 Q HA 0.227 4.567 4.340 -0.000 0.000 0.220 74 Q C 0.519 176.361 176.000 -0.264 0.000 0.900 74 Q CA 0.864 56.500 55.803 -0.278 0.000 0.925 74 Q CB 1.547 30.158 28.738 -0.212 0.000 1.065 74 Q HN 0.894 nan 8.270 nan 0.000 0.535 75 G N -0.569 108.015 108.800 -0.359 0.000 2.500 75 G HA2 0.169 4.129 3.960 -0.000 0.000 0.299 75 G HA3 0.169 4.129 3.960 -0.000 0.000 0.299 75 G C -1.277 173.428 174.900 -0.326 0.000 1.242 75 G CA -0.603 44.338 45.100 -0.266 0.000 0.859 75 G HN -0.127 nan 8.290 nan 0.000 0.481 76 T N 1.266 115.681 114.554 -0.231 0.000 2.743 76 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 76 T C 1.355 175.908 174.700 -0.245 0.000 0.908 76 T CA 1.590 63.551 62.100 -0.232 0.000 1.092 76 T CB 0.334 69.110 68.868 -0.153 0.000 0.882 76 T HN 2.189 nan 8.240 nan 0.000 0.531 77 G N 3.725 112.353 108.800 -0.286 0.000 2.179 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 77 G C 0.114 174.885 174.900 -0.214 0.000 0.977 77 G CA -0.361 44.649 45.100 -0.151 0.000 0.641 77 G HN 0.702 nan 8.290 nan 0.000 0.533 78 I N -0.309 119.972 120.570 -0.483 0.000 2.378 78 I HA 0.630 4.800 4.170 -0.000 0.000 0.291 78 I C -0.105 175.509 176.117 -0.839 0.000 0.992 78 I CA -0.984 60.033 61.300 -0.472 0.000 1.154 78 I CB 0.984 38.795 38.000 -0.315 0.000 1.315 78 I HN 0.091 nan 8.210 nan 0.000 0.448 79 W N 4.456 125.445 121.300 -0.519 0.000 2.882 79 W HA 0.693 5.353 4.660 -0.000 0.000 0.345 79 W C -0.491 175.818 176.519 -0.350 0.000 1.125 79 W CA -0.533 56.499 57.345 -0.522 0.000 1.167 79 W CB 1.406 30.328 29.460 -0.898 0.000 1.431 79 W HN 0.311 nan 8.180 nan 0.000 0.543 80 Q N 1.143 121.051 119.800 0.181 0.000 2.352 80 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 80 Q C -1.548 174.645 176.000 0.321 0.000 1.006 80 Q CA -0.684 55.267 55.803 0.247 0.000 0.880 80 Q CB 2.123 30.925 28.738 0.107 0.000 1.392 80 Q HN 0.708 nan 8.270 nan 0.000 0.401 81 C N 3.267 122.783 119.300 0.360 0.000 2.442 81 C HA 0.312 4.772 4.460 -0.000 0.000 0.362 81 C C 1.739 176.875 174.990 0.243 0.000 1.242 81 C CA 0.399 59.609 59.018 0.321 0.000 1.741 81 C CB -0.674 27.271 27.740 0.343 0.000 2.378 81 C HN 0.920 nan 8.230 nan 0.000 0.549 82 S N 4.409 120.238 115.700 0.216 0.000 2.500 82 S HA -0.182 4.288 4.470 -0.000 0.000 0.239 82 S C 1.342 176.064 174.600 0.202 0.000 0.989 82 S CA 1.002 59.305 58.200 0.172 0.000 0.951 82 S CB -0.451 62.835 63.200 0.142 0.000 0.759 82 S HN 0.952 nan 8.310 nan 0.000 0.523 83 Y N 2.454 122.807 120.300 0.089 0.000 2.144 83 Y HA 0.008 4.558 4.550 -0.000 0.000 0.279 83 Y C 2.668 178.609 175.900 0.068 0.000 1.099 83 Y CA 0.920 59.060 58.100 0.068 0.000 1.087 83 Y CB -0.911 37.586 38.460 0.061 0.000 1.007 83 Y HN 0.496 nan 8.280 nan 0.000 0.482 84 C N -0.228 119.056 119.300 -0.027 0.000 2.791 84 C HA 0.318 4.778 4.460 -0.000 0.000 0.270 84 C C 0.384 175.394 174.990 0.033 0.000 1.257 84 C CA 0.071 59.017 59.018 -0.120 0.000 1.699 84 C CB -0.961 26.735 27.740 -0.072 0.000 1.904 84 C HN 0.668 nan 8.230 nan 0.000 0.603 85 D N -1.801 118.662 120.400 0.105 0.000 3.079 85 D HA -0.230 4.410 4.640 -0.000 0.000 0.214 85 D C -0.178 176.244 176.300 0.204 0.000 1.145 85 D CA 1.346 55.423 54.000 0.128 0.000 0.958 85 D CB -2.000 38.842 40.800 0.070 0.000 1.117 85 D HN 0.761 nan 8.370 nan 0.000 0.416 86 Y N 2.098 122.463 120.300 0.109 0.000 2.754 86 Y HA 0.154 4.704 4.550 0.000 0.000 0.349 86 Y C 0.666 176.739 175.900 0.289 0.000 1.179 86 Y CA 0.111 58.294 58.100 0.138 0.000 1.538 86 Y CB 0.154 38.656 38.460 0.070 0.000 1.200 86 Y HN -0.135 nan 8.280 nan 0.000 0.522 87 K N 7.814 128.206 120.400 -0.013 0.000 2.227 87 K HA 0.442 4.762 4.320 -0.000 0.000 0.280 87 K C -1.303 175.217 176.600 -0.134 0.000 1.041 87 K CA -0.417 55.857 56.287 -0.022 0.000 0.905 87 K CB 0.413 32.904 32.500 -0.015 0.000 1.068 87 K HN 0.630 nan 8.250 nan 0.000 0.470 88 F N -0.638 119.124 119.950 -0.313 0.000 2.711 88 F HA 0.421 4.948 4.527 0.000 0.000 0.313 88 F C -0.606 175.180 175.800 -0.024 0.000 1.141 88 F CA -1.212 56.622 58.000 -0.277 0.000 0.941 88 F CB 1.010 39.707 39.000 -0.504 0.000 1.349 88 F HN 0.366 nan 8.300 nan 0.000 0.464 89 T N -0.505 114.048 114.554 -0.000 0.000 2.889 89 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 89 T C -0.125 174.593 174.700 0.030 0.000 0.995 89 T CA 0.181 62.274 62.100 -0.013 0.000 1.092 89 T CB 1.057 69.943 68.868 0.031 0.000 0.954 89 T HN 1.356 nan 8.240 nan 0.000 0.506 90 G N 0.991 109.830 108.800 0.065 0.000 2.815 90 G HA2 0.715 4.675 3.960 -0.000 0.000 0.305 90 G HA3 0.715 4.675 3.960 -0.000 0.000 0.305 90 G C 0.087 175.034 174.900 0.078 0.000 1.277 90 G CA -0.509 44.581 45.100 -0.015 0.000 0.795 90 G HN 0.972 nan 8.290 nan 0.000 0.528 91 G N -0.751 108.059 108.800 0.015 0.000 2.631 91 G HA2 0.375 4.335 3.960 -0.000 0.000 0.271 91 G HA3 0.375 4.335 3.960 -0.000 0.000 0.271 91 G C 1.130 176.083 174.900 0.089 0.000 1.302 91 G CA 0.783 45.901 45.100 0.029 0.000 1.002 91 G HN 0.605 nan 8.290 nan 0.000 0.519 92 S N -1.228 114.375 115.700 -0.161 0.000 2.387 92 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 92 S C 1.577 175.870 174.600 -0.512 0.000 1.026 92 S CA 1.216 59.115 58.200 -0.501 0.000 0.972 92 S CB -0.232 62.381 63.200 -0.978 0.000 0.814 92 S HN 0.588 nan 8.310 nan 0.000 0.477 93 Y N 0.269 120.712 120.300 0.240 0.000 2.467 93 Y HA 0.395 4.945 4.550 -0.000 0.000 0.259 93 Y C 0.388 176.538 175.900 0.417 0.000 1.084 93 Y CA -0.489 57.784 58.100 0.289 0.000 1.275 93 Y CB 0.502 39.050 38.460 0.148 0.000 1.208 93 Y HN -0.102 nan 8.280 nan 0.000 0.511 94 K N 2.045 122.613 120.400 0.281 0.000 2.203 94 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 94 K C -2.238 173.982 176.600 -0.633 0.000 0.944 94 K CA -2.072 54.122 56.287 -0.154 0.000 0.829 94 K CB 1.717 34.155 32.500 -0.104 0.000 1.125 94 K HN -0.261 nan 8.250 nan 0.000 0.430 95 P HA -0.057 nan 4.420 nan 0.000 0.236 95 P C -0.744 176.181 177.300 -0.626 0.000 1.177 95 P CA 0.875 62.958 63.100 -1.695 0.000 0.773 95 P CB 0.523 31.268 31.700 -1.592 0.000 0.878 96 E N -0.359 119.602 120.200 -0.399 0.000 2.278 96 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 96 E C -0.405 176.127 176.600 -0.113 0.000 0.890 96 E CA -0.534 55.760 56.400 -0.177 0.000 0.770 96 E CB 1.998 31.623 29.700 -0.125 0.000 1.212 96 E HN -0.069 nan 8.360 nan 0.000 0.415 97 T N -0.523 113.994 114.554 -0.062 0.000 2.943 97 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 97 T C -2.041 172.649 174.700 -0.017 0.000 1.015 97 T CA -2.047 60.036 62.100 -0.029 0.000 1.042 97 T CB 1.653 70.512 68.868 -0.014 0.000 1.055 97 T HN 0.041 nan 8.240 nan 0.000 0.500 98 P HA 0.023 nan 4.420 nan 0.000 0.218 98 P C 1.700 179.000 177.300 -0.001 0.000 1.148 98 P CA 1.131 64.230 63.100 -0.001 0.000 0.822 98 P CB -0.283 31.421 31.700 0.006 0.000 0.784 99 G N -0.744 108.056 108.800 0.001 0.000 2.430 99 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 99 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 99 G C 1.717 176.617 174.900 0.001 0.000 1.146 99 G CA 0.701 45.802 45.100 0.002 0.000 0.793 99 G HN 0.347 nan 8.290 nan 0.000 0.537 100 G N 0.886 109.685 108.800 -0.002 0.000 2.408 100 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 100 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 100 G C 1.733 176.633 174.900 0.000 0.000 1.150 100 G CA 0.762 45.863 45.100 0.001 0.000 0.776 100 G HN 0.463 nan 8.290 nan 0.000 0.542 101 K N 0.069 120.467 120.400 -0.005 0.000 2.365 101 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 101 K C 2.466 179.065 176.600 -0.002 0.000 1.045 101 K CA 1.164 57.447 56.287 -0.005 0.000 0.962 101 K CB -0.029 32.466 32.500 -0.008 0.000 0.759 101 K HN 0.189 nan 8.250 nan 0.000 0.469 102 T N 0.807 115.361 114.554 -0.000 0.000 2.942 102 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 102 T C 2.016 176.717 174.700 0.002 0.000 1.062 102 T CA 0.705 62.805 62.100 0.001 0.000 1.139 102 T CB -0.052 68.817 68.868 0.002 0.000 0.883 102 T HN -0.071 nan 8.240 nan 0.000 0.468 103 V N 2.081 121.997 119.914 0.004 0.000 2.252 103 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 103 V C 2.579 178.675 176.094 0.004 0.000 1.056 103 V CA 1.814 64.117 62.300 0.006 0.000 1.022 103 V CB -0.681 31.148 31.823 0.009 0.000 0.641 103 V HN 0.418 nan 8.190 nan 0.000 0.445 104 R N -0.179 120.323 120.500 0.003 0.000 2.097 104 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 104 R C 2.495 178.794 176.300 -0.001 0.000 1.135 104 R CA 2.069 58.170 56.100 0.000 0.000 0.934 104 R CB -0.548 29.750 30.300 -0.003 0.000 0.846 104 R HN 0.492 nan 8.270 nan 0.000 0.431 105 R N 0.918 121.417 120.500 -0.001 0.000 2.196 105 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 105 R C 1.571 177.870 176.300 -0.001 0.000 1.113 105 R CA 1.919 58.018 56.100 -0.001 0.000 0.899 105 R CB -0.882 29.418 30.300 -0.001 0.000 0.863 105 R HN 0.325 nan 8.270 nan 0.000 0.430 106 S N 0.000 115.700 115.700 0.001 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.201 58.200 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.002 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517