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 1dq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEDGYIADGD NcTYIcTFNN YcHALcTDKK GDSGAcDWWV PYGVVcWcED DATA SEQUENCE LPTPVPIRGS GKcR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.946 3.960 -0.023 0.000 0.244 1 G C 0.000 174.855 174.900 -0.074 0.000 0.946 1 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 2 E N 1.247 121.387 120.200 -0.100 0.000 2.195 2 E HA 0.639 4.975 4.350 -0.023 0.000 0.271 2 E C -1.830 174.654 176.600 -0.193 0.000 0.923 2 E CA -0.789 55.544 56.400 -0.112 0.000 0.790 2 E CB 2.354 31.998 29.700 -0.094 0.000 1.155 2 E HN 0.103 nan 8.360 nan 0.000 0.402 3 D N 0.985 121.263 120.400 -0.203 0.000 2.168 3 D HA 0.680 5.306 4.640 -0.023 0.000 0.246 3 D C -0.205 175.838 176.300 -0.428 0.000 1.050 3 D CA 0.118 53.878 54.000 -0.400 0.000 0.857 3 D CB 1.789 42.459 40.800 -0.216 0.000 1.169 3 D HN 0.727 nan 8.370 nan 0.000 0.453 4 G N 0.383 108.707 108.800 -0.792 0.000 2.322 4 G HA2 0.187 4.134 3.960 -0.023 0.000 0.295 4 G HA3 0.187 4.134 3.960 -0.023 0.000 0.295 4 G C -1.789 172.696 174.900 -0.692 0.000 1.369 4 G CA -0.991 43.747 45.100 -0.603 0.000 0.821 4 G HN 0.298 nan 8.290 nan 0.000 0.536 5 Y N 0.734 120.957 120.300 -0.130 0.000 2.539 5 Y HA 0.384 4.921 4.550 -0.021 0.000 0.352 5 Y C 1.498 177.343 175.900 -0.092 0.000 1.004 5 Y CA -0.342 57.722 58.100 -0.059 0.000 1.278 5 Y CB 0.727 39.221 38.460 0.056 0.000 1.136 5 Y HN 0.531 nan 8.280 nan 0.000 0.528 6 I N 3.329 123.891 120.570 -0.013 0.000 2.880 6 I HA 0.176 4.333 4.170 -0.023 0.000 0.296 6 I C 0.152 176.357 176.117 0.147 0.000 1.220 6 I CA 0.494 61.782 61.300 -0.020 0.000 1.435 6 I CB 0.221 38.132 38.000 -0.148 0.000 1.339 6 I HN 0.756 nan 8.210 nan 0.000 0.583 7 A N 5.657 128.563 122.820 0.144 0.000 2.530 7 A HA 0.598 4.904 4.320 -0.023 0.000 0.288 7 A C -1.305 176.410 177.584 0.217 0.000 1.172 7 A CA -0.670 51.478 52.037 0.185 0.000 0.733 7 A CB 1.141 20.154 19.000 0.022 0.000 1.320 7 A HN 0.753 nan 8.150 nan 0.000 0.419 8 D N -0.865 119.596 120.400 0.102 0.000 2.466 8 D HA 0.422 5.048 4.640 -0.023 0.000 0.262 8 D C 1.147 177.462 176.300 0.025 0.000 1.177 8 D CA 0.155 54.203 54.000 0.080 0.000 1.035 8 D CB 0.326 41.121 40.800 -0.008 0.000 1.105 8 D HN 0.632 nan 8.370 nan 0.000 0.551 9 G N -1.062 107.751 108.800 0.021 0.000 2.687 9 G HA2 -0.112 3.834 3.960 -0.023 0.000 0.209 9 G HA3 -0.112 3.834 3.960 -0.023 0.000 0.209 9 G C 0.072 174.968 174.900 -0.006 0.000 1.146 9 G CA 0.262 45.365 45.100 0.006 0.000 0.787 9 G HN 0.459 nan 8.290 nan 0.000 0.532 10 D N -0.252 120.138 120.400 -0.017 0.000 2.720 10 D HA 0.093 4.719 4.640 -0.023 0.000 0.285 10 D C 0.702 176.981 176.300 -0.034 0.000 1.359 10 D CA -0.528 53.458 54.000 -0.024 0.000 0.818 10 D CB -0.584 40.200 40.800 -0.027 0.000 1.108 10 D HN 0.284 nan 8.370 nan 0.000 0.474 11 N N 0.371 119.050 118.700 -0.035 0.000 2.740 11 N HA -0.192 4.534 4.740 -0.023 0.000 0.248 11 N C -1.071 174.386 175.510 -0.088 0.000 1.062 11 N CA 0.235 53.254 53.050 -0.052 0.000 0.704 11 N CB -0.972 37.494 38.487 -0.035 0.000 0.968 11 N HN 0.189 nan 8.380 nan 0.000 0.547 12 c N 0.571 119.111 118.600 -0.100 0.000 2.369 12 c HA 0.480 5.037 4.570 -0.023 0.000 0.322 12 c C 1.039 175.026 174.090 -0.171 0.000 1.258 12 c CA -0.753 55.490 56.329 -0.143 0.000 1.487 12 c CB 0.882 43.304 42.510 -0.147 0.000 2.165 12 c HN 0.419 nan 8.230 nan 0.000 0.483 13 T N -0.203 114.248 114.554 -0.171 0.000 2.732 13 T HA 0.396 4.732 4.350 -0.023 0.000 0.287 13 T C -0.847 173.799 174.700 -0.089 0.000 0.993 13 T CA -0.044 62.019 62.100 -0.063 0.000 0.966 13 T CB 0.381 69.193 68.868 -0.093 0.000 1.047 13 T HN 0.538 nan 8.240 nan 0.000 0.527 14 Y N -0.162 120.162 120.300 0.039 0.000 2.335 14 Y HA 0.459 4.995 4.550 -0.023 0.000 0.338 14 Y C 0.539 176.526 175.900 0.144 0.000 0.977 14 Y CA -1.523 56.632 58.100 0.091 0.000 1.114 14 Y CB 0.845 39.350 38.460 0.075 0.000 1.182 14 Y HN 0.441 nan 8.280 nan 0.000 0.463 15 I N 4.057 124.775 120.570 0.245 0.000 2.696 15 I HA 0.185 4.342 4.170 -0.023 0.000 0.284 15 I C 0.512 176.827 176.117 0.330 0.000 1.129 15 I CA -0.003 61.429 61.300 0.219 0.000 1.410 15 I CB 0.229 38.307 38.000 0.131 0.000 1.399 15 I HN 0.835 nan 8.210 nan 0.000 0.579 16 c N 2.828 121.593 118.600 0.275 0.000 3.314 16 c HA 0.719 5.276 4.570 -0.023 0.000 0.344 16 c C 0.541 174.761 174.090 0.217 0.000 1.461 16 c CA -0.321 56.208 56.329 0.334 0.000 1.249 16 c CB 1.692 44.467 42.510 0.443 0.000 1.632 16 c HN 0.827 nan 8.230 nan 0.000 0.452 17 T N -0.866 113.812 114.554 0.206 0.000 3.254 17 T HA 0.345 4.682 4.350 -0.023 0.000 0.267 17 T C -0.424 174.239 174.700 -0.062 0.000 0.946 17 T CA 0.535 62.649 62.100 0.023 0.000 0.991 17 T CB -0.089 68.618 68.868 -0.268 0.000 1.205 17 T HN 0.604 nan 8.240 nan 0.000 0.494 18 F N 2.111 122.206 119.950 0.241 0.000 2.450 18 F HA 0.496 5.008 4.527 -0.024 0.000 0.332 18 F C 1.242 177.126 175.800 0.141 0.000 1.093 18 F CA -1.119 56.992 58.000 0.185 0.000 1.003 18 F CB 0.836 39.927 39.000 0.152 0.000 1.151 18 F HN -0.068 nan 8.300 nan 0.000 0.474 19 N N 0.985 119.821 118.700 0.227 0.000 2.166 19 N HA -0.233 4.493 4.740 -0.023 0.000 0.186 19 N C 1.626 177.239 175.510 0.172 0.000 1.019 19 N CA 1.105 54.224 53.050 0.115 0.000 0.856 19 N CB -0.197 38.302 38.487 0.020 0.000 0.993 19 N HN 0.706 nan 8.380 nan 0.000 0.426 20 N N 0.039 118.860 118.700 0.201 0.000 2.061 20 N HA -0.283 4.444 4.740 -0.023 0.000 0.193 20 N C 1.860 177.507 175.510 0.228 0.000 1.030 20 N CA 1.123 54.274 53.050 0.169 0.000 0.856 20 N CB -0.120 38.433 38.487 0.110 0.000 1.023 20 N HN 0.258 nan 8.380 nan 0.000 0.424 21 Y N 1.637 122.020 120.300 0.138 0.000 2.081 21 Y HA -0.267 4.271 4.550 -0.019 0.000 0.280 21 Y C 2.493 178.446 175.900 0.089 0.000 1.163 21 Y CA 1.417 59.585 58.100 0.114 0.000 1.135 21 Y CB -0.953 37.600 38.460 0.156 0.000 0.970 21 Y HN 0.224 nan 8.280 nan 0.000 0.498 22 c N -0.244 118.279 118.600 -0.129 0.000 2.425 22 c HA -0.169 4.387 4.570 -0.023 0.000 0.277 22 c C 2.591 176.596 174.090 -0.142 0.000 1.280 22 c CA 1.522 57.686 56.329 -0.274 0.000 1.744 22 c CB -1.769 40.699 42.510 -0.070 0.000 1.989 22 c HN 0.756 nan 8.230 nan 0.000 0.491 23 H N 1.314 120.335 119.070 -0.081 0.000 2.352 23 H HA -0.073 4.471 4.556 -0.020 0.000 0.299 23 H C 2.167 177.444 175.328 -0.084 0.000 1.097 23 H CA 2.125 58.137 56.048 -0.059 0.000 1.311 23 H CB -0.237 29.516 29.762 -0.014 0.000 1.377 23 H HN 0.375 nan 8.280 nan 0.000 0.504 24 A N 0.470 123.268 122.820 -0.035 0.000 1.845 24 A HA -0.145 4.161 4.320 -0.023 0.000 0.215 24 A C 2.416 179.889 177.584 -0.185 0.000 1.195 24 A CA 1.646 53.635 52.037 -0.079 0.000 0.616 24 A CB -1.144 17.870 19.000 0.023 0.000 0.832 24 A HN 0.459 nan 8.150 nan 0.000 0.443 25 L N 0.024 121.088 121.223 -0.265 0.000 2.013 25 L HA -0.237 4.089 4.340 -0.023 0.000 0.212 25 L C 2.559 179.238 176.870 -0.319 0.000 1.073 25 L CA 2.413 57.046 54.840 -0.345 0.000 0.753 25 L CB -0.928 40.786 42.059 -0.574 0.000 0.890 25 L HN 0.516 nan 8.230 nan 0.000 0.432 26 c N -0.983 117.425 118.600 -0.319 0.000 2.432 26 c HA -0.157 4.399 4.570 -0.023 0.000 0.277 26 c C 2.828 176.749 174.090 -0.283 0.000 1.249 26 c CA 1.362 57.513 56.329 -0.297 0.000 1.725 26 c CB -1.479 40.864 42.510 -0.278 0.000 2.028 26 c HN 0.775 nan 8.230 nan 0.000 0.477 27 T N -0.532 113.820 114.554 -0.338 0.000 2.746 27 T HA -0.193 4.143 4.350 -0.023 0.000 0.267 27 T C 1.252 175.839 174.700 -0.189 0.000 1.039 27 T CA 1.909 63.836 62.100 -0.288 0.000 1.142 27 T CB -0.549 68.111 68.868 -0.347 0.000 0.866 27 T HN 0.409 nan 8.240 nan 0.000 0.444 28 D N 1.547 121.843 120.400 -0.172 0.000 2.182 28 D HA -0.066 4.560 4.640 -0.023 0.000 0.201 28 D C 1.622 177.848 176.300 -0.123 0.000 0.986 28 D CA 0.932 54.857 54.000 -0.125 0.000 0.847 28 D CB -0.085 40.648 40.800 -0.111 0.000 0.942 28 D HN 0.398 nan 8.370 nan 0.000 0.467 29 K N 0.893 121.200 120.400 -0.155 0.000 2.504 29 K HA 0.047 4.353 4.320 -0.023 0.000 0.199 29 K C 0.441 176.962 176.600 -0.130 0.000 1.028 29 K CA -0.091 56.111 56.287 -0.142 0.000 1.164 29 K CB 0.542 32.939 32.500 -0.173 0.000 0.877 29 K HN -0.000 nan 8.250 nan 0.000 0.508 30 K N -1.212 119.113 120.400 -0.125 0.000 3.391 30 K HA -0.121 4.185 4.320 -0.023 0.000 0.307 30 K C 0.582 177.107 176.600 -0.124 0.000 1.304 30 K CA 1.022 57.243 56.287 -0.109 0.000 0.904 30 K CB -2.300 30.148 32.500 -0.087 0.000 1.293 30 K HN 0.473 nan 8.250 nan 0.000 0.470 31 G N 0.641 109.345 108.800 -0.161 0.000 2.616 31 G HA2 0.264 4.210 3.960 -0.023 0.000 0.268 31 G HA3 0.264 4.210 3.960 -0.023 0.000 0.268 31 G C 0.654 175.463 174.900 -0.151 0.000 1.213 31 G CA -0.103 44.893 45.100 -0.174 0.000 0.926 31 G HN -0.032 nan 8.290 nan 0.000 0.523 32 D N -1.207 119.119 120.400 -0.122 0.000 2.137 32 D HA 0.129 4.756 4.640 -0.023 0.000 0.202 32 D C 1.484 177.754 176.300 -0.050 0.000 0.970 32 D CA 1.633 55.593 54.000 -0.066 0.000 0.837 32 D CB 0.279 41.063 40.800 -0.028 0.000 0.981 32 D HN 0.522 nan 8.370 nan 0.000 0.475 33 S N -2.316 113.345 115.700 -0.065 0.000 2.655 33 S HA 0.709 5.165 4.470 -0.023 0.000 0.266 33 S C -0.421 174.188 174.600 0.014 0.000 1.149 33 S CA -0.567 57.638 58.200 0.007 0.000 0.818 33 S CB 1.649 65.032 63.200 0.305 0.000 1.130 33 S HN 0.172 nan 8.310 nan 0.000 0.476 34 G N -0.633 108.284 108.800 0.196 0.000 2.692 34 G HA2 0.949 4.895 3.960 -0.023 0.000 0.291 34 G HA3 0.949 4.895 3.960 -0.023 0.000 0.291 34 G C -1.095 173.933 174.900 0.214 0.000 1.423 34 G CA -0.332 44.852 45.100 0.141 0.000 0.843 34 G HN 1.665 nan 8.290 nan 0.000 0.486 35 A N -1.119 121.813 122.820 0.186 0.000 2.606 35 A HA 0.645 4.952 4.320 -0.023 0.000 0.293 35 A C -0.977 176.635 177.584 0.046 0.000 1.082 35 A CA -0.409 51.677 52.037 0.082 0.000 0.685 35 A CB 1.346 20.357 19.000 0.018 0.000 1.284 35 A HN 1.789 nan 8.150 nan 0.000 0.408 36 c N 1.553 120.108 118.600 -0.076 0.000 2.265 36 c HA 0.567 5.123 4.570 -0.023 0.000 0.332 36 c C -0.435 173.460 174.090 -0.325 0.000 1.248 36 c CA -0.400 55.865 56.329 -0.108 0.000 1.727 36 c CB -0.838 41.623 42.510 -0.082 0.000 2.348 36 c HN 0.732 nan 8.230 nan 0.000 0.519 37 D N 5.352 125.687 120.400 -0.110 0.000 2.380 37 D HA 0.136 4.763 4.640 -0.023 0.000 0.230 37 D C 0.736 176.941 176.300 -0.158 0.000 1.154 37 D CA -0.285 53.633 54.000 -0.138 0.000 0.859 37 D CB 0.410 41.313 40.800 0.170 0.000 1.045 37 D HN 0.747 nan 8.370 nan 0.000 0.495 38 W N 2.765 123.808 121.300 -0.428 0.000 2.402 38 W HA -0.038 4.610 4.660 -0.021 0.000 0.286 38 W C 0.434 176.426 176.519 -0.878 0.000 1.221 38 W CA -0.144 56.675 57.345 -0.875 0.000 1.257 38 W CB -0.505 28.052 29.460 -1.505 0.000 1.120 38 W HN 0.513 nan 8.180 nan 0.000 0.551 39 W N 0.736 122.169 121.300 0.223 0.000 2.374 39 W HA 0.467 5.114 4.660 -0.022 0.000 0.302 39 W C -0.691 175.860 176.519 0.052 0.000 0.942 39 W CA -0.482 56.932 57.345 0.115 0.000 1.666 39 W CB -0.023 29.496 29.460 0.097 0.000 1.593 39 W HN -0.532 nan 8.180 nan 0.000 0.412 40 V N 2.146 122.157 119.914 0.162 0.000 3.019 40 V HA 0.377 4.483 4.120 -0.023 0.000 0.317 40 V C -1.557 174.438 176.094 -0.166 0.000 1.094 40 V CA -1.992 60.296 62.300 -0.019 0.000 1.000 40 V CB 2.182 33.944 31.823 -0.102 0.000 1.060 40 V HN 0.058 nan 8.190 nan 0.000 0.443 41 P HA -0.014 nan 4.420 nan 0.000 0.230 41 P C 0.186 177.115 177.300 -0.618 0.000 1.158 41 P CA 1.128 63.875 63.100 -0.588 0.000 0.769 41 P CB -0.037 31.194 31.700 -0.783 0.000 0.807 42 Y N -2.286 117.974 120.300 -0.068 0.000 2.467 42 Y HA 0.480 5.017 4.550 -0.021 0.000 0.250 42 Y C 1.588 177.479 175.900 -0.015 0.000 1.155 42 Y CA 0.097 58.167 58.100 -0.050 0.000 1.249 42 Y CB 0.035 38.441 38.460 -0.091 0.000 1.146 42 Y HN -0.058 nan 8.280 nan 0.000 0.524 43 G N 0.060 108.908 108.800 0.081 0.000 2.384 43 G HA2 -0.156 3.791 3.960 -0.023 0.000 0.200 43 G HA3 -0.156 3.791 3.960 -0.023 0.000 0.200 43 G C -1.326 173.633 174.900 0.099 0.000 1.205 43 G CA -0.684 44.476 45.100 0.100 0.000 1.116 43 G HN -0.052 nan 8.290 nan 0.000 0.547 44 V N 1.799 121.769 119.914 0.092 0.000 2.339 44 V HA 0.538 4.644 4.120 -0.023 0.000 0.261 44 V C 0.921 177.102 176.094 0.144 0.000 1.058 44 V CA 0.316 62.677 62.300 0.101 0.000 0.897 44 V CB -0.025 31.865 31.823 0.113 0.000 1.052 44 V HN 1.671 nan 8.190 nan 0.000 0.480 45 V N 1.918 121.928 119.914 0.160 0.000 3.040 45 V HA 0.626 4.732 4.120 -0.023 0.000 0.312 45 V C -0.032 176.232 176.094 0.283 0.000 1.115 45 V CA -0.997 61.433 62.300 0.217 0.000 0.998 45 V CB 1.616 33.552 31.823 0.188 0.000 1.042 45 V HN 0.636 nan 8.190 nan 0.000 0.433 46 c N 2.752 121.516 118.600 0.273 0.000 2.632 46 c HA 0.433 4.990 4.570 -0.023 0.000 0.415 46 c C -0.202 174.075 174.090 0.312 0.000 1.332 46 c CA 0.127 56.582 56.329 0.210 0.000 1.874 46 c CB -0.621 41.905 42.510 0.027 0.000 2.596 46 c HN 0.967 nan 8.230 nan 0.000 0.590 47 W N 3.523 124.845 121.300 0.037 0.000 2.573 47 W HA 0.609 5.262 4.660 -0.011 0.000 0.326 47 W C -0.816 175.618 176.519 -0.143 0.000 1.049 47 W CA -0.312 56.955 57.345 -0.129 0.000 1.220 47 W CB 0.975 30.307 29.460 -0.212 0.000 1.373 47 W HN 0.624 nan 8.180 nan 0.000 0.507 48 c N 4.513 122.627 118.600 -0.810 0.000 2.561 48 c HA 0.458 5.014 4.570 -0.023 0.000 0.319 48 c C -0.211 173.172 174.090 -1.177 0.000 1.198 48 c CA -0.769 55.149 56.329 -0.684 0.000 1.665 48 c CB 1.577 43.806 42.510 -0.467 0.000 2.258 48 c HN 0.642 nan 8.230 nan 0.000 0.493 49 E N 1.455 121.278 120.200 -0.627 0.000 2.175 49 E HA 0.220 4.556 4.350 -0.023 0.000 0.278 49 E C -0.810 175.629 176.600 -0.267 0.000 0.969 49 E CA -0.181 55.954 56.400 -0.442 0.000 0.796 49 E CB 0.586 30.297 29.700 0.018 0.000 1.104 49 E HN 0.750 nan 8.360 nan 0.000 0.395 50 D N 2.526 122.791 120.400 -0.226 0.000 2.803 50 D HA -0.217 4.410 4.640 -0.023 0.000 0.233 50 D C -0.753 175.445 176.300 -0.170 0.000 1.182 50 D CA 0.602 54.511 54.000 -0.152 0.000 0.726 50 D CB -0.887 39.860 40.800 -0.088 0.000 0.987 50 D HN 0.260 nan 8.370 nan 0.000 0.412 51 L N 0.602 121.698 121.223 -0.212 0.000 2.312 51 L HA 0.451 4.777 4.340 -0.023 0.000 0.281 51 L C -2.086 174.700 176.870 -0.140 0.000 1.070 51 L CA -1.418 53.307 54.840 -0.193 0.000 0.805 51 L CB 0.998 42.912 42.059 -0.240 0.000 1.174 51 L HN -0.178 nan 8.230 nan 0.000 0.434 52 P HA 0.142 nan 4.420 nan 0.000 0.271 52 P C 0.416 177.669 177.300 -0.077 0.000 1.233 52 P CA -0.056 62.994 63.100 -0.085 0.000 0.789 52 P CB 0.394 32.049 31.700 -0.074 0.000 0.951 53 T N -2.515 112.004 114.554 -0.060 0.000 2.951 53 T HA -0.008 4.328 4.350 -0.023 0.000 0.268 53 T C -1.008 173.666 174.700 -0.045 0.000 1.073 53 T CA 1.026 63.096 62.100 -0.050 0.000 1.134 53 T CB -2.151 66.694 68.868 -0.038 0.000 0.884 53 T HN 0.294 nan 8.240 nan 0.000 0.479 54 P HA 0.134 nan 4.420 nan 0.000 0.225 54 P C -0.160 177.115 177.300 -0.041 0.000 1.148 54 P CA 0.433 63.510 63.100 -0.038 0.000 0.779 54 P CB -0.066 31.611 31.700 -0.038 0.000 0.780 55 V N 1.108 120.989 119.914 -0.055 0.000 2.398 55 V HA 0.302 4.408 4.120 -0.023 0.000 0.286 55 V C -2.239 173.821 176.094 -0.056 0.000 1.026 55 V CA -2.198 60.067 62.300 -0.059 0.000 0.868 55 V CB 1.365 33.136 31.823 -0.087 0.000 0.982 55 V HN -0.101 nan 8.190 nan 0.000 0.443 56 P HA 0.436 nan 4.420 nan 0.000 0.272 56 P C -0.640 176.642 177.300 -0.031 0.000 1.230 56 P CA -0.151 62.934 63.100 -0.026 0.000 0.788 56 P CB 0.601 32.296 31.700 -0.007 0.000 0.949 57 I N -2.549 118.004 120.570 -0.027 0.000 2.865 57 I HA 0.678 4.834 4.170 -0.023 0.000 0.302 57 I C -0.237 175.876 176.117 -0.007 0.000 1.140 57 I CA -1.904 59.383 61.300 -0.021 0.000 1.021 57 I CB 2.230 40.201 38.000 -0.048 0.000 1.233 57 I HN -0.019 nan 8.210 nan 0.000 0.427 58 R N 2.683 123.176 120.500 -0.012 0.000 2.523 58 R HA 0.438 4.764 4.340 -0.023 0.000 0.281 58 R C -0.093 176.199 176.300 -0.015 0.000 0.969 58 R CA 1.038 57.079 56.100 -0.099 0.000 1.093 58 R CB 0.052 30.137 30.300 -0.359 0.000 0.917 58 R HN 0.979 nan 8.270 nan 0.000 0.408 59 G N 1.345 110.136 108.800 -0.015 0.000 2.788 59 G HA2 0.351 4.298 3.960 -0.023 0.000 0.293 59 G HA3 0.351 4.298 3.960 -0.023 0.000 0.293 59 G C -1.131 173.803 174.900 0.058 0.000 1.305 59 G CA -0.670 44.451 45.100 0.036 0.000 1.005 59 G HN 0.649 nan 8.290 nan 0.000 0.496 60 S N -0.913 114.829 115.700 0.071 0.000 2.549 60 S HA 0.520 4.977 4.470 -0.023 0.000 0.286 60 S C 0.855 175.490 174.600 0.059 0.000 1.314 60 S CA 1.324 59.571 58.200 0.079 0.000 1.062 60 S CB -0.216 63.023 63.200 0.065 0.000 0.865 60 S HN 2.308 nan 8.310 nan 0.000 0.498 61 G N 4.267 113.109 108.800 0.069 0.000 2.342 61 G HA2 -0.036 3.910 3.960 -0.023 0.000 0.220 61 G HA3 -0.036 3.910 3.960 -0.023 0.000 0.220 61 G C -1.552 173.379 174.900 0.051 0.000 1.243 61 G CA -0.724 44.406 45.100 0.050 0.000 1.083 61 G HN 0.787 nan 8.290 nan 0.000 0.500 62 K N -0.942 119.477 120.400 0.032 0.000 2.087 62 K HA 0.650 4.957 4.320 -0.023 0.000 0.255 62 K C 0.155 176.759 176.600 0.007 0.000 0.988 62 K CA -0.011 56.291 56.287 0.025 0.000 0.915 62 K CB 1.538 34.049 32.500 0.019 0.000 1.043 62 K HN 1.125 nan 8.250 nan 0.000 0.457 63 c N 3.780 122.382 118.600 0.002 0.000 2.264 63 c HA 0.717 5.273 4.570 -0.023 0.000 0.324 63 c C -0.451 173.629 174.090 -0.015 0.000 1.267 63 c CA -0.571 55.747 56.329 -0.020 0.000 1.618 63 c CB -0.526 41.966 42.510 -0.031 0.000 2.278 63 c HN 0.855 nan 8.230 nan 0.000 0.499 64 R N 0.000 120.489 120.500 -0.018 0.000 2.786 64 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 64 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 64 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535