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 3ccm_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 0.000 174.512 174.600 -0.147 0.000 0.000 34 S CA 0.000 58.156 58.200 -0.073 0.000 0.000 34 S CB 0.000 63.163 63.200 -0.061 0.000 0.000 35 S N 1.999 117.631 115.700 -0.113 0.000 2.786 35 S HA 0.296 4.766 4.470 -0.000 0.000 0.223 35 S C 1.649 176.195 174.600 -0.091 0.000 0.956 35 S CA 0.502 58.598 58.200 -0.174 0.000 0.961 35 S CB -0.253 63.020 63.200 0.122 0.000 0.784 35 S HN 0.753 nan 8.310 nan 0.000 0.519 36 G N 2.455 111.203 108.800 -0.085 0.000 2.598 36 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 36 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 36 G C 1.442 176.314 174.900 -0.045 0.000 1.131 36 G CA -0.042 45.038 45.100 -0.032 0.000 0.785 36 G HN 0.639 nan 8.290 nan 0.000 0.539 37 R N -0.742 119.670 120.500 -0.146 0.000 2.235 37 R HA 0.195 4.535 4.340 -0.000 0.000 0.213 37 R C 1.645 177.954 176.300 0.014 0.000 1.059 37 R CA 0.509 56.536 56.100 -0.122 0.000 0.997 37 R CB -0.533 29.635 30.300 -0.221 0.000 0.884 37 R HN 0.396 nan 8.270 nan 0.000 0.462 38 F N 1.684 121.678 119.950 0.073 0.000 2.615 38 F HA 0.174 4.701 4.527 0.000 0.000 0.297 38 F C 1.748 177.522 175.800 -0.045 0.000 1.124 38 F CA 0.156 58.222 58.000 0.109 0.000 1.451 38 F CB 0.175 39.307 39.000 0.220 0.000 1.103 38 F HN 0.371 nan 8.300 nan 0.000 0.569 39 G N 1.081 109.961 108.800 0.134 0.000 2.552 39 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.265 39 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.265 39 G C 0.592 175.488 174.900 -0.006 0.000 1.234 39 G CA -0.166 44.953 45.100 0.032 0.000 0.944 39 G HN 0.472 nan 8.290 nan 0.000 0.568 40 A N 0.281 123.068 122.820 -0.055 0.000 2.310 40 A HA 0.511 4.831 4.320 -0.000 0.000 0.230 40 A C 1.250 178.741 177.584 -0.154 0.000 1.294 40 A CA 1.018 53.012 52.037 -0.071 0.000 0.898 40 A CB -0.309 18.658 19.000 -0.054 0.000 0.917 40 A HN 0.591 nan 8.150 nan 0.000 0.491 41 R N -2.341 117.982 120.500 -0.295 0.000 2.758 41 R HA 0.570 4.910 4.340 -0.000 0.000 0.265 41 R C -0.065 175.856 176.300 -0.632 0.000 1.016 41 R CA -0.579 55.145 56.100 -0.627 0.000 1.040 41 R CB 0.442 30.025 30.300 -1.195 0.000 1.152 41 R HN 0.424 nan 8.270 nan 0.000 0.503 42 Y N -1.049 119.196 120.300 -0.092 0.000 3.707 42 Y HA -0.345 4.205 4.550 -0.000 0.000 0.395 42 Y C 0.878 176.726 175.900 -0.088 0.000 1.233 42 Y CA 0.776 58.794 58.100 -0.135 0.000 2.151 42 Y CB -1.599 36.689 38.460 -0.287 0.000 0.880 42 Y HN 1.044 nan 8.280 nan 0.000 0.464 43 G N -0.231 108.595 108.800 0.043 0.000 2.612 43 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 43 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 43 G C 0.042 174.970 174.900 0.047 0.000 1.274 43 G CA -0.271 44.848 45.100 0.032 0.000 0.849 43 G HN 0.267 nan 8.290 nan 0.000 0.595 44 R N -0.246 120.275 120.500 0.035 0.000 2.070 44 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 44 R C 2.705 179.031 176.300 0.043 0.000 1.138 44 R CA 1.882 58.006 56.100 0.040 0.000 0.936 44 R CB -0.774 29.542 30.300 0.027 0.000 0.839 44 R HN 0.387 nan 8.270 nan 0.000 0.429 45 V N 0.981 120.913 119.914 0.029 0.000 2.252 45 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 45 V C 2.378 178.485 176.094 0.022 0.000 1.056 45 V CA 2.149 64.462 62.300 0.022 0.000 1.022 45 V CB -0.485 31.345 31.823 0.011 0.000 0.641 45 V HN 0.342 nan 8.190 nan 0.000 0.445 46 S N -0.068 115.640 115.700 0.014 0.000 2.353 46 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 46 S C 1.904 176.534 174.600 0.049 0.000 1.035 46 S CA 2.014 60.208 58.200 -0.010 0.000 1.025 46 S CB -0.360 62.797 63.200 -0.071 0.000 0.902 46 S HN 0.771 nan 8.310 nan 0.000 0.440 47 R N 1.020 121.589 120.500 0.114 0.000 2.313 47 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 47 R C 2.008 178.403 176.300 0.157 0.000 0.958 47 R CA 0.485 56.737 56.100 0.252 0.000 1.047 47 R CB -0.116 30.427 30.300 0.405 0.000 0.955 47 R HN 0.243 nan 8.270 nan 0.000 0.481 48 R N 1.109 121.663 120.500 0.090 0.000 2.075 48 R HA 0.104 4.444 4.340 -0.000 0.000 0.220 48 R C 1.905 178.231 176.300 0.043 0.000 1.118 48 R CA 0.462 56.597 56.100 0.058 0.000 0.986 48 R CB 0.081 30.405 30.300 0.040 0.000 0.884 48 R HN 0.168 nan 8.270 nan 0.000 0.439 49 R N 0.086 120.605 120.500 0.032 0.000 2.075 49 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 49 R C 2.251 178.548 176.300 -0.004 0.000 1.126 49 R CA 1.458 57.562 56.100 0.006 0.000 0.963 49 R CB -0.240 30.053 30.300 -0.011 0.000 0.858 49 R HN 0.088 nan 8.270 nan 0.000 0.435 50 V N 1.060 120.994 119.914 0.035 0.000 2.332 50 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 50 V C 2.433 178.543 176.094 0.025 0.000 1.055 50 V CA 1.999 64.326 62.300 0.045 0.000 1.038 50 V CB -0.727 31.232 31.823 0.226 0.000 0.651 50 V HN 0.414 nan 8.190 nan 0.000 0.450 51 A N -0.084 122.765 122.820 0.047 0.000 1.845 51 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 51 A C 2.177 179.771 177.584 0.017 0.000 1.195 51 A CA 1.975 54.027 52.037 0.025 0.000 0.616 51 A CB -0.561 18.460 19.000 0.036 0.000 0.832 51 A HN 0.615 nan 8.150 nan 0.000 0.443 52 E N -0.372 119.839 120.200 0.019 0.000 2.077 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 52 E C 1.930 178.543 176.600 0.022 0.000 0.989 52 E CA 1.269 57.681 56.400 0.020 0.000 0.800 52 E CB -0.314 29.397 29.700 0.018 0.000 0.746 52 E HN 0.693 nan 8.360 nan 0.000 0.452 53 I N 1.209 121.777 120.570 -0.003 0.000 2.202 53 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 53 I C 2.197 178.334 176.117 0.032 0.000 1.091 53 I CA 1.251 62.542 61.300 -0.015 0.000 1.368 53 I CB -0.189 37.717 38.000 -0.157 0.000 1.058 53 I HN 0.083 nan 8.210 nan 0.000 0.410 54 E N -0.073 120.135 120.200 0.014 0.000 2.208 54 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 54 E C 2.211 178.854 176.600 0.070 0.000 0.988 54 E CA 1.017 57.446 56.400 0.049 0.000 0.828 54 E CB -0.016 29.690 29.700 0.010 0.000 0.763 54 E HN 0.316 nan 8.360 nan 0.000 0.478 55 S N 1.093 116.824 115.700 0.051 0.000 2.348 55 S HA -0.237 4.233 4.470 -0.000 0.000 0.221 55 S C 2.042 176.688 174.600 0.077 0.000 1.033 55 S CA 1.567 59.796 58.200 0.049 0.000 1.010 55 S CB -0.060 63.159 63.200 0.033 0.000 0.891 55 S HN 0.303 nan 8.310 nan 0.000 0.442 56 E N 0.017 120.277 120.200 0.099 0.000 2.106 56 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 56 E C 2.172 178.936 176.600 0.274 0.000 0.984 56 E CA 1.075 57.562 56.400 0.146 0.000 0.806 56 E CB -0.266 29.510 29.700 0.127 0.000 0.750 56 E HN 0.646 nan 8.360 nan 0.000 0.458 57 M N 0.591 120.355 119.600 0.274 0.000 2.159 57 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 57 M C 0.956 177.547 176.300 0.485 0.000 1.063 57 M CA 1.451 56.997 55.300 0.410 0.000 1.110 57 M CB 0.074 32.881 32.600 0.344 0.000 1.374 57 M HN 0.021 nan 8.290 nan 0.000 0.411 58 N N 0.801 119.660 118.700 0.265 0.000 2.422 58 N HA 0.037 4.777 4.740 -0.000 0.000 0.181 58 N C -0.112 175.428 175.510 0.050 0.000 1.080 58 N CA 0.301 53.455 53.050 0.173 0.000 0.893 58 N CB -0.099 38.442 38.487 0.091 0.000 0.973 58 N HN 0.526 nan 8.380 nan 0.000 0.456 59 E N 0.870 121.042 120.200 -0.047 0.000 2.455 59 E HA -0.026 4.324 4.350 -0.000 0.000 0.259 59 E C -0.544 175.721 176.600 -0.560 0.000 1.245 59 E CA 0.220 56.470 56.400 -0.250 0.000 1.013 59 E CB 0.411 29.986 29.700 -0.209 0.000 0.978 59 E HN 0.107 nan 8.360 nan 0.000 0.479 60 D N 1.472 121.650 120.400 -0.370 0.000 2.325 60 D HA 0.111 4.751 4.640 -0.000 0.000 0.251 60 D C -0.477 175.618 176.300 -0.342 0.000 1.196 60 D CA 0.182 54.013 54.000 -0.282 0.000 0.866 60 D CB 0.389 41.121 40.800 -0.114 0.000 1.101 60 D HN 0.263 nan 8.370 nan 0.000 0.476 61 H N 0.521 119.618 119.070 0.044 0.000 2.467 61 H HA 0.419 4.975 4.556 0.000 0.000 0.326 61 H C 0.033 175.383 175.328 0.038 0.000 1.094 61 H CA -0.788 55.269 56.048 0.015 0.000 1.253 61 H CB 1.388 31.132 29.762 -0.030 0.000 1.439 61 H HN 0.335 nan 8.280 nan 0.000 0.479 62 A N 2.760 125.652 122.820 0.119 0.000 2.438 62 A HA 0.102 4.422 4.320 -0.000 0.000 0.280 62 A C 0.838 178.465 177.584 0.071 0.000 1.160 62 A CA -0.373 51.706 52.037 0.069 0.000 0.821 62 A CB -0.568 18.448 19.000 0.028 0.000 1.101 62 A HN 0.873 nan 8.150 nan 0.000 0.515 63 C N 5.376 124.728 119.300 0.086 0.000 2.611 63 C HA 0.246 4.706 4.460 -0.000 0.000 0.416 63 C C -0.662 174.299 174.990 -0.049 0.000 1.366 63 C CA -0.955 58.103 59.018 0.068 0.000 1.761 63 C CB -0.128 27.692 27.740 0.134 0.000 2.619 63 C HN 0.790 nan 8.230 nan 0.000 0.606 64 P HA -0.036 nan 4.420 nan 0.000 0.217 64 P C 1.070 178.237 177.300 -0.222 0.000 1.151 64 P CA 1.220 64.191 63.100 -0.215 0.000 0.828 64 P CB 0.084 31.583 31.700 -0.336 0.000 0.788 65 N N -0.476 118.041 118.700 -0.306 0.000 2.054 65 N HA -0.082 4.658 4.740 -0.000 0.000 0.193 65 N C 1.054 176.473 175.510 -0.151 0.000 1.066 65 N CA 1.138 53.974 53.050 -0.357 0.000 0.853 65 N CB -1.125 37.043 38.487 -0.531 0.000 1.048 65 N HN 0.218 nan 8.380 nan 0.000 0.431 66 C N -1.983 117.287 119.300 -0.050 0.000 2.672 66 C HA 0.730 5.190 4.460 -0.000 0.000 0.317 66 C C 1.851 176.852 174.990 0.018 0.000 2.142 66 C CA -0.102 58.936 59.018 0.034 0.000 1.910 66 C CB 0.086 27.937 27.740 0.185 0.000 1.919 66 C HN 0.434 nan 8.230 nan 0.000 0.515 67 G N -0.926 107.891 108.800 0.029 0.000 3.228 67 G HA2 0.299 4.259 3.960 -0.000 0.000 0.245 67 G HA3 0.299 4.259 3.960 -0.000 0.000 0.245 67 G C 0.122 175.019 174.900 -0.004 0.000 1.051 67 G CA 0.072 45.173 45.100 0.001 0.000 0.809 67 G HN 0.722 nan 8.290 nan 0.000 0.531 68 E N 1.491 121.689 120.200 -0.004 0.000 2.413 68 E HA 0.166 4.516 4.350 -0.000 0.000 0.263 68 E C -0.333 176.275 176.600 0.012 0.000 1.015 68 E CA -0.004 56.370 56.400 -0.044 0.000 0.916 68 E CB 0.673 30.287 29.700 -0.143 0.000 0.947 68 E HN 0.014 nan 8.360 nan 0.000 0.440 69 D N 3.601 123.996 120.400 -0.008 0.000 2.845 69 D HA 0.068 4.708 4.640 -0.000 0.000 0.235 69 D C 0.087 176.408 176.300 0.036 0.000 1.158 69 D CA 0.217 54.226 54.000 0.014 0.000 0.990 69 D CB 0.060 40.848 40.800 -0.019 0.000 1.094 69 D HN 0.194 nan 8.370 nan 0.000 0.486 70 R N 0.052 120.607 120.500 0.092 0.000 2.662 70 R HA 0.201 4.541 4.340 -0.000 0.000 0.396 70 R C -0.413 176.011 176.300 0.207 0.000 1.096 70 R CA -0.264 55.913 56.100 0.128 0.000 1.081 70 R CB 1.223 31.603 30.300 0.134 0.000 1.382 70 R HN -0.027 nan 8.270 nan 0.000 0.580 71 V N 1.774 121.845 119.914 0.261 0.000 2.407 71 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 71 V C -0.097 176.266 176.094 0.448 0.000 1.037 71 V CA -0.258 62.269 62.300 0.379 0.000 0.900 71 V CB 1.585 33.684 31.823 0.461 0.000 0.983 71 V HN 0.152 nan 8.190 nan 0.000 0.459 72 D N 3.291 123.931 120.400 0.399 0.000 2.419 72 D HA 0.388 5.028 4.640 -0.000 0.000 0.234 72 D C -0.275 176.193 176.300 0.281 0.000 1.014 72 D CA -0.727 53.491 54.000 0.362 0.000 0.919 72 D CB 2.181 43.093 40.800 0.187 0.000 1.366 72 D HN 0.350 nan 8.370 nan 0.000 0.490 73 R N 0.755 121.288 120.500 0.056 0.000 2.441 73 R HA 0.084 4.424 4.340 -0.000 0.000 0.284 73 R C 0.409 176.503 176.300 -0.344 0.000 1.070 73 R CA -0.076 55.684 56.100 -0.567 0.000 1.047 73 R CB 0.641 30.516 30.300 -0.707 0.000 1.016 73 R HN 0.298 nan 8.270 nan 0.000 0.477 74 Q N 1.514 121.056 119.800 -0.429 0.000 2.316 74 Q HA 0.276 4.616 4.340 -0.000 0.000 0.235 74 Q C 0.393 176.236 176.000 -0.261 0.000 0.863 74 Q CA 0.549 56.197 55.803 -0.258 0.000 0.939 74 Q CB 1.868 30.482 28.738 -0.208 0.000 1.108 74 Q HN 0.891 nan 8.270 nan 0.000 0.522 75 G N -0.355 108.223 108.800 -0.371 0.000 2.335 75 G HA2 0.126 4.086 3.960 -0.000 0.000 0.291 75 G HA3 0.126 4.086 3.960 -0.000 0.000 0.291 75 G C -1.279 173.394 174.900 -0.377 0.000 1.261 75 G CA -0.740 44.185 45.100 -0.293 0.000 0.871 75 G HN -0.171 nan 8.290 nan 0.000 0.491 76 T N 1.307 115.696 114.554 -0.275 0.000 2.761 76 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 76 T C 1.516 176.026 174.700 -0.316 0.000 0.931 76 T CA 1.945 63.872 62.100 -0.288 0.000 1.164 76 T CB 0.231 68.981 68.868 -0.196 0.000 0.876 76 T HN 2.275 nan 8.240 nan 0.000 0.534 77 G N 3.831 112.400 108.800 -0.384 0.000 2.168 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 77 G C 0.143 174.817 174.900 -0.377 0.000 0.977 77 G CA -0.218 44.726 45.100 -0.260 0.000 0.659 77 G HN 0.724 nan 8.290 nan 0.000 0.533 78 I N -0.393 119.776 120.570 -0.668 0.000 2.362 78 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 78 I C -0.147 175.381 176.117 -0.982 0.000 0.994 78 I CA -0.978 59.953 61.300 -0.614 0.000 1.158 78 I CB 0.962 38.732 38.000 -0.383 0.000 1.315 78 I HN 0.093 nan 8.210 nan 0.000 0.451 79 W N 4.820 125.783 121.300 -0.562 0.000 2.781 79 W HA 0.687 5.347 4.660 -0.000 0.000 0.345 79 W C -0.347 175.932 176.519 -0.401 0.000 1.085 79 W CA -0.525 56.466 57.345 -0.590 0.000 1.198 79 W CB 1.395 30.221 29.460 -1.056 0.000 1.423 79 W HN 0.327 nan 8.180 nan 0.000 0.532 80 Q N 1.349 121.227 119.800 0.129 0.000 2.340 80 Q HA 0.458 4.798 4.340 -0.000 0.000 0.276 80 Q C -1.531 174.643 176.000 0.290 0.000 1.048 80 Q CA -0.707 55.212 55.803 0.193 0.000 0.832 80 Q CB 2.447 31.231 28.738 0.077 0.000 1.373 80 Q HN 0.704 nan 8.270 nan 0.000 0.409 81 C N 2.504 121.999 119.300 0.325 0.000 2.347 81 C HA 0.391 4.851 4.460 -0.000 0.000 0.353 81 C C 1.720 176.847 174.990 0.228 0.000 1.273 81 C CA 0.266 59.466 59.018 0.303 0.000 1.861 81 C CB -0.085 27.856 27.740 0.335 0.000 2.420 81 C HN 0.957 nan 8.230 nan 0.000 0.542 82 S N 4.228 120.054 115.700 0.209 0.000 2.481 82 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 82 S C 1.363 176.087 174.600 0.207 0.000 0.996 82 S CA 0.754 59.056 58.200 0.171 0.000 0.942 82 S CB -0.404 62.882 63.200 0.143 0.000 0.768 82 S HN 0.941 nan 8.310 nan 0.000 0.520 83 Y N 2.575 122.927 120.300 0.087 0.000 2.159 83 Y HA 0.005 4.555 4.550 -0.000 0.000 0.285 83 Y C 2.691 178.632 175.900 0.068 0.000 1.106 83 Y CA 0.881 59.022 58.100 0.067 0.000 1.095 83 Y CB -0.919 37.577 38.460 0.060 0.000 1.015 83 Y HN 0.497 nan 8.280 nan 0.000 0.491 84 C N -0.490 118.791 119.300 -0.032 0.000 2.697 84 C HA 0.287 4.747 4.460 -0.000 0.000 0.267 84 C C 0.351 175.358 174.990 0.028 0.000 1.278 84 C CA 0.146 59.091 59.018 -0.121 0.000 1.708 84 C CB -0.826 26.871 27.740 -0.072 0.000 1.860 84 C HN 0.650 nan 8.230 nan 0.000 0.589 85 D N -1.650 118.812 120.400 0.105 0.000 3.068 85 D HA -0.212 4.428 4.640 -0.000 0.000 0.218 85 D C -0.319 176.100 176.300 0.198 0.000 1.145 85 D CA 1.192 55.267 54.000 0.125 0.000 0.896 85 D CB -2.007 38.834 40.800 0.068 0.000 1.105 85 D HN 0.757 nan 8.370 nan 0.000 0.423 86 Y N 1.883 122.249 120.300 0.111 0.000 2.587 86 Y HA 0.249 4.799 4.550 -0.000 0.000 0.344 86 Y C 0.587 176.655 175.900 0.280 0.000 1.061 86 Y CA -0.139 58.049 58.100 0.147 0.000 1.370 86 Y CB 0.328 38.846 38.460 0.097 0.000 1.163 86 Y HN -0.154 nan 8.280 nan 0.000 0.527 87 K N 8.014 128.358 120.400 -0.093 0.000 2.234 87 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 87 K C -1.360 175.094 176.600 -0.243 0.000 1.038 87 K CA -0.409 55.816 56.287 -0.103 0.000 0.888 87 K CB 0.342 32.809 32.500 -0.054 0.000 1.091 87 K HN 0.627 nan 8.250 nan 0.000 0.467 88 F N -0.351 119.375 119.950 -0.374 0.000 2.664 88 F HA 0.509 5.036 4.527 -0.000 0.000 0.317 88 F C -0.421 175.367 175.800 -0.021 0.000 1.108 88 F CA -1.162 56.660 58.000 -0.297 0.000 0.957 88 F CB 1.047 39.781 39.000 -0.443 0.000 1.365 88 F HN 0.354 nan 8.300 nan 0.000 0.475 89 T N -0.900 113.678 114.554 0.039 0.000 2.928 89 T HA 0.864 5.214 4.350 -0.000 0.000 0.284 89 T C -0.149 174.626 174.700 0.124 0.000 1.008 89 T CA 0.053 62.163 62.100 0.018 0.000 1.057 89 T CB 1.259 70.152 68.868 0.041 0.000 1.018 89 T HN 1.466 nan 8.240 nan 0.000 0.493 90 G N 0.036 108.935 108.800 0.165 0.000 2.578 90 G HA2 0.645 4.605 3.960 -0.000 0.000 0.302 90 G HA3 0.645 4.605 3.960 -0.000 0.000 0.302 90 G C -0.006 174.998 174.900 0.174 0.000 1.243 90 G CA -0.447 44.738 45.100 0.142 0.000 0.843 90 G HN 0.969 nan 8.290 nan 0.000 0.486 91 G N -0.622 108.253 108.800 0.125 0.000 2.684 91 G HA2 0.392 4.352 3.960 -0.000 0.000 0.255 91 G HA3 0.392 4.352 3.960 -0.000 0.000 0.255 91 G C 1.149 176.122 174.900 0.121 0.000 1.219 91 G CA 0.838 45.990 45.100 0.088 0.000 0.901 91 G HN 0.728 nan 8.290 nan 0.000 0.548 92 S N -0.824 114.791 115.700 -0.141 0.000 2.387 92 S HA -0.044 4.426 4.470 -0.000 0.000 0.226 92 S C 1.526 175.830 174.600 -0.492 0.000 1.026 92 S CA 1.300 59.208 58.200 -0.486 0.000 0.972 92 S CB -0.237 62.390 63.200 -0.956 0.000 0.814 92 S HN 0.617 nan 8.310 nan 0.000 0.477 93 Y N 0.390 120.823 120.300 0.221 0.000 2.430 93 Y HA 0.398 4.948 4.550 -0.000 0.000 0.254 93 Y C 0.380 176.493 175.900 0.356 0.000 1.088 93 Y CA -0.441 57.815 58.100 0.260 0.000 1.267 93 Y CB 0.515 39.058 38.460 0.138 0.000 1.204 93 Y HN -0.081 nan 8.280 nan 0.000 0.515 94 K N 1.465 122.042 120.400 0.294 0.000 2.318 94 K HA 0.276 4.596 4.320 -0.000 0.000 0.249 94 K C -2.312 173.970 176.600 -0.529 0.000 0.942 94 K CA -2.072 54.132 56.287 -0.140 0.000 0.808 94 K CB 2.109 34.566 32.500 -0.071 0.000 1.189 94 K HN -0.309 nan 8.250 nan 0.000 0.428 95 P HA -0.083 nan 4.420 nan 0.000 0.229 95 P C -0.725 176.284 177.300 -0.485 0.000 1.160 95 P CA 0.978 63.161 63.100 -1.529 0.000 0.777 95 P CB 0.510 31.305 31.700 -1.508 0.000 0.814 96 E N -0.419 119.603 120.200 -0.296 0.000 2.278 96 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 96 E C -0.332 176.230 176.600 -0.062 0.000 0.890 96 E CA -0.571 55.764 56.400 -0.108 0.000 0.770 96 E CB 1.981 31.637 29.700 -0.072 0.000 1.212 96 E HN -0.063 nan 8.360 nan 0.000 0.415 97 T N -0.757 113.785 114.554 -0.020 0.000 2.944 97 T HA 0.360 4.710 4.350 -0.000 0.000 0.284 97 T C -2.056 172.648 174.700 0.006 0.000 1.010 97 T CA -2.087 60.014 62.100 0.002 0.000 1.025 97 T CB 1.650 70.527 68.868 0.015 0.000 1.079 97 T HN 0.027 nan 8.240 nan 0.000 0.516 98 P HA 0.027 nan 4.420 nan 0.000 0.218 98 P C 1.724 179.031 177.300 0.011 0.000 1.148 98 P CA 1.187 64.294 63.100 0.012 0.000 0.822 98 P CB -0.315 31.394 31.700 0.016 0.000 0.784 99 G N -0.484 108.324 108.800 0.014 0.000 2.394 99 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 99 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 99 G C 1.779 176.687 174.900 0.013 0.000 1.165 99 G CA 0.774 45.882 45.100 0.014 0.000 0.784 99 G HN 0.347 nan 8.290 nan 0.000 0.535 100 G N 0.686 109.494 108.800 0.015 0.000 2.432 100 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 100 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 100 G C 1.771 176.680 174.900 0.014 0.000 1.135 100 G CA 0.949 46.060 45.100 0.018 0.000 0.767 100 G HN 0.475 nan 8.290 nan 0.000 0.550 101 K N -0.123 120.282 120.400 0.008 0.000 2.288 101 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 101 K C 2.568 179.171 176.600 0.006 0.000 1.048 101 K CA 1.201 57.491 56.287 0.005 0.000 0.956 101 K CB -0.072 32.429 32.500 0.002 0.000 0.746 101 K HN 0.171 nan 8.250 nan 0.000 0.461 102 T N 0.917 115.476 114.554 0.007 0.000 2.904 102 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 102 T C 1.954 176.659 174.700 0.007 0.000 1.059 102 T CA 0.826 62.931 62.100 0.007 0.000 1.137 102 T CB -0.061 68.812 68.868 0.008 0.000 0.879 102 T HN -0.062 nan 8.240 nan 0.000 0.467 103 V N 1.917 121.836 119.914 0.010 0.000 2.324 103 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 103 V C 2.558 178.657 176.094 0.008 0.000 1.060 103 V CA 1.721 64.028 62.300 0.011 0.000 1.042 103 V CB -0.652 31.180 31.823 0.015 0.000 0.650 103 V HN 0.438 nan 8.190 nan 0.000 0.450 104 R N -0.208 120.296 120.500 0.007 0.000 2.080 104 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 104 R C 2.507 178.808 176.300 0.002 0.000 1.137 104 R CA 1.828 57.930 56.100 0.003 0.000 0.943 104 R CB -0.487 29.813 30.300 0.000 0.000 0.846 104 R HN 0.492 nan 8.270 nan 0.000 0.431 105 R N 0.970 121.471 120.500 0.002 0.000 2.196 105 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 105 R C 1.535 177.836 176.300 0.002 0.000 1.108 105 R CA 1.842 57.942 56.100 0.001 0.000 0.884 105 R CB -0.768 29.534 30.300 0.002 0.000 0.839 105 R HN 0.290 nan 8.270 nan 0.000 0.431 106 S N 0.000 115.702 115.700 0.003 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 0.004 0.000 0.593 106 S HN 0.000 nan 8.310 nan 0.000 0.517