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 1b9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSEHRcIDT NVPENAAcYR YLDGTEEWRc LLYFKEDAGK cVPAPNMTcK DATA SEQUENCE DKNGGcAPEA EcKMNDKNEI VcKcTKEGSE PLFEGVFcSH H 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 S N 1.089 116.809 115.700 0.034 0.000 2.562 2 S HA 0.156 4.626 4.470 -0.001 0.000 0.281 2 S C 1.023 175.626 174.600 0.005 0.000 1.333 2 S CA 0.531 58.756 58.200 0.042 0.000 1.052 2 S CB 1.279 64.545 63.200 0.110 0.000 0.884 2 S HN 0.877 nan 8.310 nan 0.000 0.506 3 S N 2.897 118.581 115.700 -0.026 0.000 2.399 3 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 3 S C 1.493 176.029 174.600 -0.106 0.000 1.022 3 S CA 1.593 59.761 58.200 -0.052 0.000 0.983 3 S CB -0.678 62.496 63.200 -0.043 0.000 0.803 3 S HN 0.860 nan 8.310 nan 0.000 0.480 4 E N 0.279 120.381 120.200 -0.162 0.000 2.153 4 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 4 E C 1.399 177.739 176.600 -0.433 0.000 0.988 4 E CA 1.236 57.457 56.400 -0.299 0.000 0.811 4 E CB -0.095 29.344 29.700 -0.434 0.000 0.746 4 E HN 0.670 nan 8.360 nan 0.000 0.466 5 H N -0.345 118.566 119.070 -0.265 0.000 2.517 5 H HA 0.209 4.764 4.556 -0.001 0.000 0.282 5 H C -0.051 175.006 175.328 -0.452 0.000 1.023 5 H CA -0.046 55.685 56.048 -0.528 0.000 1.169 5 H CB 0.210 29.455 29.762 -0.862 0.000 1.454 5 H HN -0.025 nan 8.280 nan 0.000 0.556 6 R N 0.359 120.764 120.500 -0.158 0.000 2.543 6 R HA 0.121 4.461 4.340 -0.001 0.000 0.277 6 R C -0.064 176.173 176.300 -0.105 0.000 1.074 6 R CA -0.184 55.856 56.100 -0.100 0.000 1.076 6 R CB 0.679 30.948 30.300 -0.050 0.000 0.993 6 R HN 0.069 nan 8.270 nan 0.000 0.459 7 c N 3.351 121.911 118.600 -0.067 0.000 2.644 7 c HA 0.179 4.748 4.570 -0.001 0.000 0.417 7 c C 1.976 176.049 174.090 -0.029 0.000 1.304 7 c CA -0.211 56.093 56.329 -0.041 0.000 2.035 7 c CB -0.569 41.941 42.510 0.001 0.000 2.673 7 c HN 0.914 nan 8.230 nan 0.000 0.602 8 I N -1.649 118.908 120.570 -0.022 0.000 4.557 8 I HA 0.274 4.444 4.170 -0.001 0.000 0.333 8 I C 0.515 176.629 176.117 -0.006 0.000 1.332 8 I CA 0.403 61.691 61.300 -0.019 0.000 1.240 8 I CB -0.087 37.897 38.000 -0.028 0.000 1.312 8 I HN 0.381 nan 8.210 nan 0.000 0.457 9 D N 1.528 121.933 120.400 0.009 0.000 2.423 9 D HA 0.173 4.812 4.640 -0.001 0.000 0.208 9 D C 0.328 176.644 176.300 0.027 0.000 1.068 9 D CA 0.728 54.739 54.000 0.019 0.000 0.860 9 D CB 0.994 41.814 40.800 0.032 0.000 0.992 9 D HN 0.189 nan 8.370 nan 0.000 0.504 10 T N 1.064 115.637 114.554 0.032 0.000 2.824 10 T HA 0.203 4.552 4.350 -0.001 0.000 0.280 10 T C -0.028 174.660 174.700 -0.020 0.000 0.995 10 T CA -0.655 61.466 62.100 0.035 0.000 1.009 10 T CB 1.692 70.621 68.868 0.102 0.000 0.955 10 T HN -0.183 nan 8.240 nan 0.000 0.452 11 N N 3.185 121.853 118.700 -0.054 0.000 2.415 11 N HA 0.156 4.895 4.740 -0.001 0.000 0.250 11 N C -0.521 174.873 175.510 -0.194 0.000 1.127 11 N CA -0.237 52.754 53.050 -0.097 0.000 0.945 11 N CB 0.132 38.566 38.487 -0.088 0.000 1.196 11 N HN 0.287 nan 8.380 nan 0.000 0.499 12 V N 5.380 125.180 119.914 -0.191 0.000 2.614 12 V HA 0.246 4.366 4.120 -0.001 0.000 0.291 12 V C -1.539 174.330 176.094 -0.375 0.000 1.049 12 V CA -1.174 60.943 62.300 -0.306 0.000 1.038 12 V CB 0.606 32.333 31.823 -0.160 0.000 0.980 12 V HN 0.623 nan 8.190 nan 0.000 0.481 13 P HA 0.106 nan 4.420 nan 0.000 0.270 13 P C -0.004 177.108 177.300 -0.314 0.000 1.223 13 P CA -0.309 62.499 63.100 -0.486 0.000 0.785 13 P CB 0.443 31.706 31.700 -0.728 0.000 0.923 14 E N 1.835 121.893 120.200 -0.236 0.000 2.413 14 E HA -0.066 4.283 4.350 -0.001 0.000 0.263 14 E C 0.126 176.558 176.600 -0.281 0.000 1.015 14 E CA 0.124 56.401 56.400 -0.204 0.000 0.916 14 E CB -0.095 29.516 29.700 -0.149 0.000 0.947 14 E HN 0.383 nan 8.360 nan 0.000 0.440 15 N N 0.038 118.537 118.700 -0.334 0.000 2.747 15 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 15 N C -1.233 174.016 175.510 -0.435 0.000 1.107 15 N CA 1.061 53.766 53.050 -0.576 0.000 0.707 15 N CB -1.322 36.433 38.487 -1.220 0.000 1.054 15 N HN 0.437 nan 8.380 nan 0.000 0.555 16 A N -0.844 121.828 122.820 -0.247 0.000 2.423 16 A HA 0.927 5.247 4.320 -0.001 0.000 0.304 16 A C -0.222 177.265 177.584 -0.162 0.000 1.104 16 A CA 0.104 52.071 52.037 -0.118 0.000 0.757 16 A CB 1.850 20.862 19.000 0.020 0.000 1.313 16 A HN 0.398 nan 8.150 nan 0.000 0.423 17 A N -0.468 122.246 122.820 -0.176 0.000 2.299 17 A HA 0.762 5.082 4.320 -0.001 0.000 0.332 17 A C -0.456 177.120 177.584 -0.012 0.000 1.131 17 A CA -0.409 51.371 52.037 -0.427 0.000 0.844 17 A CB 0.934 19.228 19.000 -1.176 0.000 1.251 17 A HN 1.987 nan 8.150 nan 0.000 0.486 18 c N 0.136 118.714 118.600 -0.038 0.000 2.783 18 c HA 0.754 5.323 4.570 -0.001 0.000 0.312 18 c C -1.781 172.283 174.090 -0.045 0.000 1.182 18 c CA -0.607 55.792 56.329 0.117 0.000 1.432 18 c CB 0.801 43.379 42.510 0.113 0.000 1.933 18 c HN 0.877 nan 8.230 nan 0.000 0.473 19 Y N 4.029 124.118 120.300 -0.352 0.000 2.391 19 Y HA 0.654 5.204 4.550 -0.001 0.000 0.341 19 Y C -0.127 175.518 175.900 -0.425 0.000 0.965 19 Y CA -0.484 57.256 58.100 -0.600 0.000 1.067 19 Y CB 0.885 38.542 38.460 -1.338 0.000 1.199 19 Y HN 0.802 nan 8.280 nan 0.000 0.450 20 R N 5.633 125.758 120.500 -0.625 0.000 2.265 20 R HA 0.350 4.689 4.340 -0.001 0.000 0.328 20 R C -1.488 174.649 176.300 -0.271 0.000 0.969 20 R CA -0.331 55.589 56.100 -0.300 0.000 0.832 20 R CB 0.501 30.683 30.300 -0.197 0.000 1.139 20 R HN 0.724 nan 8.270 nan 0.000 0.457 21 Y N 2.597 122.972 120.300 0.125 0.000 2.289 21 Y HA 0.034 4.584 4.550 -0.001 0.000 0.332 21 Y C 1.344 177.330 175.900 0.145 0.000 1.324 21 Y CA -0.558 57.690 58.100 0.247 0.000 1.478 21 Y CB 0.509 39.106 38.460 0.229 0.000 1.378 21 Y HN 0.494 nan 8.280 nan 0.000 0.558 22 L N 1.099 122.543 121.223 0.369 0.000 2.187 22 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 22 L C 1.583 178.532 176.870 0.130 0.000 1.100 22 L CA 1.623 56.577 54.840 0.191 0.000 0.765 22 L CB -1.035 41.135 42.059 0.185 0.000 0.904 22 L HN 0.735 nan 8.230 nan 0.000 0.437 23 D N -2.151 118.339 120.400 0.150 0.000 2.340 23 D HA 0.118 4.758 4.640 -0.001 0.000 0.220 23 D C 1.616 177.968 176.300 0.086 0.000 1.039 23 D CA 0.760 54.815 54.000 0.092 0.000 0.866 23 D CB -0.131 40.707 40.800 0.063 0.000 0.913 23 D HN 0.245 nan 8.370 nan 0.000 0.523 24 G N 0.155 109.018 108.800 0.106 0.000 2.176 24 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.253 24 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.253 24 G C 0.532 175.497 174.900 0.108 0.000 0.979 24 G CA 0.528 45.675 45.100 0.078 0.000 0.641 24 G HN 0.788 nan 8.290 nan 0.000 0.530 25 T N -1.341 113.313 114.554 0.167 0.000 2.882 25 T HA 0.666 5.016 4.350 -0.001 0.000 0.287 25 T C -0.188 174.681 174.700 0.281 0.000 1.014 25 T CA -0.075 62.139 62.100 0.190 0.000 1.049 25 T CB 2.416 71.384 68.868 0.167 0.000 1.001 25 T HN 0.359 nan 8.240 nan 0.000 0.525 26 E N 0.202 120.546 120.200 0.240 0.000 2.266 26 E HA 0.436 4.785 4.350 -0.001 0.000 0.268 26 E C -0.975 175.801 176.600 0.293 0.000 0.879 26 E CA -0.747 55.794 56.400 0.235 0.000 0.762 26 E CB 2.286 32.080 29.700 0.157 0.000 1.199 26 E HN 0.785 nan 8.360 nan 0.000 0.422 27 E N 3.659 124.058 120.200 0.331 0.000 2.256 27 E HA 0.264 4.614 4.350 -0.001 0.000 0.268 27 E C -1.350 175.472 176.600 0.369 0.000 0.877 27 E CA -0.799 55.787 56.400 0.310 0.000 0.757 27 E CB 1.200 31.178 29.700 0.465 0.000 1.183 27 E HN 0.472 nan 8.360 nan 0.000 0.418 28 W N 3.572 124.991 121.300 0.199 0.000 2.570 28 W HA 0.704 5.364 4.660 -0.001 0.000 0.337 28 W C -0.889 175.690 176.519 0.101 0.000 1.067 28 W CA -1.048 56.390 57.345 0.155 0.000 1.229 28 W CB 0.653 30.146 29.460 0.055 0.000 1.355 28 W HN 0.400 nan 8.180 nan 0.000 0.555 29 R N 1.561 122.236 120.500 0.292 0.000 2.673 29 R HA 0.423 4.762 4.340 -0.001 0.000 0.281 29 R C -0.777 175.603 176.300 0.134 0.000 0.991 29 R CA -0.642 55.473 56.100 0.024 0.000 0.896 29 R CB 2.220 32.362 30.300 -0.263 0.000 1.201 29 R HN 0.458 nan 8.270 nan 0.000 0.457 30 c N 2.659 121.342 118.600 0.137 0.000 2.703 30 c HA 0.154 4.723 4.570 -0.001 0.000 0.411 30 c C 1.154 175.269 174.090 0.042 0.000 1.290 30 c CA -0.453 55.942 56.329 0.111 0.000 2.054 30 c CB -0.481 42.135 42.510 0.176 0.000 2.732 30 c HN 0.597 nan 8.230 nan 0.000 0.650 31 L N 2.202 123.437 121.223 0.019 0.000 2.473 31 L HA 0.200 4.540 4.340 -0.001 0.000 0.268 31 L C 0.504 177.507 176.870 0.223 0.000 1.215 31 L CA -0.277 54.615 54.840 0.087 0.000 0.823 31 L CB 0.051 42.147 42.059 0.062 0.000 1.099 31 L HN 0.519 nan 8.230 nan 0.000 0.483 32 L N 2.140 123.441 121.223 0.129 0.000 2.506 32 L HA -0.119 4.220 4.340 -0.001 0.000 0.281 32 L C -0.011 176.895 176.870 0.061 0.000 1.228 32 L CA 0.226 55.023 54.840 -0.073 0.000 0.850 32 L CB -0.289 41.609 42.059 -0.270 0.000 1.110 32 L HN 0.618 nan 8.230 nan 0.000 0.496 33 Y N -0.081 120.253 120.300 0.057 0.000 4.490 33 Y HA -0.249 4.300 4.550 -0.001 0.000 0.233 33 Y C -0.388 175.260 175.900 -0.420 0.000 1.101 33 Y CA 0.290 58.311 58.100 -0.132 0.000 2.010 33 Y CB -2.545 35.808 38.460 -0.178 0.000 1.622 33 Y HN 0.275 nan 8.280 nan 0.000 0.675 34 F N -0.257 119.745 119.950 0.086 0.000 2.599 34 F HA 0.646 5.172 4.527 -0.001 0.000 0.311 34 F C -0.015 175.809 175.800 0.039 0.000 1.076 34 F CA -1.494 56.547 58.000 0.068 0.000 0.937 34 F CB 2.211 41.251 39.000 0.066 0.000 1.282 34 F HN -0.186 nan 8.300 nan 0.000 0.460 35 K N 1.453 121.990 120.400 0.227 0.000 2.427 35 K HA 0.336 4.656 4.320 -0.001 0.000 0.252 35 K C -1.170 175.520 176.600 0.151 0.000 0.931 35 K CA -0.629 55.740 56.287 0.136 0.000 0.793 35 K CB 2.032 34.577 32.500 0.076 0.000 1.211 35 K HN 0.766 nan 8.250 nan 0.000 0.426 36 E N 2.364 122.638 120.200 0.124 0.000 2.338 36 E HA 0.044 4.393 4.350 -0.001 0.000 0.272 36 E C -1.326 175.347 176.600 0.121 0.000 1.029 36 E CA -0.120 56.374 56.400 0.156 0.000 0.872 36 E CB 0.873 30.635 29.700 0.103 0.000 1.015 36 E HN 0.496 nan 8.360 nan 0.000 0.417 37 D N 2.843 123.329 120.400 0.143 0.000 2.613 37 D HA 0.238 4.878 4.640 -0.001 0.000 0.230 37 D C -1.062 175.311 176.300 0.121 0.000 1.365 37 D CA 0.318 54.382 54.000 0.106 0.000 0.976 37 D CB 1.074 41.922 40.800 0.079 0.000 1.415 37 D HN 0.628 nan 8.370 nan 0.000 0.589 38 A N 2.879 125.773 122.820 0.124 0.000 2.560 38 A HA 0.169 4.488 4.320 -0.001 0.000 0.299 38 A C 1.552 179.223 177.584 0.145 0.000 1.484 38 A CA 1.968 54.078 52.037 0.121 0.000 0.749 38 A CB -1.992 17.054 19.000 0.076 0.000 1.072 38 A HN 1.920 nan 8.150 nan 0.000 0.426 39 G N -1.688 107.268 108.800 0.259 0.000 2.176 39 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 39 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 39 G C 0.077 174.968 174.900 -0.015 0.000 0.979 39 G CA 1.343 46.533 45.100 0.150 0.000 0.641 39 G HN 1.667 nan 8.290 nan 0.000 0.530 40 K N -0.293 120.152 120.400 0.076 0.000 2.259 40 K HA 0.637 4.957 4.320 -0.001 0.000 0.252 40 K C -0.555 176.108 176.600 0.105 0.000 0.936 40 K CA -0.723 55.584 56.287 0.033 0.000 0.810 40 K CB 1.366 33.889 32.500 0.039 0.000 1.143 40 K HN 0.084 nan 8.250 nan 0.000 0.427 41 c N 4.349 122.995 118.600 0.077 0.000 2.176 41 c HA 0.355 4.925 4.570 -0.001 0.000 0.329 41 c C -0.120 174.141 174.090 0.285 0.000 1.113 41 c CA -0.864 55.560 56.329 0.159 0.000 1.562 41 c CB -0.464 42.055 42.510 0.015 0.000 2.040 41 c HN 0.460 nan 8.230 nan 0.000 0.460 42 V N 6.402 126.474 119.914 0.264 0.000 2.686 42 V HA 0.284 4.404 4.120 -0.001 0.000 0.295 42 V C -2.024 174.205 176.094 0.225 0.000 1.057 42 V CA -1.478 60.959 62.300 0.229 0.000 1.012 42 V CB 1.226 33.123 31.823 0.123 0.000 1.006 42 V HN 0.591 nan 8.190 nan 0.000 0.477 43 P HA 0.301 nan 4.420 nan 0.000 0.267 43 P C -0.734 176.469 177.300 -0.162 0.000 1.205 43 P CA 0.049 63.009 63.100 -0.233 0.000 0.765 43 P CB 0.646 32.261 31.700 -0.142 0.000 0.828 44 A N 5.336 128.022 122.820 -0.224 0.000 3.300 44 A HA 0.374 4.694 4.320 -0.001 0.000 0.300 44 A C -1.831 175.736 177.584 -0.028 0.000 1.099 44 A CA -0.812 51.180 52.037 -0.076 0.000 0.846 44 A CB 0.539 19.527 19.000 -0.020 0.000 1.255 44 A HN 0.313 nan 8.150 nan 0.000 0.519 45 P HA -0.040 nan 4.420 nan 0.000 0.225 45 P C 0.148 177.472 177.300 0.040 0.000 1.156 45 P CA 0.944 64.015 63.100 -0.049 0.000 0.787 45 P CB 0.327 31.954 31.700 -0.122 0.000 0.802 46 N N -0.521 118.203 118.700 0.040 0.000 2.416 46 N HA 0.179 4.919 4.740 -0.001 0.000 0.267 46 N C 0.202 175.745 175.510 0.054 0.000 1.294 46 N CA -0.265 52.817 53.050 0.052 0.000 0.891 46 N CB 0.211 38.706 38.487 0.014 0.000 1.238 46 N HN 0.209 nan 8.380 nan 0.000 0.508 47 M N 1.301 120.944 119.600 0.070 0.000 2.248 47 M HA 0.020 4.500 4.480 -0.001 0.000 0.337 47 M C 0.717 177.030 176.300 0.021 0.000 1.121 47 M CA 0.541 55.858 55.300 0.028 0.000 1.155 47 M CB 0.609 33.212 32.600 0.005 0.000 1.514 47 M HN 0.165 nan 8.290 nan 0.000 0.452 48 T N -0.194 114.361 114.554 0.002 0.000 2.905 48 T HA 0.338 4.687 4.350 -0.001 0.000 0.283 48 T C 0.727 175.414 174.700 -0.020 0.000 1.031 48 T CA -1.058 61.041 62.100 -0.002 0.000 1.002 48 T CB 1.015 69.885 68.868 0.003 0.000 1.200 48 T HN 0.817 nan 8.240 nan 0.000 0.560 49 c N 0.304 118.892 118.600 -0.020 0.000 2.430 49 c HA 0.110 4.680 4.570 -0.001 0.000 0.288 49 c C 2.475 176.550 174.090 -0.025 0.000 1.448 49 c CA 0.275 56.588 56.329 -0.028 0.000 1.784 49 c CB -1.439 41.057 42.510 -0.023 0.000 1.776 49 c HN 0.846 nan 8.230 nan 0.000 0.547 50 K N 0.274 120.663 120.400 -0.018 0.000 2.418 50 K HA -0.035 4.285 4.320 -0.001 0.000 0.195 50 K C 0.135 176.724 176.600 -0.019 0.000 1.035 50 K CA 0.585 56.862 56.287 -0.017 0.000 1.003 50 K CB -0.002 32.491 32.500 -0.011 0.000 0.793 50 K HN 0.355 nan 8.250 nan 0.000 0.494 51 D N 1.399 121.786 120.400 -0.021 0.000 2.454 51 D HA 0.051 4.691 4.640 -0.001 0.000 0.225 51 D C -0.610 175.671 176.300 -0.031 0.000 1.081 51 D CA -0.107 53.880 54.000 -0.021 0.000 0.864 51 D CB 0.370 41.161 40.800 -0.015 0.000 1.040 51 D HN -0.079 nan 8.370 nan 0.000 0.517 52 K N 3.000 123.380 120.400 -0.034 0.000 3.077 52 K HA -0.298 4.022 4.320 -0.001 0.000 0.264 52 K C 0.237 176.803 176.600 -0.056 0.000 1.008 52 K CA 0.630 56.889 56.287 -0.046 0.000 0.740 52 K CB -2.249 30.222 32.500 -0.049 0.000 1.273 52 K HN 0.718 nan 8.250 nan 0.000 0.477 53 N N -0.788 117.882 118.700 -0.050 0.000 2.741 53 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 53 N C 0.711 176.183 175.510 -0.064 0.000 1.115 53 N CA 2.532 55.549 53.050 -0.054 0.000 0.724 53 N CB -1.221 37.230 38.487 -0.060 0.000 1.090 53 N HN 1.019 nan 8.380 nan 0.000 0.558 54 G N -1.898 106.863 108.800 -0.064 0.000 2.168 54 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.263 54 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.263 54 G C 1.561 176.391 174.900 -0.116 0.000 0.977 54 G CA 1.093 46.142 45.100 -0.086 0.000 0.659 54 G HN 1.752 nan 8.290 nan 0.000 0.533 55 G N -2.413 106.330 108.800 -0.096 0.000 2.176 55 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.253 55 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.253 55 G C 0.734 175.562 174.900 -0.120 0.000 0.979 55 G CA 0.618 45.656 45.100 -0.104 0.000 0.641 55 G HN 1.545 nan 8.290 nan 0.000 0.530 56 c N 1.603 120.137 118.600 -0.110 0.000 2.604 56 c HA 0.722 5.291 4.570 -0.001 0.000 0.396 56 c C 1.666 175.683 174.090 -0.123 0.000 1.282 56 c CA -0.068 56.200 56.329 -0.102 0.000 2.292 56 c CB 0.481 42.946 42.510 -0.075 0.000 2.633 56 c HN 1.311 nan 8.230 nan 0.000 0.620 57 A N 3.769 126.510 122.820 -0.132 0.000 2.555 57 A HA 0.208 4.527 4.320 -0.001 0.000 0.233 57 A C -0.967 176.557 177.584 -0.100 0.000 1.060 57 A CA -0.302 51.644 52.037 -0.151 0.000 0.759 57 A CB -0.409 18.528 19.000 -0.105 0.000 0.995 57 A HN 0.764 nan 8.150 nan 0.000 0.506 58 P HA -0.199 nan 4.420 nan 0.000 0.216 58 P C 1.056 178.327 177.300 -0.048 0.000 1.150 58 P CA 1.777 64.836 63.100 -0.068 0.000 0.843 58 P CB 0.080 31.741 31.700 -0.065 0.000 0.787 59 E N -0.651 119.526 120.200 -0.039 0.000 2.489 59 E HA 0.152 4.502 4.350 -0.001 0.000 0.193 59 E C 0.560 177.146 176.600 -0.024 0.000 1.057 59 E CA -0.065 56.320 56.400 -0.025 0.000 0.866 59 E CB -0.351 29.341 29.700 -0.014 0.000 0.916 59 E HN 0.041 nan 8.360 nan 0.000 0.500 60 A N 1.357 124.158 122.820 -0.032 0.000 2.271 60 A HA 0.311 4.630 4.320 -0.001 0.000 0.288 60 A C -0.128 177.439 177.584 -0.028 0.000 1.094 60 A CA -0.485 51.535 52.037 -0.028 0.000 0.828 60 A CB 0.565 19.545 19.000 -0.033 0.000 1.091 60 A HN 0.255 nan 8.150 nan 0.000 0.493 61 E N 0.130 120.316 120.200 -0.023 0.000 2.197 61 E HA 0.390 4.740 4.350 -0.001 0.000 0.281 61 E C -1.077 175.508 176.600 -0.024 0.000 0.995 61 E CA -0.564 55.823 56.400 -0.021 0.000 0.808 61 E CB 1.063 30.754 29.700 -0.015 0.000 1.093 61 E HN 0.639 nan 8.360 nan 0.000 0.394 62 c N 5.278 123.862 118.600 -0.026 0.000 2.319 62 c HA 0.527 5.097 4.570 -0.001 0.000 0.335 62 c C -0.662 173.417 174.090 -0.019 0.000 1.274 62 c CA -0.391 55.920 56.329 -0.029 0.000 1.806 62 c CB -0.357 42.131 42.510 -0.038 0.000 2.329 62 c HN 0.776 nan 8.230 nan 0.000 0.524 63 K N 5.411 125.803 120.400 -0.013 0.000 2.422 63 K HA 0.541 4.861 4.320 -0.001 0.000 0.251 63 K C -0.891 175.710 176.600 0.002 0.000 0.933 63 K CA -0.643 55.642 56.287 -0.004 0.000 0.798 63 K CB 1.700 34.200 32.500 -0.001 0.000 1.238 63 K HN 0.572 nan 8.250 nan 0.000 0.428 64 M N 2.258 121.862 119.600 0.007 0.000 2.146 64 M HA 0.199 4.679 4.480 -0.001 0.000 0.357 64 M C 0.297 176.610 176.300 0.021 0.000 1.261 64 M CA -0.374 54.936 55.300 0.018 0.000 1.106 64 M CB 0.291 32.901 32.600 0.016 0.000 1.612 64 M HN 0.545 nan 8.290 nan 0.000 0.470 65 N N 1.458 120.177 118.700 0.032 0.000 2.347 65 N HA 0.024 4.764 4.740 -0.001 0.000 0.253 65 N C 0.132 175.656 175.510 0.023 0.000 1.274 65 N CA 0.064 53.132 53.050 0.029 0.000 0.941 65 N CB 0.942 39.454 38.487 0.041 0.000 1.200 65 N HN 0.563 nan 8.380 nan 0.000 0.514 66 D N 0.066 120.476 120.400 0.017 0.000 2.219 66 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 66 D C 0.787 177.094 176.300 0.012 0.000 0.970 66 D CA 1.191 55.198 54.000 0.012 0.000 0.851 66 D CB 0.274 41.079 40.800 0.009 0.000 0.943 66 D HN 0.372 nan 8.370 nan 0.000 0.488 67 K N -0.081 120.327 120.400 0.014 0.000 2.458 67 K HA 0.134 4.453 4.320 -0.001 0.000 0.194 67 K C -0.268 176.341 176.600 0.014 0.000 1.024 67 K CA 0.104 56.397 56.287 0.009 0.000 1.108 67 K CB 0.087 32.591 32.500 0.006 0.000 0.846 67 K HN 0.064 nan 8.250 nan 0.000 0.518 68 N N 0.524 119.240 118.700 0.026 0.000 2.818 68 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 68 N C -1.231 174.327 175.510 0.081 0.000 1.108 68 N CA 0.463 53.536 53.050 0.039 0.000 0.745 68 N CB -0.538 37.963 38.487 0.023 0.000 1.104 68 N HN 0.292 nan 8.380 nan 0.000 0.557 69 E N 0.342 120.597 120.200 0.092 0.000 2.277 69 E HA 0.367 4.716 4.350 -0.001 0.000 0.274 69 E C 0.041 176.736 176.600 0.158 0.000 1.022 69 E CA -0.550 55.954 56.400 0.174 0.000 0.853 69 E CB 1.241 31.015 29.700 0.123 0.000 1.086 69 E HN 0.181 nan 8.360 nan 0.000 0.397 70 I N 2.533 123.224 120.570 0.201 0.000 2.395 70 I HA 0.113 4.283 4.170 -0.001 0.000 0.289 70 I C -0.476 175.653 176.117 0.019 0.000 1.023 70 I CA -0.411 60.901 61.300 0.019 0.000 1.350 70 I CB 1.163 39.054 38.000 -0.182 0.000 1.409 70 I HN 0.119 nan 8.210 nan 0.000 0.507 71 V N 6.393 126.311 119.914 0.006 0.000 2.376 71 V HA 0.260 4.379 4.120 -0.001 0.000 0.287 71 V C -0.420 175.669 176.094 -0.010 0.000 1.015 71 V CA -0.539 61.767 62.300 0.010 0.000 0.834 71 V CB 1.375 33.209 31.823 0.018 0.000 1.001 71 V HN 0.820 nan 8.190 nan 0.000 0.428 72 c N 4.864 123.456 118.600 -0.013 0.000 2.350 72 c HA 0.635 5.205 4.570 -0.001 0.000 0.348 72 c C 0.268 174.352 174.090 -0.010 0.000 1.260 72 c CA -0.870 55.447 56.329 -0.020 0.000 1.966 72 c CB 0.646 43.141 42.510 -0.025 0.000 2.380 72 c HN 0.891 nan 8.230 nan 0.000 0.535 73 K N 1.792 122.184 120.400 -0.013 0.000 2.413 73 K HA 0.502 4.821 4.320 -0.001 0.000 0.257 73 K C -1.245 175.348 176.600 -0.013 0.000 0.946 73 K CA -0.253 56.027 56.287 -0.010 0.000 0.823 73 K CB 0.698 33.193 32.500 -0.009 0.000 1.109 73 K HN 0.808 nan 8.250 nan 0.000 0.427 74 c N 4.339 122.931 118.600 -0.012 0.000 2.322 74 c HA 0.126 4.696 4.570 -0.001 0.000 0.343 74 c C 1.796 175.877 174.090 -0.014 0.000 1.190 74 c CA -0.509 55.812 56.329 -0.013 0.000 1.704 74 c CB -0.677 41.825 42.510 -0.014 0.000 2.293 74 c HN 0.973 nan 8.230 nan 0.000 0.523 75 T N -0.264 114.283 114.554 -0.011 0.000 2.985 75 T HA -0.050 4.299 4.350 -0.001 0.000 0.266 75 T C 0.791 175.486 174.700 -0.007 0.000 1.076 75 T CA 0.543 62.637 62.100 -0.009 0.000 1.135 75 T CB 0.102 68.965 68.868 -0.008 0.000 0.890 75 T HN 0.643 nan 8.240 nan 0.000 0.480 76 K N 2.101 122.499 120.400 -0.004 0.000 2.489 76 K HA 0.056 4.375 4.320 -0.001 0.000 0.278 76 K C 0.164 176.760 176.600 -0.007 0.000 1.000 76 K CA 0.108 56.397 56.287 0.004 0.000 1.012 76 K CB 0.370 32.882 32.500 0.019 0.000 0.903 76 K HN 0.430 nan 8.250 nan 0.000 0.485 77 E N 0.729 120.928 120.200 -0.001 0.000 2.414 77 E HA -0.028 4.322 4.350 -0.001 0.000 0.263 77 E C 0.697 177.269 176.600 -0.048 0.000 1.000 77 E CA 0.876 57.267 56.400 -0.016 0.000 0.914 77 E CB 0.377 30.078 29.700 0.000 0.000 0.948 77 E HN 0.858 nan 8.360 nan 0.000 0.444 78 G N 2.898 111.635 108.800 -0.105 0.000 2.168 78 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.263 78 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.263 78 G C 0.189 174.874 174.900 -0.358 0.000 0.977 78 G CA 0.646 45.591 45.100 -0.258 0.000 0.659 78 G HN 0.642 nan 8.290 nan 0.000 0.533 79 S N -0.639 114.963 115.700 -0.163 0.000 2.562 79 S HA 0.727 5.197 4.470 -0.001 0.000 0.275 79 S C -0.243 174.301 174.600 -0.094 0.000 1.281 79 S CA -0.299 57.836 58.200 -0.109 0.000 1.045 79 S CB 2.530 65.709 63.200 -0.036 0.000 0.962 79 S HN 0.399 nan 8.310 nan 0.000 0.503 80 E N 1.855 122.008 120.200 -0.078 0.000 2.312 80 E HA 0.477 4.827 4.350 -0.001 0.000 0.267 80 E C -2.776 173.802 176.600 -0.036 0.000 0.894 80 E CA -2.810 53.555 56.400 -0.059 0.000 0.773 80 E CB 2.204 31.862 29.700 -0.069 0.000 1.241 80 E HN 0.521 nan 8.360 nan 0.000 0.432 81 P HA 0.148 nan 4.420 nan 0.000 0.276 81 P C -0.943 176.345 177.300 -0.020 0.000 1.230 81 P CA -0.421 62.678 63.100 -0.001 0.000 0.776 81 P CB 0.679 32.383 31.700 0.005 0.000 0.888 82 L N 5.109 126.343 121.223 0.017 0.000 2.317 82 L HA 0.410 4.749 4.340 -0.001 0.000 0.281 82 L C 0.461 177.375 176.870 0.074 0.000 1.024 82 L CA -0.506 54.272 54.840 -0.104 0.000 0.810 82 L CB -0.518 41.503 42.059 -0.063 0.000 1.240 82 L HN 0.319 nan 8.230 nan 0.000 0.427 83 F N 1.844 121.859 119.950 0.108 0.000 3.027 83 F HA -0.283 4.244 4.527 -0.001 0.000 0.276 83 F C 1.125 176.973 175.800 0.079 0.000 0.967 83 F CA 0.891 58.956 58.000 0.108 0.000 0.929 83 F CB -2.155 36.939 39.000 0.156 0.000 0.873 83 F HN 0.789 nan 8.300 nan 0.000 0.787 84 E N -2.212 118.079 120.200 0.151 0.000 3.286 84 E HA -0.191 4.158 4.350 -0.001 0.000 0.292 84 E C 1.385 178.030 176.600 0.075 0.000 0.928 84 E CA 0.945 57.406 56.400 0.102 0.000 0.982 84 E CB -1.502 28.268 29.700 0.116 0.000 1.500 84 E HN 1.515 nan 8.360 nan 0.000 0.441 85 G N -1.339 107.514 108.800 0.090 0.000 2.163 85 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.213 85 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.213 85 G C 0.778 175.691 174.900 0.021 0.000 0.991 85 G CA 0.073 45.201 45.100 0.047 0.000 0.653 85 G HN 0.280 nan 8.290 nan 0.000 0.518 86 V N -0.680 119.270 119.914 0.061 0.000 2.490 86 V HA 0.183 4.302 4.120 -0.001 0.000 0.250 86 V C 1.150 177.066 176.094 -0.297 0.000 1.061 86 V CA 1.874 64.120 62.300 -0.090 0.000 1.064 86 V CB -0.430 31.380 31.823 -0.021 0.000 0.670 86 V HN 0.354 nan 8.190 nan 0.000 0.461 87 F N -2.397 117.608 119.950 0.091 0.000 2.588 87 F HA 0.578 5.105 4.527 -0.000 0.000 0.314 87 F C -0.219 175.555 175.800 -0.044 0.000 1.069 87 F CA -0.818 57.179 58.000 -0.005 0.000 0.931 87 F CB 1.407 40.380 39.000 -0.045 0.000 1.260 87 F HN -0.263 nan 8.300 nan 0.000 0.465 88 c N 1.720 120.383 118.600 0.106 0.000 2.408 88 c HA 0.794 5.363 4.570 -0.001 0.000 0.321 88 c C -0.159 173.917 174.090 -0.024 0.000 1.245 88 c CA -0.747 55.598 56.329 0.027 0.000 1.523 88 c CB 0.669 43.184 42.510 0.009 0.000 2.178 88 c HN 0.847 nan 8.230 nan 0.000 0.488 89 S N 1.970 117.646 115.700 -0.038 0.000 2.667 89 S HA 0.510 4.980 4.470 -0.001 0.000 0.292 89 S C -0.947 173.659 174.600 0.010 0.000 1.126 89 S CA -0.471 57.703 58.200 -0.044 0.000 0.881 89 S CB 1.025 64.174 63.200 -0.085 0.000 1.132 89 S HN 0.854 nan 8.310 nan 0.000 0.492 90 H N 1.527 120.585 119.070 -0.019 0.000 2.819 90 H HA 0.409 4.964 4.556 -0.001 0.000 0.303 90 H C 1.151 176.481 175.328 0.003 0.000 1.058 90 H CA 2.137 58.185 56.048 0.000 0.000 1.471 90 H CB -0.690 29.081 29.762 0.015 0.000 1.480 90 H HN 1.274 nan 8.280 nan 0.000 0.517 91 H N 0.000 118.936 119.070 -0.224 0.000 2.539 91 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 91 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 91 H CB 0.000 29.805 29.762 0.071 0.000 1.292 91 H HN 0.000 nan 8.280 nan 0.000 0.496