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 3cce_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 0.000 174.531 174.600 -0.116 0.000 0.000 34 S CA 0.000 58.166 58.200 -0.057 0.000 0.000 34 S CB 0.000 63.174 63.200 -0.044 0.000 0.000 35 S N 1.925 117.571 115.700 -0.089 0.000 2.677 35 S HA 0.409 4.879 4.470 -0.000 0.000 0.246 35 S C 1.500 176.036 174.600 -0.106 0.000 1.005 35 S CA 0.243 58.349 58.200 -0.156 0.000 1.062 35 S CB 0.028 63.277 63.200 0.082 0.000 0.778 35 S HN 0.743 nan 8.310 nan 0.000 0.461 36 G N 2.439 111.177 108.800 -0.104 0.000 2.572 36 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 36 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 36 G C 1.497 176.360 174.900 -0.060 0.000 1.133 36 G CA -0.091 44.981 45.100 -0.047 0.000 0.791 36 G HN 0.628 nan 8.290 nan 0.000 0.538 37 R N -0.548 119.846 120.500 -0.176 0.000 2.189 37 R HA 0.147 4.487 4.340 -0.000 0.000 0.218 37 R C 1.520 177.824 176.300 0.008 0.000 1.074 37 R CA 0.590 56.601 56.100 -0.147 0.000 0.991 37 R CB -0.611 29.529 30.300 -0.267 0.000 0.883 37 R HN 0.373 nan 8.270 nan 0.000 0.457 38 F N 2.085 122.097 119.950 0.104 0.000 2.804 38 F HA 0.173 4.700 4.527 0.000 0.000 0.303 38 F C 1.795 177.624 175.800 0.048 0.000 1.154 38 F CA -0.074 58.038 58.000 0.186 0.000 1.401 38 F CB 0.042 39.241 39.000 0.331 0.000 1.106 38 F HN 0.354 nan 8.300 nan 0.000 0.568 39 G N 1.491 110.391 108.800 0.167 0.000 2.627 39 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.312 39 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.312 39 G C 0.871 175.795 174.900 0.039 0.000 1.299 39 G CA 0.175 45.315 45.100 0.067 0.000 0.989 39 G HN 0.468 nan 8.290 nan 0.000 0.547 40 A N 0.158 122.967 122.820 -0.019 0.000 2.370 40 A HA 0.522 4.842 4.320 -0.000 0.000 0.238 40 A C 1.297 178.815 177.584 -0.110 0.000 1.289 40 A CA 0.779 52.792 52.037 -0.039 0.000 0.885 40 A CB -0.112 18.866 19.000 -0.036 0.000 0.961 40 A HN 0.557 nan 8.150 nan 0.000 0.499 41 R N -2.386 117.985 120.500 -0.215 0.000 2.596 41 R HA 0.554 4.894 4.340 -0.000 0.000 0.267 41 R C -0.076 175.922 176.300 -0.503 0.000 1.026 41 R CA -0.480 55.299 56.100 -0.535 0.000 1.087 41 R CB 0.324 29.979 30.300 -1.074 0.000 1.132 41 R HN 0.415 nan 8.270 nan 0.000 0.531 42 Y N -1.210 119.048 120.300 -0.070 0.000 3.707 42 Y HA -0.329 4.221 4.550 -0.000 0.000 0.395 42 Y C 0.840 176.700 175.900 -0.066 0.000 1.233 42 Y CA 0.834 58.867 58.100 -0.112 0.000 2.151 42 Y CB -1.615 36.699 38.460 -0.244 0.000 0.880 42 Y HN 1.036 nan 8.280 nan 0.000 0.464 43 G N -0.107 108.730 108.800 0.062 0.000 2.699 43 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 43 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 43 G C 0.112 175.048 174.900 0.060 0.000 1.301 43 G CA -0.177 44.950 45.100 0.045 0.000 0.816 43 G HN 0.305 nan 8.290 nan 0.000 0.595 44 R N -0.025 120.501 120.500 0.042 0.000 2.132 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 44 R C 2.776 179.102 176.300 0.044 0.000 1.125 44 R CA 2.336 58.462 56.100 0.043 0.000 0.914 44 R CB -0.885 29.432 30.300 0.029 0.000 0.845 44 R HN 0.480 nan 8.270 nan 0.000 0.431 45 V N 0.923 120.855 119.914 0.030 0.000 2.231 45 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 45 V C 2.420 178.528 176.094 0.023 0.000 1.058 45 V CA 2.306 64.620 62.300 0.022 0.000 1.022 45 V CB -0.604 31.227 31.823 0.013 0.000 0.640 45 V HN 0.397 nan 8.190 nan 0.000 0.445 46 S N 0.078 115.789 115.700 0.019 0.000 2.359 46 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 46 S C 1.962 176.584 174.600 0.036 0.000 1.038 46 S CA 2.281 60.478 58.200 -0.005 0.000 1.051 46 S CB -0.472 62.704 63.200 -0.041 0.000 0.944 46 S HN 0.775 nan 8.310 nan 0.000 0.433 47 R N 1.370 121.932 120.500 0.103 0.000 2.189 47 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 47 R C 2.252 178.630 176.300 0.129 0.000 1.074 47 R CA 1.032 57.254 56.100 0.204 0.000 0.991 47 R CB -0.308 30.186 30.300 0.323 0.000 0.883 47 R HN 0.279 nan 8.270 nan 0.000 0.457 48 R N 1.403 121.950 120.500 0.079 0.000 2.092 48 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 48 R C 2.000 178.322 176.300 0.037 0.000 1.119 48 R CA 1.226 57.357 56.100 0.052 0.000 0.970 48 R CB -0.003 30.320 30.300 0.037 0.000 0.864 48 R HN 0.252 nan 8.270 nan 0.000 0.440 49 R N -0.158 120.359 120.500 0.028 0.000 2.073 49 R HA -0.036 4.304 4.340 -0.000 0.000 0.229 49 R C 2.301 178.597 176.300 -0.007 0.000 1.120 49 R CA 1.334 57.436 56.100 0.004 0.000 0.967 49 R CB -0.249 30.044 30.300 -0.011 0.000 0.862 49 R HN 0.083 nan 8.270 nan 0.000 0.436 50 V N 1.244 121.173 119.914 0.024 0.000 2.407 50 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 50 V C 2.443 178.547 176.094 0.016 0.000 1.055 50 V CA 1.994 64.312 62.300 0.030 0.000 1.049 50 V CB -0.668 31.267 31.823 0.185 0.000 0.662 50 V HN 0.400 nan 8.190 nan 0.000 0.455 51 A N -0.363 122.478 122.820 0.035 0.000 1.873 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 51 A C 2.177 179.768 177.584 0.011 0.000 1.186 51 A CA 1.830 53.877 52.037 0.017 0.000 0.616 51 A CB -0.462 18.554 19.000 0.026 0.000 0.823 51 A HN 0.603 nan 8.150 nan 0.000 0.442 52 E N -0.229 119.979 120.200 0.013 0.000 2.023 52 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 52 E C 1.958 178.569 176.600 0.017 0.000 1.003 52 E CA 1.434 57.844 56.400 0.016 0.000 0.809 52 E CB -0.364 29.345 29.700 0.015 0.000 0.755 52 E HN 0.666 nan 8.360 nan 0.000 0.449 53 I N 1.351 121.916 120.570 -0.008 0.000 2.151 53 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 53 I C 2.298 178.424 176.117 0.016 0.000 1.080 53 I CA 1.411 62.696 61.300 -0.025 0.000 1.339 53 I CB -0.335 37.566 38.000 -0.166 0.000 1.039 53 I HN 0.134 nan 8.210 nan 0.000 0.409 54 E N -0.101 120.096 120.200 -0.003 0.000 2.208 54 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 54 E C 2.250 178.887 176.600 0.061 0.000 0.988 54 E CA 1.166 57.585 56.400 0.032 0.000 0.828 54 E CB -0.055 29.644 29.700 -0.002 0.000 0.763 54 E HN 0.353 nan 8.360 nan 0.000 0.478 55 S N 0.978 116.705 115.700 0.046 0.000 2.355 55 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 55 S C 1.993 176.638 174.600 0.074 0.000 1.031 55 S CA 1.259 59.487 58.200 0.045 0.000 0.993 55 S CB -0.028 63.189 63.200 0.028 0.000 0.859 55 S HN 0.263 nan 8.310 nan 0.000 0.453 56 E N -0.072 120.186 120.200 0.096 0.000 2.208 56 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 56 E C 2.045 178.801 176.600 0.260 0.000 0.988 56 E CA 0.816 57.301 56.400 0.141 0.000 0.828 56 E CB -0.168 29.605 29.700 0.123 0.000 0.763 56 E HN 0.649 nan 8.360 nan 0.000 0.478 57 M N 0.532 120.292 119.600 0.267 0.000 2.156 57 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 57 M C 0.985 177.557 176.300 0.454 0.000 1.067 57 M CA 1.329 56.877 55.300 0.412 0.000 1.131 57 M CB 0.179 32.984 32.600 0.342 0.000 1.368 57 M HN -0.028 nan 8.290 nan 0.000 0.416 58 N N 1.091 119.937 118.700 0.243 0.000 2.467 58 N HA 0.027 4.767 4.740 -0.000 0.000 0.184 58 N C -0.318 175.220 175.510 0.046 0.000 1.106 58 N CA 0.333 53.477 53.050 0.156 0.000 0.892 58 N CB -0.168 38.369 38.487 0.083 0.000 0.969 58 N HN 0.546 nan 8.380 nan 0.000 0.454 59 E N 0.884 121.060 120.200 -0.040 0.000 2.422 59 E HA 0.004 4.354 4.350 -0.000 0.000 0.260 59 E C -0.469 175.783 176.600 -0.580 0.000 1.108 59 E CA -0.010 56.234 56.400 -0.259 0.000 0.943 59 E CB 0.579 30.140 29.700 -0.233 0.000 0.961 59 E HN 0.080 nan 8.360 nan 0.000 0.443 60 D N 1.739 121.923 120.400 -0.360 0.000 2.383 60 D HA 0.073 4.713 4.640 -0.000 0.000 0.252 60 D C -0.433 175.648 176.300 -0.366 0.000 1.166 60 D CA 0.452 54.293 54.000 -0.265 0.000 0.879 60 D CB 0.428 41.164 40.800 -0.107 0.000 1.164 60 D HN 0.282 nan 8.370 nan 0.000 0.462 61 H N 0.260 119.366 119.070 0.059 0.000 2.469 61 H HA 0.455 5.011 4.556 0.000 0.000 0.342 61 H C -0.246 175.117 175.328 0.058 0.000 1.115 61 H CA -0.845 55.226 56.048 0.039 0.000 1.204 61 H CB 1.656 31.426 29.762 0.015 0.000 1.492 61 H HN 0.331 nan 8.280 nan 0.000 0.499 62 A N 2.274 125.185 122.820 0.151 0.000 2.395 62 A HA 0.160 4.480 4.320 -0.000 0.000 0.286 62 A C 0.755 178.399 177.584 0.100 0.000 1.193 62 A CA -0.403 51.690 52.037 0.093 0.000 0.852 62 A CB -0.521 18.508 19.000 0.047 0.000 1.118 62 A HN 0.823 nan 8.150 nan 0.000 0.524 63 C N 5.273 124.640 119.300 0.112 0.000 2.634 63 C HA 0.313 4.773 4.460 -0.000 0.000 0.418 63 C C -0.902 174.074 174.990 -0.024 0.000 1.373 63 C CA -1.141 57.935 59.018 0.097 0.000 1.756 63 C CB -0.160 27.675 27.740 0.157 0.000 2.589 63 C HN 0.763 nan 8.230 nan 0.000 0.602 64 P HA -0.006 nan 4.420 nan 0.000 0.234 64 P C 0.492 177.627 177.300 -0.275 0.000 1.167 64 P CA 1.185 64.161 63.100 -0.205 0.000 0.763 64 P CB 0.129 31.660 31.700 -0.281 0.000 0.835 65 N N -1.145 117.377 118.700 -0.297 0.000 2.518 65 N HA -0.052 4.688 4.740 -0.000 0.000 0.230 65 N C 1.693 177.133 175.510 -0.117 0.000 1.022 65 N CA 1.021 53.885 53.050 -0.309 0.000 1.172 65 N CB -1.217 37.020 38.487 -0.416 0.000 1.498 65 N HN 0.129 nan 8.380 nan 0.000 0.602 66 C N -1.021 118.272 119.300 -0.013 0.000 2.446 66 C HA 0.360 4.820 4.460 -0.000 0.000 0.277 66 C C 1.759 176.779 174.990 0.049 0.000 1.275 66 C CA 0.764 59.835 59.018 0.089 0.000 1.727 66 C CB -0.984 26.943 27.740 0.312 0.000 2.010 66 C HN 0.645 nan 8.230 nan 0.000 0.486 67 G N 0.037 108.857 108.800 0.033 0.000 2.179 67 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 67 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 67 G C -0.310 174.597 174.900 0.013 0.000 0.990 67 G CA 0.313 45.420 45.100 0.011 0.000 0.646 67 G HN 0.650 nan 8.290 nan 0.000 0.517 68 E N 1.359 121.573 120.200 0.023 0.000 2.366 68 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 68 E C -0.198 176.419 176.600 0.028 0.000 1.051 68 E CA -0.361 56.026 56.400 -0.023 0.000 0.884 68 E CB 0.463 30.090 29.700 -0.121 0.000 1.006 68 E HN 0.170 nan 8.360 nan 0.000 0.417 69 D N 3.408 123.811 120.400 0.005 0.000 2.608 69 D HA 0.090 4.731 4.640 -0.000 0.000 0.224 69 D C 0.073 176.403 176.300 0.050 0.000 1.123 69 D CA 0.288 54.306 54.000 0.029 0.000 1.030 69 D CB 0.094 40.890 40.800 -0.007 0.000 1.093 69 D HN 0.243 nan 8.370 nan 0.000 0.497 70 R N 0.097 120.665 120.500 0.112 0.000 2.592 70 R HA 0.171 4.511 4.340 -0.000 0.000 0.439 70 R C -0.453 175.980 176.300 0.222 0.000 0.995 70 R CA -0.238 55.949 56.100 0.145 0.000 1.141 70 R CB 1.226 31.613 30.300 0.145 0.000 1.495 70 R HN 0.007 nan 8.270 nan 0.000 0.579 71 V N 1.849 121.932 119.914 0.281 0.000 2.465 71 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 71 V C -0.094 176.260 176.094 0.434 0.000 1.045 71 V CA -0.136 62.396 62.300 0.386 0.000 0.938 71 V CB 1.523 33.626 31.823 0.467 0.000 0.986 71 V HN 0.143 nan 8.190 nan 0.000 0.467 72 D N 3.371 124.002 120.400 0.385 0.000 2.671 72 D HA 0.315 4.955 4.640 -0.000 0.000 0.232 72 D C -0.336 176.098 176.300 0.224 0.000 1.114 72 D CA -0.774 53.429 54.000 0.338 0.000 0.858 72 D CB 2.328 43.235 40.800 0.179 0.000 1.544 72 D HN 0.369 nan 8.370 nan 0.000 0.471 73 R N 1.077 121.599 120.500 0.036 0.000 2.489 73 R HA -0.008 4.332 4.340 -0.000 0.000 0.287 73 R C 0.615 176.682 176.300 -0.389 0.000 1.053 73 R CA 0.249 55.978 56.100 -0.618 0.000 1.036 73 R CB 0.564 30.454 30.300 -0.684 0.000 0.966 73 R HN 0.349 nan 8.270 nan 0.000 0.432 74 Q N 1.798 121.306 119.800 -0.486 0.000 2.350 74 Q HA 0.239 4.579 4.340 -0.000 0.000 0.225 74 Q C 0.445 176.274 176.000 -0.284 0.000 0.878 74 Q CA 0.721 56.350 55.803 -0.290 0.000 0.935 74 Q CB 1.763 30.363 28.738 -0.231 0.000 1.099 74 Q HN 0.906 nan 8.270 nan 0.000 0.527 75 G N -0.514 108.047 108.800 -0.398 0.000 2.435 75 G HA2 0.132 4.092 3.960 -0.000 0.000 0.296 75 G HA3 0.132 4.092 3.960 -0.000 0.000 0.296 75 G C -1.285 173.394 174.900 -0.367 0.000 1.240 75 G CA -0.643 44.277 45.100 -0.299 0.000 0.872 75 G HN -0.141 nan 8.290 nan 0.000 0.480 76 T N 1.308 115.704 114.554 -0.264 0.000 2.743 76 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 76 T C 1.415 175.942 174.700 -0.289 0.000 0.908 76 T CA 1.677 63.617 62.100 -0.267 0.000 1.092 76 T CB 0.331 69.093 68.868 -0.178 0.000 0.882 76 T HN 2.228 nan 8.240 nan 0.000 0.531 77 G N 3.782 112.378 108.800 -0.341 0.000 2.184 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 77 G C 0.154 174.867 174.900 -0.312 0.000 0.975 77 G CA -0.305 44.676 45.100 -0.199 0.000 0.642 77 G HN 0.702 nan 8.290 nan 0.000 0.536 78 I N -0.180 120.021 120.570 -0.616 0.000 2.354 78 I HA 0.599 4.769 4.170 -0.000 0.000 0.292 78 I C -0.072 175.417 176.117 -1.047 0.000 0.989 78 I CA -0.912 60.023 61.300 -0.609 0.000 1.188 78 I CB 0.864 38.634 38.000 -0.383 0.000 1.342 78 I HN 0.108 nan 8.210 nan 0.000 0.457 79 W N 4.814 125.795 121.300 -0.532 0.000 2.864 79 W HA 0.674 5.334 4.660 -0.000 0.000 0.343 79 W C -0.463 175.811 176.519 -0.407 0.000 1.109 79 W CA -0.524 56.475 57.345 -0.577 0.000 1.192 79 W CB 1.384 30.229 29.460 -1.026 0.000 1.426 79 W HN 0.310 nan 8.180 nan 0.000 0.529 80 Q N 1.474 121.342 119.800 0.114 0.000 2.320 80 Q HA 0.426 4.766 4.340 -0.000 0.000 0.272 80 Q C -1.475 174.701 176.000 0.293 0.000 1.023 80 Q CA -0.695 55.229 55.803 0.203 0.000 0.855 80 Q CB 2.336 31.122 28.738 0.080 0.000 1.367 80 Q HN 0.724 nan 8.270 nan 0.000 0.406 81 C N 2.846 122.352 119.300 0.343 0.000 2.415 81 C HA 0.367 4.827 4.460 -0.000 0.000 0.369 81 C C 1.742 176.869 174.990 0.229 0.000 1.279 81 C CA 0.375 59.580 59.018 0.311 0.000 1.886 81 C CB -0.236 27.706 27.740 0.336 0.000 2.468 81 C HN 0.936 nan 8.230 nan 0.000 0.553 82 S N 4.296 120.122 115.700 0.211 0.000 2.481 82 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 82 S C 1.336 176.057 174.600 0.203 0.000 0.996 82 S CA 0.752 59.053 58.200 0.169 0.000 0.942 82 S CB -0.418 62.868 63.200 0.143 0.000 0.768 82 S HN 0.954 nan 8.310 nan 0.000 0.520 83 Y N 2.516 122.869 120.300 0.089 0.000 2.170 83 Y HA 0.033 4.583 4.550 -0.000 0.000 0.280 83 Y C 2.655 178.596 175.900 0.068 0.000 1.097 83 Y CA 0.833 58.974 58.100 0.068 0.000 1.087 83 Y CB -0.897 37.600 38.460 0.061 0.000 1.016 83 Y HN 0.494 nan 8.280 nan 0.000 0.485 84 C N -0.410 118.832 119.300 -0.097 0.000 2.791 84 C HA 0.319 4.779 4.460 -0.000 0.000 0.270 84 C C 0.411 175.403 174.990 0.004 0.000 1.257 84 C CA 0.187 59.097 59.018 -0.179 0.000 1.699 84 C CB -0.814 26.843 27.740 -0.137 0.000 1.904 84 C HN 0.655 nan 8.230 nan 0.000 0.603 85 D N -1.866 118.588 120.400 0.091 0.000 3.077 85 D HA -0.216 4.424 4.640 -0.000 0.000 0.212 85 D C -0.228 176.193 176.300 0.201 0.000 1.125 85 D CA 1.304 55.378 54.000 0.122 0.000 0.970 85 D CB -2.069 38.770 40.800 0.065 0.000 1.110 85 D HN 0.750 nan 8.370 nan 0.000 0.419 86 Y N 1.954 122.316 120.300 0.103 0.000 2.754 86 Y HA 0.175 4.725 4.550 0.000 0.000 0.349 86 Y C 0.647 176.726 175.900 0.298 0.000 1.179 86 Y CA 0.126 58.309 58.100 0.138 0.000 1.538 86 Y CB 0.224 38.723 38.460 0.065 0.000 1.200 86 Y HN -0.137 nan 8.280 nan 0.000 0.522 87 K N 7.965 128.356 120.400 -0.015 0.000 2.240 87 K HA 0.446 4.766 4.320 -0.000 0.000 0.271 87 K C -1.352 175.169 176.600 -0.131 0.000 1.018 87 K CA -0.454 55.819 56.287 -0.023 0.000 0.874 87 K CB 0.447 32.934 32.500 -0.021 0.000 1.098 87 K HN 0.626 nan 8.250 nan 0.000 0.458 88 F N -0.606 119.150 119.950 -0.323 0.000 2.715 88 F HA 0.485 5.012 4.527 -0.000 0.000 0.318 88 F C -0.344 175.440 175.800 -0.026 0.000 1.141 88 F CA -1.215 56.618 58.000 -0.277 0.000 0.950 88 F CB 0.967 39.685 39.000 -0.471 0.000 1.374 88 F HN 0.373 nan 8.300 nan 0.000 0.477 89 T N -0.994 113.593 114.554 0.055 0.000 2.918 89 T HA 0.854 5.204 4.350 -0.000 0.000 0.283 89 T C -0.142 174.622 174.700 0.106 0.000 1.001 89 T CA 0.046 62.164 62.100 0.030 0.000 1.041 89 T CB 1.213 70.107 68.868 0.043 0.000 1.028 89 T HN 1.647 nan 8.240 nan 0.000 0.511 90 G N -0.489 108.394 108.800 0.138 0.000 2.430 90 G HA2 0.575 4.535 3.960 -0.000 0.000 0.300 90 G HA3 0.575 4.535 3.960 -0.000 0.000 0.300 90 G C -0.057 174.939 174.900 0.161 0.000 1.330 90 G CA -0.473 44.684 45.100 0.095 0.000 0.813 90 G HN 0.974 nan 8.290 nan 0.000 0.487 91 G N -0.450 108.391 108.800 0.067 0.000 2.670 91 G HA2 0.373 4.333 3.960 -0.000 0.000 0.233 91 G HA3 0.373 4.333 3.960 -0.000 0.000 0.233 91 G C 1.284 176.255 174.900 0.118 0.000 1.251 91 G CA 0.799 45.935 45.100 0.059 0.000 0.849 91 G HN 0.999 nan 8.290 nan 0.000 0.588 92 S N 0.191 115.799 115.700 -0.153 0.000 2.399 92 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 92 S C 1.407 175.703 174.600 -0.507 0.000 1.022 92 S CA 1.672 59.573 58.200 -0.499 0.000 0.983 92 S CB -0.249 62.362 63.200 -0.982 0.000 0.803 92 S HN 0.673 nan 8.310 nan 0.000 0.480 93 Y N 0.103 120.552 120.300 0.250 0.000 2.432 93 Y HA 0.394 4.944 4.550 -0.000 0.000 0.252 93 Y C 0.272 176.410 175.900 0.396 0.000 1.097 93 Y CA -0.555 57.725 58.100 0.301 0.000 1.250 93 Y CB 0.533 39.085 38.460 0.153 0.000 1.245 93 Y HN -0.063 nan 8.280 nan 0.000 0.522 94 K N 1.638 122.206 120.400 0.280 0.000 2.318 94 K HA 0.280 4.600 4.320 -0.000 0.000 0.249 94 K C -2.313 173.894 176.600 -0.657 0.000 0.942 94 K CA -2.104 54.066 56.287 -0.195 0.000 0.808 94 K CB 2.156 34.595 32.500 -0.101 0.000 1.189 94 K HN -0.305 nan 8.250 nan 0.000 0.428 95 P HA -0.134 nan 4.420 nan 0.000 0.221 95 P C -0.576 176.392 177.300 -0.554 0.000 1.150 95 P CA 1.215 63.362 63.100 -1.589 0.000 0.800 95 P CB 0.486 31.360 31.700 -1.377 0.000 0.787 96 E N -0.331 119.658 120.200 -0.351 0.000 2.222 96 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 96 E C -0.214 176.331 176.600 -0.091 0.000 0.884 96 E CA -0.602 55.713 56.400 -0.142 0.000 0.764 96 E CB 1.954 31.600 29.700 -0.090 0.000 1.169 96 E HN -0.010 nan 8.360 nan 0.000 0.413 97 T N -0.793 113.736 114.554 -0.042 0.000 2.940 97 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 97 T C -2.166 172.531 174.700 -0.005 0.000 1.033 97 T CA -2.211 59.880 62.100 -0.015 0.000 1.033 97 T CB 1.753 70.621 68.868 -0.000 0.000 1.079 97 T HN 0.028 nan 8.240 nan 0.000 0.496 98 P HA 0.020 nan 4.420 nan 0.000 0.218 98 P C 1.720 179.024 177.300 0.006 0.000 1.148 98 P CA 1.218 64.322 63.100 0.006 0.000 0.822 98 P CB -0.279 31.427 31.700 0.011 0.000 0.784 99 G N -0.645 108.159 108.800 0.008 0.000 2.403 99 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 99 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 99 G C 1.747 176.652 174.900 0.008 0.000 1.154 99 G CA 0.765 45.870 45.100 0.008 0.000 0.784 99 G HN 0.349 nan 8.290 nan 0.000 0.538 100 G N 0.741 109.546 108.800 0.007 0.000 2.408 100 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 100 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 100 G C 1.684 176.589 174.900 0.008 0.000 1.150 100 G CA 0.721 45.827 45.100 0.010 0.000 0.776 100 G HN 0.458 nan 8.290 nan 0.000 0.542 101 K N 0.072 120.474 120.400 0.003 0.000 2.574 101 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 101 K C 2.204 178.806 176.600 0.003 0.000 1.035 101 K CA 0.886 57.174 56.287 0.001 0.000 0.982 101 K CB 0.068 32.567 32.500 -0.002 0.000 0.795 101 K HN 0.198 nan 8.250 nan 0.000 0.491 102 T N 0.219 114.776 114.554 0.005 0.000 3.010 102 T HA -0.030 4.320 4.350 -0.000 0.000 0.252 102 T C 1.867 176.571 174.700 0.006 0.000 1.047 102 T CA 0.466 62.569 62.100 0.005 0.000 1.140 102 T CB 0.145 69.016 68.868 0.006 0.000 0.885 102 T HN -0.077 nan 8.240 nan 0.000 0.464 103 V N 2.110 122.028 119.914 0.008 0.000 2.453 103 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 103 V C 2.468 178.567 176.094 0.007 0.000 1.068 103 V CA 1.665 63.970 62.300 0.009 0.000 1.070 103 V CB -0.743 31.088 31.823 0.013 0.000 0.664 103 V HN 0.400 nan 8.190 nan 0.000 0.461 104 R N 0.120 120.624 120.500 0.005 0.000 2.064 104 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 104 R C 2.572 178.873 176.300 0.001 0.000 1.144 104 R CA 1.458 57.560 56.100 0.003 0.000 0.932 104 R CB -0.451 29.849 30.300 0.000 0.000 0.833 104 R HN 0.401 nan 8.270 nan 0.000 0.429 105 R N 0.882 121.383 120.500 0.001 0.000 2.174 105 R HA -0.125 4.215 4.340 -0.000 0.000 0.253 105 R C 1.109 177.409 176.300 0.001 0.000 1.165 105 R CA 1.550 57.651 56.100 0.001 0.000 0.984 105 R CB -0.353 29.948 30.300 0.001 0.000 0.873 105 R HN 0.294 nan 8.270 nan 0.000 0.456 106 S N 0.000 115.701 115.700 0.002 0.000 2.498 106 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 106 S CA 0.000 58.202 58.200 0.003 0.000 1.107 106 S CB 0.000 63.202 63.200 0.003 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517