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 3ccj_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 0.000 174.502 174.600 -0.164 0.000 0.000 34 S CA 0.000 58.154 58.200 -0.077 0.000 0.000 34 S CB 0.000 63.174 63.200 -0.043 0.000 0.000 35 S N 2.237 117.828 115.700 -0.181 0.000 2.840 35 S HA 0.215 4.685 4.470 -0.000 0.000 0.235 35 S C 1.628 175.920 174.600 -0.513 0.000 0.968 35 S CA 0.495 58.431 58.200 -0.441 0.000 1.026 35 S CB -0.240 62.892 63.200 -0.114 0.000 0.788 35 S HN 0.644 nan 8.310 nan 0.000 0.487 36 G N 2.480 111.103 108.800 -0.295 0.000 2.535 36 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 36 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 36 G C 1.229 175.985 174.900 -0.240 0.000 1.122 36 G CA -0.086 44.898 45.100 -0.194 0.000 0.769 36 G HN 0.650 nan 8.290 nan 0.000 0.549 37 R N -0.308 119.937 120.500 -0.426 0.000 2.391 37 R HA 0.241 4.581 4.340 -0.000 0.000 0.225 37 R C 0.425 176.611 176.300 -0.189 0.000 1.079 37 R CA 0.144 56.049 56.100 -0.325 0.000 1.147 37 R CB -0.534 29.579 30.300 -0.312 0.000 1.103 37 R HN 0.425 nan 8.270 nan 0.000 0.499 38 F N 0.582 120.522 119.950 -0.017 0.000 2.683 38 F HA 0.299 4.826 4.527 0.000 0.000 0.306 38 F C 1.513 177.189 175.800 -0.207 0.000 1.102 38 F CA -0.418 57.549 58.000 -0.055 0.000 1.244 38 F CB 0.747 39.860 39.000 0.188 0.000 1.029 38 F HN 0.310 nan 8.300 nan 0.000 0.545 39 G N 1.701 110.491 108.800 -0.015 0.000 2.566 39 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.308 39 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.308 39 G C 0.963 175.851 174.900 -0.020 0.000 1.317 39 G CA 0.096 45.164 45.100 -0.053 0.000 0.930 39 G HN 0.456 nan 8.290 nan 0.000 0.547 40 A N -0.002 122.797 122.820 -0.034 0.000 2.261 40 A HA 0.481 4.801 4.320 -0.000 0.000 0.208 40 A C 1.417 178.999 177.584 -0.004 0.000 1.223 40 A CA 1.743 53.774 52.037 -0.010 0.000 0.833 40 A CB -0.382 18.610 19.000 -0.014 0.000 0.830 40 A HN 1.008 nan 8.150 nan 0.000 0.483 41 R N -4.918 115.564 120.500 -0.029 0.000 3.151 41 R HA 0.730 5.070 4.340 -0.000 0.000 0.231 41 R C 0.465 176.837 176.300 0.120 0.000 1.511 41 R CA -0.383 55.715 56.100 -0.002 0.000 1.047 41 R CB 0.336 30.576 30.300 -0.100 0.000 1.565 41 R HN 0.114 nan 8.270 nan 0.000 0.513 42 Y N -1.015 119.283 120.300 -0.002 0.000 2.884 42 Y HA -0.359 4.191 4.550 -0.000 0.000 0.483 42 Y C 0.969 176.835 175.900 -0.058 0.000 1.209 42 Y CA 1.061 59.123 58.100 -0.063 0.000 2.681 42 Y CB -1.416 36.965 38.460 -0.132 0.000 0.894 42 Y HN 1.209 nan 8.280 nan 0.000 0.529 43 G N -0.452 108.442 108.800 0.157 0.000 2.570 43 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 43 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 43 G C -0.062 174.888 174.900 0.083 0.000 1.257 43 G CA -0.207 44.944 45.100 0.084 0.000 0.846 43 G HN 0.227 nan 8.290 nan 0.000 0.627 44 R N -0.173 120.363 120.500 0.060 0.000 2.132 44 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 44 R C 2.670 179.005 176.300 0.058 0.000 1.125 44 R CA 2.286 58.422 56.100 0.059 0.000 0.914 44 R CB -0.858 29.466 30.300 0.039 0.000 0.845 44 R HN 0.463 nan 8.270 nan 0.000 0.431 45 V N 1.032 120.964 119.914 0.029 0.000 2.568 45 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 45 V C 2.288 178.381 176.094 -0.001 0.000 1.072 45 V CA 1.931 64.239 62.300 0.014 0.000 1.084 45 V CB -0.398 31.423 31.823 -0.004 0.000 0.676 45 V HN 0.348 nan 8.190 nan 0.000 0.469 46 S N 0.470 116.151 115.700 -0.032 0.000 2.355 46 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 46 S C 1.989 176.585 174.600 -0.008 0.000 1.031 46 S CA 1.769 59.878 58.200 -0.151 0.000 0.993 46 S CB -0.251 62.778 63.200 -0.284 0.000 0.859 46 S HN 0.797 nan 8.310 nan 0.000 0.453 47 R N 1.158 121.798 120.500 0.234 0.000 2.246 47 R HA 0.243 4.583 4.340 -0.000 0.000 0.199 47 R C 2.203 178.648 176.300 0.241 0.000 0.984 47 R CA 0.326 56.727 56.100 0.502 0.000 1.015 47 R CB -0.183 30.402 30.300 0.476 0.000 0.930 47 R HN 0.208 nan 8.270 nan 0.000 0.475 48 R N 1.887 122.473 120.500 0.143 0.000 2.055 48 R HA 0.035 4.375 4.340 -0.000 0.000 0.226 48 R C 1.739 178.086 176.300 0.079 0.000 1.135 48 R CA 1.044 57.198 56.100 0.090 0.000 0.959 48 R CB 0.013 30.349 30.300 0.061 0.000 0.854 48 R HN 0.189 nan 8.270 nan 0.000 0.431 49 R N 0.078 120.618 120.500 0.067 0.000 2.276 49 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 49 R C 1.925 178.257 176.300 0.054 0.000 1.017 49 R CA 0.533 56.663 56.100 0.050 0.000 1.010 49 R CB 0.271 30.586 30.300 0.026 0.000 0.900 49 R HN 0.136 nan 8.270 nan 0.000 0.469 50 V N 0.004 119.982 119.914 0.106 0.000 3.125 50 V HA 0.048 4.168 4.120 -0.000 0.000 0.249 50 V C 2.119 178.265 176.094 0.087 0.000 1.113 50 V CA 1.303 63.675 62.300 0.120 0.000 1.106 50 V CB 0.410 32.434 31.823 0.334 0.000 0.768 50 V HN 0.286 nan 8.190 nan 0.000 0.468 51 A N 0.221 123.097 122.820 0.093 0.000 1.897 51 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 51 A C 2.097 179.705 177.584 0.041 0.000 1.181 51 A CA 1.602 53.665 52.037 0.042 0.000 0.620 51 A CB -0.302 18.723 19.000 0.042 0.000 0.821 51 A HN 0.584 nan 8.150 nan 0.000 0.443 52 E N -0.304 119.927 120.200 0.052 0.000 2.152 52 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 52 E C 1.782 178.424 176.600 0.070 0.000 0.983 52 E CA 0.902 57.336 56.400 0.057 0.000 0.818 52 E CB -0.211 29.522 29.700 0.056 0.000 0.758 52 E HN 0.669 nan 8.360 nan 0.000 0.467 53 I N 0.881 121.486 120.570 0.059 0.000 2.315 53 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 53 I C 2.439 178.603 176.117 0.079 0.000 1.117 53 I CA 0.891 62.231 61.300 0.066 0.000 1.404 53 I CB 0.011 37.998 38.000 -0.021 0.000 1.071 53 I HN 0.057 nan 8.210 nan 0.000 0.419 54 E N 0.645 120.871 120.200 0.044 0.000 2.028 54 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 54 E C 2.300 178.944 176.600 0.073 0.000 0.988 54 E CA 1.617 58.041 56.400 0.040 0.000 0.799 54 E CB -0.170 29.530 29.700 -0.001 0.000 0.755 54 E HN 0.206 nan 8.360 nan 0.000 0.447 55 S N -0.106 115.633 115.700 0.065 0.000 2.359 55 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 55 S C 1.959 176.628 174.600 0.116 0.000 1.035 55 S CA 1.703 59.946 58.200 0.071 0.000 1.018 55 S CB -0.433 62.800 63.200 0.054 0.000 0.876 55 S HN 0.374 nan 8.310 nan 0.000 0.448 56 E N 0.699 120.989 120.200 0.150 0.000 2.028 56 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 56 E C 2.146 178.977 176.600 0.385 0.000 0.988 56 E CA 1.302 57.837 56.400 0.224 0.000 0.799 56 E CB -0.548 29.261 29.700 0.182 0.000 0.755 56 E HN 0.656 nan 8.360 nan 0.000 0.447 57 M N 0.747 120.576 119.600 0.383 0.000 2.337 57 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 57 M C -0.068 176.553 176.300 0.535 0.000 1.067 57 M CA 1.289 56.946 55.300 0.594 0.000 1.074 57 M CB -0.024 32.804 32.600 0.380 0.000 1.395 57 M HN -0.099 nan 8.290 nan 0.000 0.431 58 N N 1.845 120.720 118.700 0.292 0.000 3.025 58 N HA 0.220 4.960 4.740 -0.000 0.000 0.315 58 N C -1.457 174.081 175.510 0.046 0.000 1.511 58 N CA -0.028 53.110 53.050 0.146 0.000 1.097 58 N CB 0.439 38.971 38.487 0.076 0.000 1.395 58 N HN 0.397 nan 8.380 nan 0.000 0.511 59 E N -0.659 119.475 120.200 -0.109 0.000 2.369 59 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 59 E C -1.128 175.071 176.600 -0.668 0.000 0.909 59 E CA -0.833 55.351 56.400 -0.361 0.000 0.775 59 E CB 1.493 31.052 29.700 -0.234 0.000 1.270 59 E HN 0.091 nan 8.360 nan 0.000 0.445 60 D N 2.341 122.549 120.400 -0.321 0.000 2.498 60 D HA 0.064 4.704 4.640 -0.000 0.000 0.229 60 D C -0.476 175.743 176.300 -0.135 0.000 1.188 60 D CA 0.306 54.202 54.000 -0.173 0.000 1.028 60 D CB -0.148 40.614 40.800 -0.063 0.000 1.087 60 D HN 0.243 nan 8.370 nan 0.000 0.510 61 H N 0.377 119.515 119.070 0.114 0.000 2.562 61 H HA 0.378 4.934 4.556 0.000 0.000 0.352 61 H C 0.470 175.843 175.328 0.076 0.000 1.125 61 H CA -0.619 55.479 56.048 0.082 0.000 1.379 61 H CB 0.834 30.651 29.762 0.092 0.000 1.464 61 H HN 0.225 nan 8.280 nan 0.000 0.563 62 A N 1.797 124.707 122.820 0.151 0.000 2.440 62 A HA 0.172 4.492 4.320 -0.000 0.000 0.251 62 A C 0.281 177.895 177.584 0.051 0.000 1.089 62 A CA -0.296 51.779 52.037 0.063 0.000 0.779 62 A CB -0.029 18.975 19.000 0.007 0.000 1.022 62 A HN 0.749 nan 8.150 nan 0.000 0.492 63 C N 4.446 123.766 119.300 0.034 0.000 2.369 63 C HA 0.453 4.913 4.460 -0.000 0.000 0.358 63 C C -0.824 174.064 174.990 -0.170 0.000 1.274 63 C CA -1.103 57.918 59.018 0.006 0.000 1.935 63 C CB 0.561 28.382 27.740 0.134 0.000 2.431 63 C HN 0.835 nan 8.230 nan 0.000 0.545 64 P HA -0.137 nan 4.420 nan 0.000 0.218 64 P C 0.726 177.733 177.300 -0.487 0.000 1.150 64 P CA 1.567 64.411 63.100 -0.427 0.000 0.841 64 P CB 0.175 31.609 31.700 -0.444 0.000 0.784 65 N N -0.838 117.486 118.700 -0.626 0.000 2.187 65 N HA -0.035 4.705 4.740 -0.000 0.000 0.191 65 N C 0.472 175.866 175.510 -0.194 0.000 1.057 65 N CA 0.880 53.683 53.050 -0.412 0.000 0.913 65 N CB -1.044 37.228 38.487 -0.358 0.000 1.089 65 N HN 0.178 nan 8.380 nan 0.000 0.472 66 C N -0.779 118.456 119.300 -0.107 0.000 2.349 66 C HA 0.728 5.188 4.460 -0.000 0.000 0.361 66 C C 1.330 176.259 174.990 -0.102 0.000 1.189 66 C CA -1.475 57.494 59.018 -0.082 0.000 2.155 66 C CB 0.403 28.114 27.740 -0.048 0.000 2.336 66 C HN 0.522 nan 8.230 nan 0.000 0.540 67 G N 1.113 109.853 108.800 -0.101 0.000 2.819 67 G HA2 0.326 4.286 3.960 -0.000 0.000 0.272 67 G HA3 0.326 4.286 3.960 -0.000 0.000 0.272 67 G C -0.181 174.657 174.900 -0.104 0.000 0.701 67 G CA 0.397 45.444 45.100 -0.090 0.000 2.095 67 G HN 0.761 nan 8.290 nan 0.000 0.577 68 E N 0.284 120.429 120.200 -0.093 0.000 2.151 68 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 68 E C 0.506 177.112 176.600 0.009 0.000 0.936 68 E CA -0.717 55.630 56.400 -0.088 0.000 0.777 68 E CB 1.233 30.857 29.700 -0.127 0.000 1.108 68 E HN 0.183 nan 8.360 nan 0.000 0.401 69 D N 2.867 123.270 120.400 0.006 0.000 2.379 69 D HA -0.077 4.563 4.640 -0.000 0.000 0.243 69 D C 0.757 177.111 176.300 0.090 0.000 1.088 69 D CA 0.261 54.285 54.000 0.040 0.000 0.925 69 D CB 0.327 41.131 40.800 0.005 0.000 0.888 69 D HN 0.107 nan 8.370 nan 0.000 0.529 70 R N 0.012 120.592 120.500 0.132 0.000 2.339 70 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 70 R C 0.379 176.850 176.300 0.286 0.000 1.018 70 R CA 0.029 56.246 56.100 0.195 0.000 1.036 70 R CB -0.120 30.322 30.300 0.237 0.000 0.899 70 R HN -0.051 nan 8.270 nan 0.000 0.473 71 V N 2.427 122.553 119.914 0.354 0.000 2.421 71 V HA 0.029 4.149 4.120 -0.000 0.000 0.271 71 V C -0.220 176.249 176.094 0.625 0.000 1.031 71 V CA 0.455 63.092 62.300 0.561 0.000 1.032 71 V CB 0.432 32.623 31.823 0.613 0.000 1.009 71 V HN 0.216 nan 8.190 nan 0.000 0.477 72 D N 4.096 124.832 120.400 0.558 0.000 2.552 72 D HA 0.393 5.033 4.640 -0.000 0.000 0.239 72 D C 0.012 176.361 176.300 0.081 0.000 1.139 72 D CA -0.812 53.434 54.000 0.410 0.000 0.914 72 D CB 1.862 42.762 40.800 0.166 0.000 1.461 72 D HN 0.318 nan 8.370 nan 0.000 0.462 73 R N 0.074 120.230 120.500 -0.573 0.000 2.919 73 R HA 0.025 4.365 4.340 -0.000 0.000 0.284 73 R C 0.612 176.544 176.300 -0.613 0.000 1.104 73 R CA 0.451 55.800 56.100 -1.253 0.000 1.207 73 R CB 0.562 30.135 30.300 -1.212 0.000 1.162 73 R HN 0.361 nan 8.270 nan 0.000 0.561 74 Q N -1.274 118.158 119.800 -0.614 0.000 2.024 74 Q HA 0.194 4.534 4.340 -0.000 0.000 0.227 74 Q C -0.211 175.624 176.000 -0.274 0.000 0.720 74 Q CA 0.743 56.342 55.803 -0.340 0.000 0.884 74 Q CB 1.814 30.378 28.738 -0.290 0.000 1.212 74 Q HN 0.910 nan 8.270 nan 0.000 0.450 75 G N -0.185 108.415 108.800 -0.333 0.000 2.373 75 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.250 75 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.250 75 G C -1.148 173.664 174.900 -0.147 0.000 1.304 75 G CA -0.301 44.684 45.100 -0.191 0.000 0.948 75 G HN -0.132 nan 8.290 nan 0.000 0.474 76 T N 1.743 116.258 114.554 -0.065 0.000 3.058 76 T HA 0.408 4.758 4.350 -0.000 0.000 0.249 76 T C 1.577 176.247 174.700 -0.049 0.000 0.949 76 T CA 1.857 63.938 62.100 -0.033 0.000 1.204 76 T CB -0.379 68.482 68.868 -0.012 0.000 0.963 76 T HN 2.390 nan 8.240 nan 0.000 0.634 77 G N 3.102 111.885 108.800 -0.029 0.000 2.199 77 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 77 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 77 G C 0.129 175.072 174.900 0.071 0.000 0.982 77 G CA -0.414 44.708 45.100 0.036 0.000 0.632 77 G HN 0.686 nan 8.290 nan 0.000 0.529 78 I N -0.199 120.329 120.570 -0.069 0.000 2.359 78 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 78 I C 0.051 175.941 176.117 -0.378 0.000 0.987 78 I CA -0.916 60.293 61.300 -0.151 0.000 1.225 78 I CB 0.864 38.764 38.000 -0.167 0.000 1.366 78 I HN 0.072 nan 8.210 nan 0.000 0.466 79 W N 4.300 125.253 121.300 -0.579 0.000 2.902 79 W HA 0.683 5.343 4.660 -0.000 0.000 0.346 79 W C -0.318 175.679 176.519 -0.871 0.000 1.139 79 W CA -0.354 56.540 57.345 -0.752 0.000 1.139 79 W CB 1.558 30.418 29.460 -1.000 0.000 1.439 79 W HN 0.361 nan 8.180 nan 0.000 0.558 80 Q N 0.785 120.476 119.800 -0.180 0.000 2.575 80 Q HA 0.508 4.848 4.340 -0.000 0.000 0.290 80 Q C -1.692 174.506 176.000 0.330 0.000 0.963 80 Q CA -0.742 55.101 55.803 0.068 0.000 0.783 80 Q CB 2.171 30.899 28.738 -0.015 0.000 1.467 80 Q HN 0.661 nan 8.270 nan 0.000 0.402 81 C N 1.380 120.912 119.300 0.386 0.000 2.319 81 C HA 0.577 5.037 4.460 -0.000 0.000 0.335 81 C C 1.152 176.289 174.990 0.246 0.000 1.274 81 C CA -0.087 59.156 59.018 0.374 0.000 1.806 81 C CB 0.670 28.687 27.740 0.461 0.000 2.329 81 C HN 0.935 nan 8.230 nan 0.000 0.524 82 S N 2.811 118.642 115.700 0.219 0.000 2.446 82 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 82 S C 1.078 175.778 174.600 0.168 0.000 1.016 82 S CA 0.658 58.952 58.200 0.157 0.000 0.943 82 S CB -0.300 62.980 63.200 0.133 0.000 0.786 82 S HN 0.917 nan 8.310 nan 0.000 0.508 83 Y N 2.480 122.840 120.300 0.099 0.000 2.392 83 Y HA -0.144 4.405 4.550 -0.000 0.000 0.249 83 Y C 2.202 178.153 175.900 0.084 0.000 1.032 83 Y CA 1.372 59.519 58.100 0.079 0.000 1.040 83 Y CB -0.874 37.628 38.460 0.070 0.000 1.029 83 Y HN 0.338 nan 8.280 nan 0.000 0.470 84 C N 1.933 121.147 119.300 -0.144 0.000 2.313 84 C HA 0.228 4.688 4.460 -0.000 0.000 0.369 84 C C 0.511 175.533 174.990 0.054 0.000 1.303 84 C CA -0.241 58.669 59.018 -0.180 0.000 1.666 84 C CB -2.699 25.065 27.740 0.040 0.000 1.793 84 C HN 0.809 nan 8.230 nan 0.000 0.590 85 D N -3.097 117.340 120.400 0.062 0.000 2.913 85 D HA -0.356 4.284 4.640 -0.000 0.000 0.228 85 D C -0.154 176.250 176.300 0.173 0.000 1.180 85 D CA 1.249 55.308 54.000 0.098 0.000 0.761 85 D CB -2.306 38.516 40.800 0.036 0.000 1.085 85 D HN 0.763 nan 8.370 nan 0.000 0.420 86 Y N 1.612 121.990 120.300 0.130 0.000 2.783 86 Y HA 0.106 4.656 4.550 0.000 0.000 0.359 86 Y C 0.742 176.819 175.900 0.295 0.000 1.220 86 Y CA -0.255 57.956 58.100 0.186 0.000 1.649 86 Y CB 0.051 38.621 38.460 0.183 0.000 1.273 86 Y HN 0.089 nan 8.280 nan 0.000 0.506 87 K N 6.800 127.121 120.400 -0.131 0.000 2.205 87 K HA 0.438 4.758 4.320 -0.000 0.000 0.279 87 K C -1.107 175.357 176.600 -0.225 0.000 1.027 87 K CA -0.385 55.830 56.287 -0.121 0.000 0.932 87 K CB 0.505 32.950 32.500 -0.093 0.000 1.032 87 K HN 0.589 nan 8.250 nan 0.000 0.466 88 F N -0.509 119.295 119.950 -0.243 0.000 2.754 88 F HA 0.397 4.924 4.527 -0.000 0.000 0.320 88 F C 0.822 176.623 175.800 0.002 0.000 1.156 88 F CA -0.817 57.070 58.000 -0.189 0.000 0.950 88 F CB 0.588 39.468 39.000 -0.200 0.000 1.388 88 F HN 0.572 nan 8.300 nan 0.000 0.485 89 T N -0.857 113.823 114.554 0.211 0.000 2.995 89 T HA 0.520 4.870 4.350 -0.000 0.000 0.216 89 T C 1.120 175.920 174.700 0.167 0.000 1.000 89 T CA 0.515 62.693 62.100 0.130 0.000 2.118 89 T CB -1.304 67.646 68.868 0.137 0.000 1.401 89 T HN 2.317 nan 8.240 nan 0.000 0.389 90 G N 0.252 109.194 108.800 0.238 0.000 2.860 90 G HA2 0.281 4.241 3.960 -0.000 0.000 0.553 90 G HA3 0.281 4.241 3.960 -0.000 0.000 0.553 90 G C 0.215 175.157 174.900 0.069 0.000 1.439 90 G CA -0.239 44.946 45.100 0.143 0.000 0.879 90 G HN 1.211 nan 8.290 nan 0.000 0.545 91 G N -0.999 107.770 108.800 -0.052 0.000 2.716 91 G HA2 0.492 4.452 3.960 -0.000 0.000 0.251 91 G HA3 0.492 4.452 3.960 -0.000 0.000 0.251 91 G C 1.423 176.427 174.900 0.173 0.000 1.224 91 G CA 1.106 46.203 45.100 -0.005 0.000 0.891 91 G HN 1.780 nan 8.290 nan 0.000 0.561 92 S N -1.008 114.683 115.700 -0.015 0.000 2.338 92 S HA -0.051 4.419 4.470 -0.000 0.000 0.218 92 S C 1.844 176.510 174.600 0.111 0.000 1.032 92 S CA 1.445 59.562 58.200 -0.139 0.000 0.999 92 S CB -0.352 62.457 63.200 -0.651 0.000 0.905 92 S HN 0.588 nan 8.310 nan 0.000 0.439 93 Y N 0.061 120.535 120.300 0.289 0.000 2.481 93 Y HA 0.432 4.982 4.550 -0.000 0.000 0.258 93 Y C 0.860 177.051 175.900 0.485 0.000 1.103 93 Y CA -0.389 57.911 58.100 0.335 0.000 1.287 93 Y CB 0.452 39.020 38.460 0.180 0.000 1.108 93 Y HN -0.047 nan 8.280 nan 0.000 0.529 94 K N 1.732 122.318 120.400 0.310 0.000 2.221 94 K HA 0.196 4.516 4.320 -0.000 0.000 0.258 94 K C -2.047 174.059 176.600 -0.825 0.000 0.944 94 K CA -2.077 54.110 56.287 -0.166 0.000 0.823 94 K CB 1.873 34.295 32.500 -0.130 0.000 1.113 94 K HN -0.214 nan 8.250 nan 0.000 0.431 95 P HA -0.157 nan 4.420 nan 0.000 0.217 95 P C -0.412 176.506 177.300 -0.638 0.000 1.151 95 P CA 1.329 63.349 63.100 -1.800 0.000 0.828 95 P CB 0.501 31.340 31.700 -1.434 0.000 0.788 96 E N 0.261 120.184 120.200 -0.463 0.000 2.265 96 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 96 E C -0.846 175.646 176.600 -0.181 0.000 0.889 96 E CA -0.476 55.788 56.400 -0.228 0.000 0.789 96 E CB 1.588 31.183 29.700 -0.174 0.000 1.221 96 E HN -0.060 nan 8.360 nan 0.000 0.414 97 T N 1.215 115.696 114.554 -0.122 0.000 2.929 97 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 97 T C -1.990 172.677 174.700 -0.056 0.000 1.014 97 T CA -1.976 60.075 62.100 -0.082 0.000 1.051 97 T CB 1.598 70.428 68.868 -0.063 0.000 1.028 97 T HN 0.165 nan 8.240 nan 0.000 0.485 98 P HA -0.048 nan 4.420 nan 0.000 0.219 98 P C 1.558 178.844 177.300 -0.024 0.000 1.144 98 P CA 1.248 64.331 63.100 -0.029 0.000 0.806 98 P CB -0.228 31.460 31.700 -0.019 0.000 0.771 99 G N -0.872 107.913 108.800 -0.024 0.000 2.426 99 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.214 99 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.214 99 G C 1.652 176.540 174.900 -0.020 0.000 1.156 99 G CA 0.602 45.691 45.100 -0.019 0.000 0.802 99 G HN 0.353 nan 8.290 nan 0.000 0.534 100 G N 0.302 109.087 108.800 -0.026 0.000 2.679 100 G HA2 0.020 3.980 3.960 -0.000 0.000 0.212 100 G HA3 0.020 3.980 3.960 -0.000 0.000 0.212 100 G C 1.623 176.506 174.900 -0.030 0.000 1.137 100 G CA 0.582 45.667 45.100 -0.024 0.000 0.787 100 G HN 0.471 nan 8.290 nan 0.000 0.534 101 K N -0.385 119.995 120.400 -0.033 0.000 2.242 101 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 101 K C 2.290 178.875 176.600 -0.025 0.000 1.050 101 K CA 0.851 57.118 56.287 -0.034 0.000 0.981 101 K CB 0.121 32.599 32.500 -0.035 0.000 0.795 101 K HN 0.065 nan 8.250 nan 0.000 0.477 102 T N 1.255 115.796 114.554 -0.020 0.000 3.055 102 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 102 T C 1.841 176.533 174.700 -0.013 0.000 1.111 102 T CA 0.543 62.633 62.100 -0.015 0.000 1.118 102 T CB 0.040 68.900 68.868 -0.013 0.000 0.909 102 T HN -0.084 nan 8.240 nan 0.000 0.501 103 V N 1.667 121.572 119.914 -0.014 0.000 2.626 103 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 103 V C 2.480 178.567 176.094 -0.011 0.000 1.067 103 V CA 1.479 63.773 62.300 -0.010 0.000 1.081 103 V CB -0.547 31.272 31.823 -0.007 0.000 0.686 103 V HN 0.439 nan 8.190 nan 0.000 0.468 104 R N -0.040 120.451 120.500 -0.016 0.000 2.075 104 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 104 R C 2.497 178.789 176.300 -0.015 0.000 1.114 104 R CA 0.935 57.024 56.100 -0.017 0.000 0.972 104 R CB -0.378 29.907 30.300 -0.024 0.000 0.869 104 R HN 0.414 nan 8.270 nan 0.000 0.437 105 R N 0.742 121.234 120.500 -0.014 0.000 2.174 105 R HA -0.140 4.200 4.340 -0.000 0.000 0.253 105 R C 0.937 177.231 176.300 -0.010 0.000 1.165 105 R CA 1.651 57.744 56.100 -0.012 0.000 0.984 105 R CB -0.234 30.059 30.300 -0.011 0.000 0.873 105 R HN 0.298 nan 8.270 nan 0.000 0.456 106 S N 0.000 115.695 115.700 -0.009 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 106 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517