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 1bcg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKKNGYPLDR NGKTTEcSGV NAIAPHYcNS EcTKVYYAES GYccWGAcYc DATA SEQUENCE FGLEDDKPIG PMKDITKKYc DVQI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.000 0 M C 0.000 176.304 176.300 0.007 0.000 0.000 0 M CA 0.000 55.304 55.300 0.007 0.000 0.000 0 M CB 0.000 32.604 32.600 0.006 0.000 0.000 1 K N 2.528 122.935 120.400 0.012 0.000 2.210 1 K HA 0.858 5.177 4.320 -0.000 0.000 0.236 1 K C -0.934 175.668 176.600 0.003 0.000 1.016 1 K CA -1.007 55.286 56.287 0.011 0.000 0.913 1 K CB 1.751 34.266 32.500 0.024 0.000 1.141 1 K HN 0.754 nan 8.250 nan 0.000 0.462 2 K N -0.047 120.344 120.400 -0.016 0.000 2.522 2 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 2 K C -1.136 175.400 176.600 -0.106 0.000 1.006 2 K CA -1.063 55.198 56.287 -0.042 0.000 0.890 2 K CB 1.171 33.638 32.500 -0.054 0.000 1.475 2 K HN 0.310 nan 8.250 nan 0.000 0.441 3 N N -0.822 117.774 118.700 -0.172 0.000 2.335 3 N HA 0.750 5.490 4.740 -0.000 0.000 0.304 3 N C -0.606 174.553 175.510 -0.585 0.000 1.135 3 N CA -0.159 52.634 53.050 -0.429 0.000 0.817 3 N CB 1.846 40.097 38.487 -0.394 0.000 1.294 3 N HN 0.971 nan 8.380 nan 0.000 0.497 4 G N -0.316 107.812 108.800 -1.119 0.000 2.324 4 G HA2 0.185 4.145 3.960 -0.000 0.000 0.293 4 G HA3 0.185 4.145 3.960 -0.000 0.000 0.293 4 G C -2.197 172.177 174.900 -0.876 0.000 1.297 4 G CA -0.810 43.728 45.100 -0.936 0.000 0.853 4 G HN 0.293 nan 8.290 nan 0.000 0.535 5 Y N 2.233 122.328 120.300 -0.342 0.000 2.556 5 Y HA 0.394 4.944 4.550 -0.000 0.000 0.352 5 Y C -1.495 174.233 175.900 -0.286 0.000 1.006 5 Y CA -1.960 55.995 58.100 -0.240 0.000 1.277 5 Y CB 0.974 39.395 38.460 -0.065 0.000 1.136 5 Y HN 0.216 nan 8.280 nan 0.000 0.523 6 P HA 0.065 nan 4.420 nan 0.000 0.268 6 P C -0.594 176.500 177.300 -0.343 0.000 1.205 6 P CA 0.140 62.945 63.100 -0.491 0.000 0.771 6 P CB 1.415 32.411 31.700 -1.173 0.000 0.858 7 L N 2.745 123.857 121.223 -0.185 0.000 2.343 7 L HA 0.326 4.666 4.340 -0.000 0.000 0.275 7 L C 1.155 178.061 176.870 0.060 0.000 1.056 7 L CA -0.787 54.024 54.840 -0.049 0.000 0.804 7 L CB 0.901 42.952 42.059 -0.013 0.000 1.203 7 L HN 0.418 nan 8.230 nan 0.000 0.440 8 D N 0.595 121.054 120.400 0.097 0.000 2.511 8 D HA 0.130 4.770 4.640 -0.000 0.000 0.276 8 D C 1.005 177.360 176.300 0.093 0.000 1.220 8 D CA -0.704 53.387 54.000 0.152 0.000 1.077 8 D CB 0.411 41.291 40.800 0.133 0.000 1.126 8 D HN 0.505 nan 8.370 nan 0.000 0.583 9 R N -0.772 119.774 120.500 0.076 0.000 2.193 9 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 9 R C 0.364 176.687 176.300 0.037 0.000 1.110 9 R CA 0.925 57.056 56.100 0.051 0.000 0.988 9 R CB -0.694 29.630 30.300 0.039 0.000 0.871 9 R HN 0.258 nan 8.270 nan 0.000 0.458 10 N N 0.456 119.177 118.700 0.036 0.000 2.336 10 N HA 0.064 4.804 4.740 -0.000 0.000 0.189 10 N C 0.560 176.082 175.510 0.020 0.000 1.113 10 N CA 0.892 53.957 53.050 0.025 0.000 0.858 10 N CB 1.184 39.684 38.487 0.022 0.000 0.970 10 N HN 0.544 nan 8.380 nan 0.000 0.471 11 G N 1.073 109.888 108.800 0.025 0.000 2.160 11 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 11 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 11 G C -0.077 174.827 174.900 0.006 0.000 1.022 11 G CA 0.235 45.344 45.100 0.016 0.000 0.741 11 G HN 0.322 nan 8.290 nan 0.000 0.508 12 K N 0.077 120.482 120.400 0.009 0.000 2.340 12 K HA 0.666 4.986 4.320 -0.000 0.000 0.244 12 K C 0.774 177.366 176.600 -0.012 0.000 0.973 12 K CA -0.254 56.029 56.287 -0.007 0.000 0.828 12 K CB 1.539 34.037 32.500 -0.002 0.000 1.226 12 K HN 0.264 nan 8.250 nan 0.000 0.437 13 T N -1.641 112.885 114.554 -0.047 0.000 2.816 13 T HA 0.159 4.508 4.350 -0.000 0.000 0.282 13 T C 0.257 174.950 174.700 -0.012 0.000 0.993 13 T CA -0.516 61.547 62.100 -0.062 0.000 0.994 13 T CB 0.794 69.558 68.868 -0.172 0.000 1.025 13 T HN 0.328 nan 8.240 nan 0.000 0.529 14 T N 2.467 117.032 114.554 0.018 0.000 2.727 14 T HA 0.247 4.597 4.350 -0.000 0.000 0.298 14 T C 0.206 174.963 174.700 0.096 0.000 0.942 14 T CA -0.425 61.725 62.100 0.084 0.000 0.997 14 T CB 0.129 69.068 68.868 0.118 0.000 0.917 14 T HN 0.581 nan 8.240 nan 0.000 0.487 15 E N 1.792 122.041 120.200 0.082 0.000 2.398 15 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 15 E C -0.067 176.609 176.600 0.126 0.000 1.046 15 E CA -0.488 55.947 56.400 0.058 0.000 0.908 15 E CB 0.430 30.137 29.700 0.012 0.000 0.963 15 E HN 0.760 nan 8.360 nan 0.000 0.431 16 c N 0.661 119.311 118.600 0.084 0.000 2.642 16 c HA 0.771 5.341 4.570 -0.000 0.000 0.344 16 c C -0.291 173.804 174.090 0.010 0.000 1.110 16 c CA -0.878 55.507 56.329 0.094 0.000 1.298 16 c CB 0.079 42.733 42.510 0.239 0.000 1.827 16 c HN 0.744 nan 8.230 nan 0.000 0.467 17 S N 2.131 117.807 115.700 -0.041 0.000 2.656 17 S HA 0.975 5.444 4.470 -0.000 0.000 0.273 17 S C 0.333 174.899 174.600 -0.056 0.000 1.168 17 S CA 0.452 58.620 58.200 -0.054 0.000 0.817 17 S CB 0.898 64.055 63.200 -0.073 0.000 1.146 17 S HN 2.962 nan 8.310 nan 0.000 0.475 18 G N 0.554 109.325 108.800 -0.048 0.000 2.583 18 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 18 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 18 G C 0.947 175.834 174.900 -0.021 0.000 1.203 18 G CA 0.946 46.022 45.100 -0.040 0.000 0.987 18 G HN 1.865 nan 8.290 nan 0.000 0.554 19 V N 1.524 121.421 119.914 -0.027 0.000 2.594 19 V HA -0.063 4.056 4.120 -0.000 0.000 0.253 19 V C 2.213 178.319 176.094 0.020 0.000 1.069 19 V CA 2.821 65.117 62.300 -0.007 0.000 1.082 19 V CB -0.566 31.244 31.823 -0.022 0.000 0.680 19 V HN 0.622 nan 8.190 nan 0.000 0.469 20 N N 0.200 118.896 118.700 -0.007 0.000 2.461 20 N HA 0.158 4.897 4.740 -0.000 0.000 0.188 20 N C 1.310 176.896 175.510 0.127 0.000 1.134 20 N CA 1.023 54.106 53.050 0.055 0.000 0.878 20 N CB 0.480 38.893 38.487 -0.123 0.000 0.972 20 N HN 0.615 nan 8.380 nan 0.000 0.456 21 A N -0.001 122.868 122.820 0.082 0.000 2.085 21 A HA 0.227 4.547 4.320 -0.000 0.000 0.208 21 A C 1.974 179.635 177.584 0.127 0.000 1.191 21 A CA -0.098 52.000 52.037 0.101 0.000 0.799 21 A CB 0.079 19.101 19.000 0.035 0.000 0.877 21 A HN 0.223 nan 8.150 nan 0.000 0.473 22 I N -1.057 119.574 120.570 0.102 0.000 2.703 22 I HA 0.249 4.419 4.170 -0.000 0.000 0.259 22 I C 0.923 177.121 176.117 0.135 0.000 1.151 22 I CA 0.669 62.032 61.300 0.104 0.000 1.470 22 I CB 0.095 38.134 38.000 0.065 0.000 1.112 22 I HN 0.234 nan 8.210 nan 0.000 0.437 23 A N 0.677 123.593 122.820 0.160 0.000 2.317 23 A HA 0.566 4.886 4.320 -0.000 0.000 0.327 23 A C -2.013 175.755 177.584 0.306 0.000 1.178 23 A CA -1.330 50.849 52.037 0.237 0.000 0.817 23 A CB 0.486 19.608 19.000 0.204 0.000 1.189 23 A HN 0.083 nan 8.150 nan 0.000 0.489 24 P HA -0.069 nan 4.420 nan 0.000 0.225 24 P C 0.578 177.988 177.300 0.182 0.000 1.156 24 P CA 1.123 64.359 63.100 0.226 0.000 0.787 24 P CB 0.014 31.774 31.700 0.100 0.000 0.802 25 H N -1.707 117.446 119.070 0.138 0.000 2.321 25 H HA -0.235 4.321 4.556 0.000 0.000 0.295 25 H C 1.891 177.305 175.328 0.143 0.000 1.102 25 H CA 1.923 58.044 56.048 0.122 0.000 1.266 25 H CB -1.493 28.332 29.762 0.105 0.000 1.363 25 H HN 0.166 nan 8.280 nan 0.000 0.492 26 Y N 0.800 121.217 120.300 0.195 0.000 2.049 26 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 26 Y C 2.528 178.495 175.900 0.111 0.000 1.143 26 Y CA 1.485 59.660 58.100 0.125 0.000 1.115 26 Y CB -0.954 37.567 38.460 0.101 0.000 0.975 26 Y HN 0.253 nan 8.280 nan 0.000 0.487 27 c N 1.228 119.821 118.600 -0.012 0.000 2.422 27 c HA -0.171 4.399 4.570 -0.000 0.000 0.279 27 c C 2.763 176.829 174.090 -0.039 0.000 1.305 27 c CA 1.376 57.646 56.329 -0.098 0.000 1.757 27 c CB -1.636 40.930 42.510 0.092 0.000 1.962 27 c HN 0.710 nan 8.230 nan 0.000 0.499 28 N N 0.898 119.616 118.700 0.030 0.000 2.188 28 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 28 N C 1.678 177.180 175.510 -0.014 0.000 1.018 28 N CA 1.520 54.588 53.050 0.029 0.000 0.858 28 N CB -0.040 38.451 38.487 0.006 0.000 0.989 28 N HN 0.437 nan 8.380 nan 0.000 0.426 29 S N 0.987 116.662 115.700 -0.042 0.000 2.355 29 S HA -0.051 4.418 4.470 -0.000 0.000 0.222 29 S C 1.620 176.154 174.600 -0.109 0.000 1.031 29 S CA 0.764 58.928 58.200 -0.059 0.000 0.993 29 S CB -0.150 63.029 63.200 -0.035 0.000 0.859 29 S HN 0.381 nan 8.310 nan 0.000 0.453 30 E N 0.916 121.006 120.200 -0.184 0.000 2.038 30 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 30 E C 2.409 179.005 176.600 -0.007 0.000 1.000 30 E CA 0.956 57.266 56.400 -0.150 0.000 0.803 30 E CB -0.753 28.816 29.700 -0.218 0.000 0.750 30 E HN 0.473 nan 8.360 nan 0.000 0.448 31 c N 0.798 119.415 118.600 0.028 0.000 2.413 31 c HA -0.159 4.411 4.570 -0.000 0.000 0.276 31 c C 3.098 177.215 174.090 0.045 0.000 1.236 31 c CA 1.898 58.281 56.329 0.090 0.000 1.735 31 c CB -1.338 41.203 42.510 0.051 0.000 2.031 31 c HN 0.650 nan 8.230 nan 0.000 0.474 32 T N -0.460 114.089 114.554 -0.008 0.000 2.809 32 T HA -0.096 4.254 4.350 -0.000 0.000 0.260 32 T C 1.649 176.262 174.700 -0.144 0.000 1.039 32 T CA 1.180 63.261 62.100 -0.031 0.000 1.141 32 T CB -0.315 68.547 68.868 -0.011 0.000 0.869 32 T HN 0.568 nan 8.240 nan 0.000 0.437 33 K N 0.568 120.858 120.400 -0.182 0.000 2.167 33 K HA 0.167 4.487 4.320 -0.000 0.000 0.203 33 K C 2.290 178.585 176.600 -0.509 0.000 1.052 33 K CA 0.790 56.909 56.287 -0.279 0.000 0.956 33 K CB -0.032 32.366 32.500 -0.170 0.000 0.735 33 K HN 0.219 nan 8.250 nan 0.000 0.451 34 V N -0.295 119.327 119.914 -0.486 0.000 2.685 34 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 34 V C 0.969 176.507 176.094 -0.926 0.000 1.054 34 V CA 1.086 62.967 62.300 -0.700 0.000 1.076 34 V CB -0.183 31.228 31.823 -0.687 0.000 0.725 34 V HN 0.190 nan 8.190 nan 0.000 0.467 35 Y N -1.873 118.240 120.300 -0.312 0.000 2.507 35 Y HA 0.361 4.911 4.550 -0.001 0.000 0.254 35 Y C 0.359 176.280 175.900 0.035 0.000 1.171 35 Y CA -1.435 56.600 58.100 -0.109 0.000 1.238 35 Y CB -0.449 37.982 38.460 -0.049 0.000 1.148 35 Y HN 0.220 nan 8.280 nan 0.000 0.525 36 Y N -1.272 119.064 120.300 0.059 0.000 3.396 36 Y HA -0.272 4.279 4.550 0.001 0.000 0.214 36 Y C 0.960 176.892 175.900 0.053 0.000 1.203 36 Y CA -0.331 57.793 58.100 0.040 0.000 1.401 36 Y CB -1.954 36.519 38.460 0.021 0.000 1.409 36 Y HN 0.211 nan 8.280 nan 0.000 0.594 37 A N 0.076 122.984 122.820 0.146 0.000 2.274 37 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 37 A C 1.259 178.901 177.584 0.097 0.000 1.191 37 A CA -0.086 52.018 52.037 0.112 0.000 0.889 37 A CB 0.550 19.597 19.000 0.077 0.000 1.294 37 A HN 0.443 nan 8.150 nan 0.000 0.506 38 E N -0.639 119.622 120.200 0.100 0.000 2.170 38 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 38 E C 0.372 177.022 176.600 0.083 0.000 0.981 38 E CA 1.090 57.540 56.400 0.084 0.000 0.830 38 E CB 0.030 29.778 29.700 0.080 0.000 0.775 38 E HN 0.715 nan 8.360 nan 0.000 0.470 39 S N -1.495 114.287 115.700 0.136 0.000 2.669 39 S HA 0.666 5.136 4.470 -0.000 0.000 0.266 39 S C -0.474 174.287 174.600 0.267 0.000 1.149 39 S CA -0.612 57.675 58.200 0.146 0.000 0.842 39 S CB 1.675 64.927 63.200 0.087 0.000 1.160 39 S HN 0.219 nan 8.310 nan 0.000 0.487 40 G N -0.366 108.609 108.800 0.293 0.000 2.466 40 G HA2 0.665 4.624 3.960 -0.000 0.000 0.291 40 G HA3 0.665 4.624 3.960 -0.000 0.000 0.291 40 G C -1.753 173.396 174.900 0.416 0.000 1.460 40 G CA 0.022 45.343 45.100 0.369 0.000 0.791 40 G HN 2.030 nan 8.290 nan 0.000 0.505 41 Y N -2.411 118.025 120.300 0.226 0.000 2.764 41 Y HA 0.714 5.264 4.550 -0.001 0.000 0.331 41 Y C -0.694 175.335 175.900 0.215 0.000 1.280 41 Y CA -1.826 56.389 58.100 0.192 0.000 1.065 41 Y CB 0.910 39.481 38.460 0.184 0.000 1.319 41 Y HN 0.919 nan 8.280 nan 0.000 0.453 42 c N 2.511 121.231 118.600 0.201 0.000 2.349 42 c HA 0.598 5.167 4.570 -0.000 0.000 0.348 42 c C 0.035 174.133 174.090 0.013 0.000 1.223 42 c CA -0.535 55.859 56.329 0.109 0.000 1.746 42 c CB -1.661 40.972 42.510 0.205 0.000 2.360 42 c HN 0.787 nan 8.230 nan 0.000 0.533 43 c N 8.478 127.025 118.600 -0.088 0.000 2.264 43 c HA 0.474 5.044 4.570 -0.000 0.000 0.322 43 c C 0.336 174.687 174.090 0.434 0.000 1.210 43 c CA -0.461 55.900 56.329 0.053 0.000 1.539 43 c CB -0.820 41.493 42.510 -0.328 0.000 2.167 43 c HN 1.072 nan 8.230 nan 0.000 0.463 44 W N 5.517 126.944 121.300 0.213 0.000 6.111 44 W HA -0.206 4.453 4.660 -0.000 0.000 0.409 44 W C 1.070 177.640 176.519 0.084 0.000 1.586 44 W CA 1.263 58.702 57.345 0.157 0.000 1.027 44 W CB -1.091 28.461 29.460 0.153 0.000 2.784 44 W HN 1.491 nan 8.180 nan 0.000 1.485 45 G N -0.165 108.603 108.800 -0.054 0.000 2.179 45 G HA2 0.098 4.058 3.960 -0.000 0.000 0.260 45 G HA3 0.098 4.058 3.960 -0.000 0.000 0.260 45 G C -0.033 174.860 174.900 -0.011 0.000 0.977 45 G CA 0.534 45.578 45.100 -0.094 0.000 0.641 45 G HN 1.598 nan 8.290 nan 0.000 0.533 46 A N -1.389 121.475 122.820 0.072 0.000 2.549 46 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 46 A C 0.124 177.848 177.584 0.235 0.000 1.061 46 A CA 0.090 52.167 52.037 0.067 0.000 0.690 46 A CB 0.970 19.834 19.000 -0.227 0.000 1.287 46 A HN 1.120 nan 8.150 nan 0.000 0.402 47 c N 1.505 120.217 118.600 0.186 0.000 2.627 47 c HA 0.364 4.934 4.570 -0.000 0.000 0.404 47 c C -0.064 174.135 174.090 0.183 0.000 1.340 47 c CA 0.394 56.808 56.329 0.142 0.000 1.758 47 c CB -1.827 40.715 42.510 0.053 0.000 2.501 47 c HN 0.652 nan 8.230 nan 0.000 0.588 48 Y N 2.736 122.944 120.300 -0.154 0.000 2.331 48 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 48 Y C 0.119 175.800 175.900 -0.365 0.000 0.992 48 Y CA -0.428 57.418 58.100 -0.424 0.000 1.121 48 Y CB 0.615 38.623 38.460 -0.754 0.000 1.184 48 Y HN 0.789 nan 8.280 nan 0.000 0.469 49 c N 6.025 124.208 118.600 -0.695 0.000 2.454 49 c HA 0.610 5.180 4.570 -0.000 0.000 0.336 49 c C -0.847 172.875 174.090 -0.614 0.000 1.189 49 c CA -0.993 55.090 56.329 -0.409 0.000 1.877 49 c CB 0.362 42.723 42.510 -0.248 0.000 2.348 49 c HN 0.734 nan 8.230 nan 0.000 0.508 50 F N 0.451 120.338 119.950 -0.105 0.000 2.480 50 F HA 0.615 5.142 4.527 -0.001 0.000 0.329 50 F C 1.072 176.847 175.800 -0.042 0.000 1.091 50 F CA 0.514 58.478 58.000 -0.059 0.000 0.972 50 F CB 1.270 40.288 39.000 0.030 0.000 1.150 50 F HN 0.943 nan 8.300 nan 0.000 0.467 51 G N 2.360 111.239 108.800 0.131 0.000 2.198 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 51 G C -0.380 174.547 174.900 0.045 0.000 1.042 51 G CA -0.480 44.670 45.100 0.084 0.000 0.791 51 G HN 0.555 nan 8.290 nan 0.000 0.502 52 L N 0.027 121.247 121.223 -0.005 0.000 2.417 52 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 52 L C 1.138 178.015 176.870 0.012 0.000 1.158 52 L CA -0.552 54.288 54.840 -0.000 0.000 0.819 52 L CB 0.533 42.550 42.059 -0.070 0.000 1.112 52 L HN 0.279 nan 8.230 nan 0.000 0.458 53 E N 0.763 120.984 120.200 0.036 0.000 2.383 53 E HA -0.079 4.271 4.350 -0.000 0.000 0.264 53 E C 0.108 176.713 176.600 0.008 0.000 1.050 53 E CA -0.183 56.231 56.400 0.023 0.000 0.896 53 E CB 0.807 30.523 29.700 0.026 0.000 0.982 53 E HN 0.530 nan 8.360 nan 0.000 0.424 54 D N 1.688 122.089 120.400 0.002 0.000 2.221 54 D HA -0.193 4.447 4.640 -0.000 0.000 0.204 54 D C 1.247 177.546 176.300 -0.002 0.000 0.982 54 D CA 1.433 55.431 54.000 -0.004 0.000 0.857 54 D CB 0.136 40.934 40.800 -0.003 0.000 0.934 54 D HN 0.511 nan 8.370 nan 0.000 0.475 55 D N -0.726 119.677 120.400 0.005 0.000 2.363 55 D HA -0.102 4.538 4.640 -0.000 0.000 0.220 55 D C 0.111 176.422 176.300 0.019 0.000 0.994 55 D CA 0.208 54.214 54.000 0.010 0.000 0.890 55 D CB -0.163 40.642 40.800 0.009 0.000 0.906 55 D HN 0.031 nan 8.370 nan 0.000 0.530 56 K N 2.201 122.615 120.400 0.024 0.000 2.383 56 K HA 0.250 4.570 4.320 -0.000 0.000 0.286 56 K C -2.385 174.215 176.600 0.000 0.000 1.051 56 K CA -1.801 54.508 56.287 0.036 0.000 0.974 56 K CB 0.752 33.282 32.500 0.050 0.000 0.968 56 K HN 0.095 nan 8.250 nan 0.000 0.475 57 P HA 0.114 nan 4.420 nan 0.000 0.271 57 P C -0.219 177.055 177.300 -0.044 0.000 1.220 57 P CA -0.008 63.087 63.100 -0.007 0.000 0.768 57 P CB 0.358 32.066 31.700 0.013 0.000 0.848 58 I N -0.409 120.135 120.570 -0.044 0.000 2.846 58 I HA 0.779 4.949 4.170 -0.000 0.000 0.307 58 I C 0.281 176.396 176.117 -0.002 0.000 1.053 58 I CA -1.394 59.873 61.300 -0.055 0.000 1.050 58 I CB 2.147 40.092 38.000 -0.092 0.000 1.239 58 I HN 0.245 nan 8.210 nan 0.000 0.439 59 G N 2.625 111.452 108.800 0.044 0.000 2.432 59 G HA2 0.528 4.488 3.960 -0.000 0.000 0.257 59 G HA3 0.528 4.488 3.960 -0.000 0.000 0.257 59 G C -2.615 172.343 174.900 0.098 0.000 1.238 59 G CA -1.019 44.122 45.100 0.067 0.000 0.838 59 G HN 0.512 nan 8.290 nan 0.000 0.547 60 P HA 0.321 nan 4.420 nan 0.000 0.269 60 P C -0.027 177.333 177.300 0.101 0.000 1.215 60 P CA 0.119 63.257 63.100 0.063 0.000 0.780 60 P CB 0.762 32.484 31.700 0.037 0.000 0.898 61 M N -1.332 118.324 119.600 0.095 0.000 2.471 61 M HA 0.487 4.967 4.480 -0.000 0.000 0.284 61 M C -1.242 175.096 176.300 0.064 0.000 1.203 61 M CA -1.065 54.304 55.300 0.114 0.000 0.915 61 M CB 2.213 34.935 32.600 0.202 0.000 1.734 61 M HN -0.043 nan 8.290 nan 0.000 0.485 62 K N 0.872 121.298 120.400 0.043 0.000 2.168 62 K HA 0.175 4.495 4.320 -0.000 0.000 0.258 62 K C -0.070 176.538 176.600 0.013 0.000 1.010 62 K CA -0.598 55.698 56.287 0.016 0.000 0.929 62 K CB 0.670 33.166 32.500 -0.005 0.000 0.998 62 K HN 0.605 nan 8.250 nan 0.000 0.479 63 D N 1.357 121.760 120.400 0.005 0.000 2.149 63 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 63 D C 1.561 177.859 176.300 -0.002 0.000 0.990 63 D CA 1.046 55.049 54.000 0.005 0.000 0.839 63 D CB -0.085 40.717 40.800 0.003 0.000 0.948 63 D HN 0.493 nan 8.370 nan 0.000 0.460 64 I N 0.461 121.018 120.570 -0.020 0.000 2.226 64 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 64 I C 1.712 177.807 176.117 -0.035 0.000 1.100 64 I CA 1.244 62.520 61.300 -0.039 0.000 1.374 64 I CB 0.021 37.973 38.000 -0.080 0.000 1.057 64 I HN -0.049 nan 8.210 nan 0.000 0.413 65 T N 0.680 115.212 114.554 -0.038 0.000 2.812 65 T HA -0.205 4.145 4.350 -0.000 0.000 0.264 65 T C 1.849 176.549 174.700 -0.000 0.000 1.042 65 T CA 1.581 63.671 62.100 -0.016 0.000 1.140 65 T CB -0.177 68.708 68.868 0.028 0.000 0.870 65 T HN 0.353 nan 8.240 nan 0.000 0.445 66 K N 1.310 121.708 120.400 -0.002 0.000 2.026 66 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 66 K C 2.166 178.747 176.600 -0.033 0.000 1.048 66 K CA 1.310 57.584 56.287 -0.021 0.000 0.929 66 K CB -0.031 32.486 32.500 0.027 0.000 0.713 66 K HN 0.202 nan 8.250 nan 0.000 0.439 67 K N -0.504 119.901 120.400 0.009 0.000 2.097 67 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 67 K C 2.179 178.798 176.600 0.030 0.000 1.049 67 K CA 1.586 57.887 56.287 0.023 0.000 0.933 67 K CB -0.326 32.192 32.500 0.030 0.000 0.717 67 K HN 0.252 nan 8.250 nan 0.000 0.442 68 Y N 1.059 121.303 120.300 -0.093 0.000 2.200 68 Y HA -0.253 4.297 4.550 -0.000 0.000 0.290 68 Y C 2.117 177.962 175.900 -0.093 0.000 1.137 68 Y CA 1.115 59.162 58.100 -0.088 0.000 1.163 68 Y CB -0.355 38.029 38.460 -0.126 0.000 0.988 68 Y HN 0.019 nan 8.280 nan 0.000 0.518 69 c N 0.483 118.915 118.600 -0.279 0.000 2.450 69 c HA -0.062 4.508 4.570 -0.000 0.000 0.279 69 c C 0.593 174.466 174.090 -0.362 0.000 1.335 69 c CA 0.138 56.099 56.329 -0.613 0.000 1.749 69 c CB -0.988 40.640 42.510 -1.470 0.000 1.963 69 c HN 0.402 nan 8.230 nan 0.000 0.501 70 D N 1.816 122.131 120.400 -0.142 0.000 2.385 70 D HA 0.282 4.921 4.640 -0.000 0.000 0.260 70 D C -0.474 175.996 176.300 0.284 0.000 1.326 70 D CA 0.926 55.077 54.000 0.251 0.000 1.023 70 D CB 0.430 41.352 40.800 0.204 0.000 1.083 70 D HN 0.167 nan 8.370 nan 0.000 0.517 71 V N 2.806 122.988 119.914 0.447 0.000 2.924 71 V HA 0.144 4.264 4.120 -0.000 0.000 0.300 71 V C 0.429 176.385 176.094 -0.230 0.000 1.227 71 V CA -0.698 61.628 62.300 0.044 0.000 0.954 71 V CB 2.281 34.047 31.823 -0.095 0.000 1.055 71 V HN 0.375 nan 8.190 nan 0.000 0.429 72 Q N 2.108 121.698 119.800 -0.350 0.000 7.161 72 Q HA -0.155 4.185 4.340 -0.000 0.000 0.338 72 Q C 0.608 176.270 176.000 -0.565 0.000 1.505 72 Q CA 1.422 56.954 55.803 -0.452 0.000 0.504 72 Q CB -0.769 27.688 28.738 -0.468 0.000 0.201 72 Q HN 1.581 nan 8.270 nan 0.000 0.838 73 I N 0.000 119.925 120.570 -1.075 0.000 0.000 73 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 73 I CA 0.000 60.827 61.300 -0.788 0.000 0.000 73 I CB 0.000 37.813 38.000 -0.311 0.000 0.000 73 I HN 0.000 nan 8.210 nan 0.000 0.000