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 1t7e_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKSH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcHNS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.057 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 2 R N 0.372 120.818 120.500 -0.090 0.000 2.680 2 R HA 0.630 4.970 4.340 -0.000 0.000 0.269 2 R C -1.988 174.198 176.300 -0.191 0.000 1.026 2 R CA -0.479 55.560 56.100 -0.101 0.000 0.889 2 R CB 1.890 32.137 30.300 -0.088 0.000 1.241 2 R HN 0.718 nan 8.270 nan 0.000 0.463 3 D N 0.753 121.035 120.400 -0.197 0.000 2.264 3 D HA 0.687 5.327 4.640 -0.000 0.000 0.250 3 D C -0.438 175.361 176.300 -0.835 0.000 1.113 3 D CA 0.279 54.014 54.000 -0.441 0.000 0.871 3 D CB 1.677 42.430 40.800 -0.080 0.000 1.167 3 D HN 0.758 nan 8.370 nan 0.000 0.447 4 A N 1.756 123.674 122.820 -1.504 0.000 2.567 4 A HA 0.410 4.730 4.320 -0.000 0.000 0.291 4 A C -1.763 175.181 177.584 -1.067 0.000 1.048 4 A CA -0.846 50.467 52.037 -1.206 0.000 0.661 4 A CB 0.443 19.184 19.000 -0.431 0.000 1.288 4 A HN 0.354 nan 8.150 nan 0.000 0.424 5 Y N 0.865 121.001 120.300 -0.272 0.000 2.480 5 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 5 Y C 0.917 176.760 175.900 -0.096 0.000 1.031 5 Y CA 0.235 58.313 58.100 -0.036 0.000 1.295 5 Y CB 0.664 39.216 38.460 0.153 0.000 1.162 5 Y HN 0.602 nan 8.280 nan 0.000 0.523 6 I N 3.481 124.065 120.570 0.024 0.000 2.692 6 I HA 0.316 4.485 4.170 -0.000 0.000 0.284 6 I C 0.040 176.265 176.117 0.180 0.000 1.159 6 I CA 0.058 61.370 61.300 0.021 0.000 1.423 6 I CB 0.375 38.318 38.000 -0.094 0.000 1.380 6 I HN 0.716 nan 8.210 nan 0.000 0.580 7 A N 7.714 130.609 122.820 0.126 0.000 2.330 7 A HA 0.691 5.011 4.320 -0.000 0.000 0.329 7 A C -0.992 176.640 177.584 0.081 0.000 1.135 7 A CA -0.794 51.286 52.037 0.072 0.000 0.817 7 A CB 1.132 20.103 19.000 -0.049 0.000 1.269 7 A HN 0.750 nan 8.150 nan 0.000 0.469 8 K N 0.194 120.503 120.400 -0.152 0.000 2.328 8 K HA 0.663 4.982 4.320 -0.000 0.000 0.246 8 K C -0.170 176.318 176.600 -0.187 0.000 0.955 8 K CA -0.434 55.720 56.287 -0.222 0.000 0.817 8 K CB 1.654 33.815 32.500 -0.564 0.000 1.208 8 K HN 0.479 nan 8.250 nan 0.000 0.432 9 S N 0.737 116.354 115.700 -0.138 0.000 2.552 9 S HA -0.106 4.363 4.470 -0.000 0.000 0.289 9 S C -0.645 173.885 174.600 -0.117 0.000 1.304 9 S CA -0.086 58.041 58.200 -0.121 0.000 1.063 9 S CB -0.206 62.950 63.200 -0.072 0.000 0.848 9 S HN 0.720 nan 8.310 nan 0.000 0.499 10 H N 4.297 123.191 119.070 -0.293 0.000 2.673 10 H HA 0.345 4.901 4.556 -0.000 0.000 0.293 10 H C 0.338 175.469 175.328 -0.328 0.000 1.065 10 H CA 0.051 55.890 56.048 -0.349 0.000 1.236 10 H CB -0.296 29.104 29.762 -0.604 0.000 1.389 10 H HN 0.987 nan 8.280 nan 0.000 0.481 11 N N 3.827 122.400 118.700 -0.212 0.000 2.756 11 N HA -0.187 4.552 4.740 -0.000 0.000 0.248 11 N C -1.341 174.072 175.510 -0.161 0.000 1.062 11 N CA 0.348 53.301 53.050 -0.162 0.000 0.696 11 N CB -1.019 37.425 38.487 -0.071 0.000 0.946 11 N HN 0.392 nan 8.380 nan 0.000 0.548 12 c N 0.536 119.028 118.600 -0.179 0.000 2.507 12 c HA 0.671 5.241 4.570 -0.000 0.000 0.319 12 c C 1.035 175.007 174.090 -0.197 0.000 1.208 12 c CA -1.014 55.201 56.329 -0.190 0.000 1.619 12 c CB 1.052 43.453 42.510 -0.182 0.000 2.230 12 c HN 0.276 nan 8.230 nan 0.000 0.492 13 V N 0.551 120.355 119.914 -0.184 0.000 3.133 13 V HA 0.394 4.514 4.120 -0.000 0.000 0.305 13 V C -0.928 175.145 176.094 -0.035 0.000 1.084 13 V CA -0.340 61.914 62.300 -0.076 0.000 1.089 13 V CB 0.276 32.024 31.823 -0.126 0.000 1.073 13 V HN 0.734 nan 8.190 nan 0.000 0.477 14 Y N 1.262 121.571 120.300 0.015 0.000 2.504 14 Y HA 0.372 4.922 4.550 -0.000 0.000 0.351 14 Y C 0.996 176.948 175.900 0.087 0.000 0.988 14 Y CA -0.161 57.981 58.100 0.069 0.000 1.239 14 Y CB 0.029 38.552 38.460 0.106 0.000 1.128 14 Y HN 0.728 nan 8.280 nan 0.000 0.525 15 E N 3.082 123.364 120.200 0.138 0.000 2.415 15 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 15 E C -0.353 176.300 176.600 0.088 0.000 1.038 15 E CA 0.059 56.489 56.400 0.050 0.000 0.921 15 E CB 0.487 30.168 29.700 -0.031 0.000 0.950 15 E HN 0.722 nan 8.360 nan 0.000 0.438 16 c N -1.017 117.575 118.600 -0.013 0.000 3.321 16 c HA 0.835 5.405 4.570 -0.000 0.000 0.329 16 c C 0.461 174.447 174.090 -0.172 0.000 1.394 16 c CA -0.058 56.277 56.329 0.010 0.000 1.291 16 c CB 0.916 43.553 42.510 0.212 0.000 1.606 16 c HN 0.769 nan 8.230 nan 0.000 0.463 17 A N 0.418 123.225 122.820 -0.020 0.000 1.852 17 A HA 0.523 4.843 4.320 -0.000 0.000 0.205 17 A C 0.705 178.558 177.584 0.449 0.000 1.757 17 A CA -0.081 52.023 52.037 0.111 0.000 1.088 17 A CB 0.120 19.214 19.000 0.156 0.000 1.079 17 A HN 0.835 nan 8.150 nan 0.000 0.524 18 R N 0.732 121.414 120.500 0.304 0.000 2.540 18 R HA 0.352 4.692 4.340 -0.000 0.000 0.287 18 R C -0.063 176.424 176.300 0.311 0.000 0.980 18 R CA -0.727 55.555 56.100 0.303 0.000 0.966 18 R CB 0.662 31.087 30.300 0.208 0.000 1.106 18 R HN 0.288 nan 8.270 nan 0.000 0.480 19 N N 1.748 120.616 118.700 0.279 0.000 2.120 19 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 19 N C 1.399 177.028 175.510 0.198 0.000 1.024 19 N CA 1.302 54.508 53.050 0.259 0.000 0.852 19 N CB 0.045 38.667 38.487 0.225 0.000 1.003 19 N HN 0.650 nan 8.380 nan 0.000 0.424 20 E N -0.325 119.977 120.200 0.170 0.000 2.153 20 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 20 E C 1.794 178.471 176.600 0.128 0.000 0.988 20 E CA 0.716 57.192 56.400 0.127 0.000 0.811 20 E CB -0.123 29.646 29.700 0.114 0.000 0.746 20 E HN 0.420 nan 8.360 nan 0.000 0.466 21 Y N 0.617 120.953 120.300 0.060 0.000 2.145 21 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 21 Y C 2.205 178.112 175.900 0.012 0.000 1.145 21 Y CA 1.720 59.842 58.100 0.037 0.000 1.148 21 Y CB -0.686 37.805 38.460 0.051 0.000 0.981 21 Y HN 0.161 nan 8.280 nan 0.000 0.507 22 c N 0.341 118.876 118.600 -0.107 0.000 2.440 22 c HA -0.115 4.454 4.570 -0.000 0.000 0.278 22 c C 2.599 176.585 174.090 -0.173 0.000 1.295 22 c CA 1.374 57.572 56.329 -0.218 0.000 1.738 22 c CB -1.687 40.823 42.510 0.000 0.000 1.987 22 c HN 0.719 nan 8.230 nan 0.000 0.492 23 N N 1.355 120.024 118.700 -0.051 0.000 2.084 23 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 23 N C 1.215 176.668 175.510 -0.095 0.000 1.030 23 N CA 1.746 54.772 53.050 -0.040 0.000 0.849 23 N CB -0.262 38.239 38.487 0.024 0.000 1.012 23 N HN 0.394 nan 8.380 nan 0.000 0.423 24 D N -0.051 120.285 120.400 -0.106 0.000 2.104 24 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 24 D C 1.934 178.118 176.300 -0.194 0.000 0.994 24 D CA 0.685 54.615 54.000 -0.117 0.000 0.830 24 D CB -0.492 40.260 40.800 -0.080 0.000 0.959 24 D HN 0.267 nan 8.370 nan 0.000 0.452 25 L N 0.574 121.593 121.223 -0.340 0.000 1.994 25 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 25 L C 2.316 178.995 176.870 -0.318 0.000 1.071 25 L CA 1.667 56.253 54.840 -0.422 0.000 0.745 25 L CB -0.672 40.953 42.059 -0.722 0.000 0.892 25 L HN 0.060 nan 8.230 nan 0.000 0.431 26 c N -0.575 117.857 118.600 -0.280 0.000 2.429 26 c HA -0.153 4.416 4.570 -0.000 0.000 0.277 26 c C 2.854 176.848 174.090 -0.160 0.000 1.262 26 c CA 1.415 57.612 56.329 -0.220 0.000 1.733 26 c CB -1.496 40.898 42.510 -0.192 0.000 2.010 26 c HN 0.784 nan 8.230 nan 0.000 0.483 27 T N -0.514 113.963 114.554 -0.129 0.000 2.904 27 T HA -0.190 4.159 4.350 -0.000 0.000 0.267 27 T C 1.732 176.379 174.700 -0.088 0.000 1.059 27 T CA 1.539 63.584 62.100 -0.092 0.000 1.137 27 T CB -0.359 68.470 68.868 -0.065 0.000 0.879 27 T HN 0.605 nan 8.240 nan 0.000 0.467 28 K N 1.539 121.877 120.400 -0.103 0.000 2.103 28 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 28 K C 1.317 177.865 176.600 -0.087 0.000 1.048 28 K CA 1.633 57.867 56.287 -0.088 0.000 0.930 28 K CB -0.260 32.180 32.500 -0.099 0.000 0.716 28 K HN 0.369 nan 8.250 nan 0.000 0.444 29 N N -1.058 117.575 118.700 -0.111 0.000 2.314 29 N HA 0.113 4.852 4.740 -0.000 0.000 0.200 29 N C 0.247 175.703 175.510 -0.090 0.000 1.135 29 N CA 0.648 53.636 53.050 -0.102 0.000 0.835 29 N CB 1.244 39.653 38.487 -0.129 0.000 0.989 29 N HN 0.418 nan 8.380 nan 0.000 0.478 30 G N -1.026 107.725 108.800 -0.082 0.000 2.176 30 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.232 30 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.232 30 G C 0.342 175.197 174.900 -0.076 0.000 0.986 30 G CA -0.002 45.056 45.100 -0.070 0.000 0.643 30 G HN 0.551 nan 8.290 nan 0.000 0.522 31 A N -0.261 122.502 122.820 -0.095 0.000 2.296 31 A HA 0.757 5.076 4.320 -0.000 0.000 0.264 31 A C 1.309 178.850 177.584 -0.072 0.000 1.097 31 A CA 1.231 53.209 52.037 -0.099 0.000 0.811 31 A CB 0.479 19.396 19.000 -0.138 0.000 1.072 31 A HN 0.309 nan 8.150 nan 0.000 0.495 32 K N -0.314 120.050 120.400 -0.060 0.000 2.103 32 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 32 K C 0.530 177.116 176.600 -0.023 0.000 1.052 32 K CA 1.528 57.795 56.287 -0.034 0.000 0.945 32 K CB -0.055 32.433 32.500 -0.021 0.000 0.722 32 K HN 0.946 nan 8.250 nan 0.000 0.443 33 S N -3.175 112.510 115.700 -0.025 0.000 2.683 33 S HA 0.742 5.212 4.470 -0.000 0.000 0.269 33 S C -0.509 174.087 174.600 -0.007 0.000 1.165 33 S CA -0.685 57.517 58.200 0.002 0.000 0.840 33 S CB 1.335 64.564 63.200 0.048 0.000 1.169 33 S HN 0.224 nan 8.310 nan 0.000 0.490 34 G N -0.308 108.518 108.800 0.043 0.000 2.601 34 G HA2 0.685 4.645 3.960 -0.000 0.000 0.291 34 G HA3 0.685 4.645 3.960 -0.000 0.000 0.291 34 G C -1.818 173.189 174.900 0.178 0.000 1.456 34 G CA -0.279 44.843 45.100 0.037 0.000 0.804 34 G HN 1.783 nan 8.290 nan 0.000 0.499 35 Y N -2.235 118.138 120.300 0.121 0.000 2.655 35 Y HA 0.713 5.262 4.550 -0.000 0.000 0.336 35 Y C -0.474 175.555 175.900 0.215 0.000 1.154 35 Y CA -1.854 56.339 58.100 0.155 0.000 1.055 35 Y CB 1.146 39.698 38.460 0.153 0.000 1.295 35 Y HN 0.751 nan 8.280 nan 0.000 0.465 36 c N 3.298 122.136 118.600 0.398 0.000 2.349 36 c HA 0.401 4.971 4.570 -0.000 0.000 0.348 36 c C 0.007 174.393 174.090 0.492 0.000 1.223 36 c CA -0.107 56.434 56.329 0.353 0.000 1.746 36 c CB -1.183 41.561 42.510 0.391 0.000 2.360 36 c HN 0.822 nan 8.230 nan 0.000 0.533 37 Q N 5.186 125.176 119.800 0.316 0.000 2.323 37 Q HA 0.327 4.666 4.340 -0.000 0.000 0.257 37 Q C -1.136 175.076 176.000 0.353 0.000 1.022 37 Q CA 0.239 56.273 55.803 0.385 0.000 0.919 37 Q CB 0.301 29.185 28.738 0.244 0.000 1.220 37 Q HN 0.766 nan 8.270 nan 0.000 0.427 38 W N 4.275 125.677 121.300 0.170 0.000 2.272 38 W HA 0.331 4.991 4.660 -0.000 0.000 0.318 38 W C 0.349 176.921 176.519 0.088 0.000 1.255 38 W CA -0.613 56.802 57.345 0.116 0.000 1.200 38 W CB 0.892 30.407 29.460 0.092 0.000 1.170 38 W HN 0.449 nan 8.180 nan 0.000 0.549 39 V N 3.080 123.121 119.914 0.213 0.000 5.767 39 V HA -0.210 3.910 4.120 -0.000 0.000 0.311 39 V C 0.801 176.951 176.094 0.093 0.000 0.532 39 V CA 0.912 63.292 62.300 0.134 0.000 0.659 39 V CB -2.069 29.841 31.823 0.144 0.000 0.353 39 V HN 0.899 nan 8.190 nan 0.000 1.082 40 G N -0.205 108.648 108.800 0.089 0.000 2.583 40 G HA2 0.499 4.459 3.960 -0.000 0.000 0.280 40 G HA3 0.499 4.459 3.960 -0.000 0.000 0.280 40 G C 0.575 175.451 174.900 -0.039 0.000 1.376 40 G CA 0.014 45.158 45.100 0.074 0.000 1.043 40 G HN 0.398 nan 8.290 nan 0.000 0.538 41 K N -1.532 118.799 120.400 -0.115 0.000 2.152 41 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 41 K C 0.687 176.929 176.600 -0.596 0.000 1.048 41 K CA 1.433 57.479 56.287 -0.401 0.000 0.933 41 K CB -0.170 31.986 32.500 -0.572 0.000 0.721 41 K HN 0.491 nan 8.250 nan 0.000 0.447 42 Y N -0.477 119.729 120.300 -0.157 0.000 2.706 42 Y HA 0.291 4.841 4.550 -0.000 0.000 0.255 42 Y C 0.704 176.505 175.900 -0.164 0.000 1.163 42 Y CA -0.027 57.961 58.100 -0.186 0.000 1.174 42 Y CB 1.076 39.351 38.460 -0.309 0.000 1.200 42 Y HN 0.255 nan 8.280 nan 0.000 0.544 43 G N 0.768 109.552 108.800 -0.026 0.000 2.484 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 43 G C -0.825 174.056 174.900 -0.032 0.000 1.250 43 G CA -0.934 44.151 45.100 -0.026 0.000 0.926 43 G HN 0.190 nan 8.290 nan 0.000 0.581 44 N N 1.644 120.291 118.700 -0.088 0.000 2.430 44 N HA 0.595 5.334 4.740 -0.000 0.000 0.265 44 N C 0.421 175.897 175.510 -0.057 0.000 1.100 44 N CA 0.920 53.884 53.050 -0.143 0.000 0.961 44 N CB 1.347 39.584 38.487 -0.416 0.000 1.075 44 N HN 1.270 nan 8.380 nan 0.000 0.478 45 G N 0.195 109.042 108.800 0.077 0.000 2.704 45 G HA2 0.305 4.265 3.960 -0.000 0.000 0.293 45 G HA3 0.305 4.265 3.960 -0.000 0.000 0.293 45 G C -1.012 174.093 174.900 0.341 0.000 1.421 45 G CA -0.472 44.735 45.100 0.177 0.000 0.870 45 G HN 0.607 nan 8.290 nan 0.000 0.492 46 c N 1.646 120.426 118.600 0.299 0.000 2.627 46 c HA 0.349 4.918 4.570 -0.000 0.000 0.404 46 c C 0.198 174.406 174.090 0.197 0.000 1.340 46 c CA -0.484 55.952 56.329 0.179 0.000 1.758 46 c CB -0.738 41.792 42.510 0.034 0.000 2.501 46 c HN 0.546 nan 8.230 nan 0.000 0.588 47 W N 4.555 125.690 121.300 -0.274 0.000 2.376 47 W HA 0.515 5.174 4.660 -0.000 0.000 0.312 47 W C -1.013 175.263 176.519 -0.407 0.000 1.060 47 W CA -0.600 56.437 57.345 -0.515 0.000 1.221 47 W CB 1.393 30.350 29.460 -0.839 0.000 1.281 47 W HN 0.586 nan 8.180 nan 0.000 0.456 48 c N 6.740 124.902 118.600 -0.730 0.000 2.358 48 c HA 0.496 5.066 4.570 -0.000 0.000 0.342 48 c C 0.445 174.185 174.090 -0.583 0.000 1.234 48 c CA -0.727 55.297 56.329 -0.507 0.000 1.969 48 c CB 0.666 42.944 42.510 -0.386 0.000 2.346 48 c HN 0.324 nan 8.230 nan 0.000 0.525 49 I N 2.530 122.941 120.570 -0.265 0.000 2.321 49 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 49 I C 0.759 176.797 176.117 -0.132 0.000 0.998 49 I CA 0.096 61.308 61.300 -0.146 0.000 1.227 49 I CB 0.160 38.167 38.000 0.011 0.000 1.368 49 I HN 0.867 nan 8.210 nan 0.000 0.466 50 E N 2.885 123.004 120.200 -0.134 0.000 2.271 50 E HA -0.232 4.118 4.350 -0.000 0.000 0.223 50 E C -0.617 175.911 176.600 -0.120 0.000 1.223 50 E CA 0.091 56.430 56.400 -0.102 0.000 0.704 50 E CB -0.795 28.870 29.700 -0.057 0.000 1.194 50 E HN 0.361 nan 8.360 nan 0.000 0.375 51 L N 0.905 122.027 121.223 -0.168 0.000 2.367 51 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 51 L C -2.179 174.621 176.870 -0.117 0.000 1.129 51 L CA -1.404 53.341 54.840 -0.158 0.000 0.839 51 L CB 0.546 42.478 42.059 -0.212 0.000 1.133 51 L HN -0.167 nan 8.230 nan 0.000 0.453 52 P HA 0.040 nan 4.420 nan 0.000 0.267 52 P C -0.376 176.883 177.300 -0.070 0.000 1.200 52 P CA 0.050 63.108 63.100 -0.071 0.000 0.772 52 P CB 0.417 32.081 31.700 -0.060 0.000 0.855 53 D N 1.005 121.371 120.400 -0.056 0.000 2.350 53 D HA -0.178 4.461 4.640 -0.000 0.000 0.216 53 D C 0.917 177.190 176.300 -0.046 0.000 0.968 53 D CA 0.743 54.712 54.000 -0.051 0.000 0.894 53 D CB -0.773 40.005 40.800 -0.038 0.000 0.909 53 D HN 0.300 nan 8.370 nan 0.000 0.520 54 N N 0.818 119.492 118.700 -0.044 0.000 2.398 54 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 54 N C -0.317 175.167 175.510 -0.044 0.000 1.122 54 N CA -0.032 52.994 53.050 -0.040 0.000 0.866 54 N CB 0.307 38.773 38.487 -0.034 0.000 0.970 54 N HN 0.103 nan 8.380 nan 0.000 0.462 55 V N 2.487 122.368 119.914 -0.054 0.000 2.370 55 V HA 0.326 4.445 4.120 -0.000 0.000 0.279 55 V C -2.091 173.970 176.094 -0.056 0.000 1.029 55 V CA -1.643 60.623 62.300 -0.056 0.000 0.870 55 V CB 1.321 33.102 31.823 -0.071 0.000 0.984 55 V HN 0.019 nan 8.190 nan 0.000 0.451 56 P HA 0.228 nan 4.420 nan 0.000 0.266 56 P C -0.440 176.832 177.300 -0.047 0.000 1.195 56 P CA 0.270 63.338 63.100 -0.053 0.000 0.768 56 P CB 0.402 32.066 31.700 -0.060 0.000 0.838 57 I N -1.346 119.193 120.570 -0.051 0.000 3.002 57 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 57 I C -0.103 175.987 176.117 -0.045 0.000 1.087 57 I CA -1.952 59.325 61.300 -0.037 0.000 1.017 57 I CB 2.102 40.077 38.000 -0.042 0.000 1.226 57 I HN -0.072 nan 8.210 nan 0.000 0.443 58 R N 2.852 123.330 120.500 -0.037 0.000 2.401 58 R HA 0.536 4.876 4.340 -0.000 0.000 0.299 58 R C -0.799 175.452 176.300 -0.082 0.000 1.064 58 R CA -0.025 55.978 56.100 -0.163 0.000 1.000 58 R CB 0.371 30.450 30.300 -0.369 0.000 0.973 58 R HN 0.678 nan 8.270 nan 0.000 0.438 59 V N 1.920 121.783 119.914 -0.085 0.000 3.141 59 V HA 0.750 4.870 4.120 -0.000 0.000 0.312 59 V C -2.482 173.652 176.094 0.067 0.000 1.157 59 V CA -3.002 59.320 62.300 0.038 0.000 1.041 59 V CB 1.936 33.777 31.823 0.031 0.000 1.071 59 V HN 0.676 nan 8.190 nan 0.000 0.441 60 P HA 0.499 nan 4.420 nan 0.000 0.262 60 P C 0.198 177.564 177.300 0.110 0.000 1.182 60 P CA 1.594 64.797 63.100 0.170 0.000 0.761 60 P CB 0.188 31.969 31.700 0.136 0.000 0.795 61 G N 1.435 110.305 108.800 0.118 0.000 2.361 61 G HA2 0.109 4.069 3.960 -0.000 0.000 0.305 61 G HA3 0.109 4.069 3.960 -0.000 0.000 0.305 61 G C -1.636 173.328 174.900 0.105 0.000 1.367 61 G CA -0.948 44.212 45.100 0.101 0.000 0.951 61 G HN 0.529 nan 8.290 nan 0.000 0.615 62 K N -0.403 120.072 120.400 0.124 0.000 2.297 62 K HA 0.481 4.800 4.320 -0.000 0.000 0.286 62 K C 0.404 177.116 176.600 0.187 0.000 1.053 62 K CA -0.449 55.921 56.287 0.138 0.000 0.940 62 K CB 0.700 33.271 32.500 0.118 0.000 1.019 62 K HN 0.821 nan 8.250 nan 0.000 0.475 63 c N 5.579 124.243 118.600 0.106 0.000 2.514 63 c HA 0.368 4.937 4.570 -0.000 0.000 0.392 63 c C 0.566 174.719 174.090 0.105 0.000 1.294 63 c CA -0.043 56.307 56.329 0.034 0.000 1.957 63 c CB -1.091 41.402 42.510 -0.028 0.000 2.541 63 c HN 1.143 nan 8.230 nan 0.000 0.569 64 H N 2.021 121.081 119.070 -0.016 0.000 3.770 64 H HA 0.326 4.882 4.556 -0.000 0.000 0.264 64 H C 0.736 176.042 175.328 -0.035 0.000 1.164 64 H CA -0.419 55.599 56.048 -0.050 0.000 1.158 64 H CB -1.048 28.655 29.762 -0.098 0.000 1.653 64 H HN 0.624 nan 8.280 nan 0.000 0.795 65 N N 1.703 120.400 118.700 -0.005 0.000 2.126 65 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 65 N C 0.510 176.011 175.510 -0.016 0.000 1.186 65 N CA 1.889 54.933 53.050 -0.010 0.000 0.923 65 N CB 0.046 38.526 38.487 -0.011 0.000 0.892 65 N HN 0.665 nan 8.380 nan 0.000 0.692 66 S N 0.000 115.689 115.700 -0.019 0.000 2.498 66 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 66 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 66 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517