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 1iby_1_A DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.051 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 H N -0.997 117.975 119.070 -0.163 0.000 4.370 2 H HA -0.193 4.363 4.556 0.000 0.000 0.114 2 H C -0.496 174.619 175.328 -0.355 0.000 0.638 2 H CA 1.408 57.312 56.048 -0.239 0.000 1.203 2 H CB -2.359 27.295 29.762 -0.180 0.000 0.562 2 H HN 0.455 nan 8.280 nan 0.000 0.652 3 N N 1.064 119.345 118.700 -0.699 0.000 2.453 3 N HA 0.324 5.064 4.740 0.000 0.000 0.253 3 N C -0.531 174.714 175.510 -0.441 0.000 1.252 3 N CA 0.121 52.822 53.050 -0.583 0.000 0.917 3 N CB 0.527 38.790 38.487 -0.374 0.000 1.117 3 N HN 0.223 nan 8.380 nan 0.000 0.442 4 F N -0.304 119.568 119.950 -0.130 0.000 2.408 4 F HA 0.415 4.942 4.527 0.000 0.000 0.325 4 F C 0.607 176.373 175.800 -0.057 0.000 1.082 4 F CA -0.693 57.276 58.000 -0.052 0.000 1.032 4 F CB 1.108 40.107 39.000 -0.001 0.000 1.259 4 F HN 0.448 nan 8.300 nan 0.000 0.503 5 N N 0.950 119.765 118.700 0.191 0.000 2.531 5 N HA 0.365 5.105 4.740 0.000 0.000 0.268 5 N C -1.721 173.850 175.510 0.101 0.000 1.023 5 N CA -0.162 52.941 53.050 0.087 0.000 0.896 5 N CB 2.150 40.666 38.487 0.049 0.000 1.233 5 N HN 0.157 nan 8.380 nan 0.000 0.512 6 V N 2.574 122.528 119.914 0.067 0.000 2.384 6 V HA 0.390 4.510 4.120 0.000 0.000 0.287 6 V C 0.135 176.263 176.094 0.057 0.000 1.020 6 V CA -0.730 61.621 62.300 0.085 0.000 0.850 6 V CB 1.986 33.882 31.823 0.122 0.000 0.987 6 V HN 0.239 nan 8.190 nan 0.000 0.436 7 V N 6.477 126.434 119.914 0.071 0.000 2.398 7 V HA 0.476 4.596 4.120 0.000 0.000 0.286 7 V C -0.014 176.122 176.094 0.069 0.000 1.026 7 V CA -0.444 61.887 62.300 0.050 0.000 0.868 7 V CB 1.774 33.621 31.823 0.039 0.000 0.982 7 V HN 0.664 nan 8.190 nan 0.000 0.443 8 I N 5.087 125.688 120.570 0.052 0.000 2.304 8 I HA 0.371 4.541 4.170 0.000 0.000 0.291 8 I C -0.125 175.961 176.117 -0.051 0.000 1.018 8 I CA -0.050 61.275 61.300 0.041 0.000 1.260 8 I CB 0.771 38.823 38.000 0.086 0.000 1.390 8 I HN 0.662 nan 8.210 nan 0.000 0.475 9 N N 4.373 123.021 118.700 -0.087 0.000 2.314 9 N HA 0.699 5.439 4.740 0.000 0.000 0.304 9 N C -0.793 174.457 175.510 -0.434 0.000 1.073 9 N CA -0.548 52.345 53.050 -0.261 0.000 0.822 9 N CB 2.104 40.429 38.487 -0.270 0.000 1.280 9 N HN 0.653 nan 8.380 nan 0.000 0.489 10 A N 1.533 124.004 122.820 -0.581 0.000 2.312 10 A HA 0.660 4.980 4.320 0.000 0.000 0.328 10 A C -1.523 175.532 177.584 -0.883 0.000 1.158 10 A CA -0.320 51.362 52.037 -0.593 0.000 0.821 10 A CB 0.239 18.997 19.000 -0.404 0.000 1.170 10 A HN 0.698 nan 8.150 nan 0.000 0.490 11 Y N 0.679 120.716 120.300 -0.437 0.000 2.346 11 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 11 Y C -0.446 175.220 175.900 -0.390 0.000 0.985 11 Y CA -0.742 57.173 58.100 -0.309 0.000 1.112 11 Y CB 2.202 40.532 38.460 -0.215 0.000 1.170 11 Y HN 0.650 nan 8.280 nan 0.000 0.447 12 D N 2.971 123.345 120.400 -0.043 0.000 2.464 12 D HA 0.262 4.902 4.640 0.000 0.000 0.243 12 D C -1.013 175.366 176.300 0.133 0.000 1.104 12 D CA -0.164 53.925 54.000 0.149 0.000 0.883 12 D CB 0.981 41.946 40.800 0.275 0.000 1.050 12 D HN 0.468 nan 8.370 nan 0.000 0.524 13 T N 2.568 117.197 114.554 0.125 0.000 2.770 13 T HA 0.472 4.822 4.350 0.000 0.000 0.283 13 T C -0.219 174.530 174.700 0.082 0.000 0.988 13 T CA -0.417 61.736 62.100 0.089 0.000 0.957 13 T CB 1.438 70.343 68.868 0.061 0.000 0.930 13 T HN 0.120 nan 8.240 nan 0.000 0.443 14 T N 4.139 118.732 114.554 0.064 0.000 2.965 14 T HA 0.491 4.841 4.350 0.000 0.000 0.306 14 T C -0.327 174.395 174.700 0.036 0.000 0.991 14 T CA -0.476 61.654 62.100 0.051 0.000 1.001 14 T CB 0.319 69.218 68.868 0.050 0.000 0.984 14 T HN 0.493 nan 8.240 nan 0.000 0.446 15 I N 5.170 125.757 120.570 0.029 0.000 2.537 15 I HA 0.257 4.427 4.170 0.000 0.000 0.276 15 I C -1.970 174.158 176.117 0.018 0.000 1.063 15 I CA -2.439 58.874 61.300 0.021 0.000 1.144 15 I CB 2.163 40.173 38.000 0.017 0.000 1.252 15 I HN 0.299 nan 8.210 nan 0.000 0.480 16 P HA -0.173 nan 4.420 nan 0.000 0.216 16 P C 0.167 177.473 177.300 0.011 0.000 1.153 16 P CA 1.433 64.542 63.100 0.014 0.000 0.858 16 P CB 0.298 32.006 31.700 0.012 0.000 0.789 17 E N -0.848 119.359 120.200 0.010 0.000 2.317 17 E HA 0.308 4.658 4.350 0.000 0.000 0.270 17 E C -1.648 174.956 176.600 0.008 0.000 0.899 17 E CA -0.863 55.541 56.400 0.008 0.000 0.814 17 E CB 0.618 30.322 29.700 0.007 0.000 1.296 17 E HN -0.199 nan 8.360 nan 0.000 0.404 18 L N 4.736 125.963 121.223 0.007 0.000 2.276 18 L HA 0.483 4.823 4.340 0.000 0.000 0.286 18 L C -1.040 175.833 176.870 0.004 0.000 1.061 18 L CA 0.114 54.958 54.840 0.006 0.000 0.807 18 L CB 0.949 43.011 42.059 0.005 0.000 1.177 18 L HN 0.628 nan 8.230 nan 0.000 0.429 19 N N 4.977 123.679 118.700 0.004 0.000 2.640 19 N HA 0.533 5.273 4.740 0.000 0.000 0.262 19 N C -1.819 173.692 175.510 0.003 0.000 1.174 19 N CA -0.460 52.592 53.050 0.003 0.000 0.791 19 N CB 1.114 39.603 38.487 0.004 0.000 1.279 19 N HN 0.494 nan 8.380 nan 0.000 0.535 20 V N -0.132 119.783 119.914 0.002 0.000 2.888 20 V HA 0.548 4.668 4.120 0.000 0.000 0.309 20 V C 0.107 176.202 176.094 0.001 0.000 1.114 20 V CA -0.668 61.633 62.300 0.002 0.000 0.940 20 V CB 1.565 33.389 31.823 0.001 0.000 1.021 20 V HN 0.686 nan 8.190 nan 0.000 0.426 21 E N 2.488 122.689 120.200 0.001 0.000 2.360 21 E HA -0.251 4.099 4.350 0.000 0.000 0.238 21 E C 1.220 177.821 176.600 0.001 0.000 1.186 21 E CA 0.798 57.198 56.400 0.001 0.000 0.719 21 E CB -1.473 28.227 29.700 0.000 0.000 1.236 21 E HN 2.176 nan 8.360 nan 0.000 0.386 22 G N -1.479 107.322 108.800 0.001 0.000 2.168 22 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 22 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 22 G C 0.291 175.192 174.900 0.001 0.000 0.977 22 G CA 0.356 45.457 45.100 0.001 0.000 0.659 22 G HN 0.373 nan 8.290 nan 0.000 0.533 23 V N 1.299 121.213 119.914 0.001 0.000 2.513 23 V HA 0.785 4.905 4.120 0.000 0.000 0.299 23 V C 0.466 176.560 176.094 0.001 0.000 1.035 23 V CA 0.117 62.418 62.300 0.001 0.000 0.889 23 V CB 1.903 33.725 31.823 -0.000 0.000 0.988 23 V HN 0.786 nan 8.190 nan 0.000 0.440 24 T N 1.674 116.229 114.554 0.001 0.000 2.812 24 T HA 0.800 5.150 4.350 0.000 0.000 0.282 24 T C -0.898 173.803 174.700 0.002 0.000 0.990 24 T CA -0.663 61.439 62.100 0.002 0.000 0.960 24 T CB 1.491 70.360 68.868 0.003 0.000 0.948 24 T HN 0.311 nan 8.240 nan 0.000 0.438 25 V N 4.005 123.921 119.914 0.003 0.000 2.656 25 V HA 0.641 4.761 4.120 0.000 0.000 0.307 25 V C -0.132 175.965 176.094 0.005 0.000 1.051 25 V CA -1.065 61.237 62.300 0.003 0.000 0.893 25 V CB 1.935 33.759 31.823 0.003 0.000 0.999 25 V HN 1.090 nan 8.190 nan 0.000 0.426 26 K N 2.295 122.698 120.400 0.006 0.000 2.221 26 K HA 0.580 4.900 4.320 0.000 0.000 0.243 26 K C -0.245 176.360 176.600 0.009 0.000 0.968 26 K CA -0.863 55.428 56.287 0.007 0.000 0.846 26 K CB 1.096 33.600 32.500 0.006 0.000 1.141 26 K HN 0.479 nan 8.250 nan 0.000 0.434 27 N N 0.924 119.631 118.700 0.010 0.000 2.705 27 N HA -0.185 4.555 4.740 0.000 0.000 0.255 27 N C -0.868 174.651 175.510 0.016 0.000 1.008 27 N CA 0.783 53.841 53.050 0.013 0.000 0.742 27 N CB -1.262 37.232 38.487 0.012 0.000 0.906 27 N HN 0.607 nan 8.380 nan 0.000 0.541 28 I N 0.528 121.108 120.570 0.017 0.000 2.371 28 I HA 0.252 4.422 4.170 0.000 0.000 0.290 28 I C 0.940 177.074 176.117 0.029 0.000 1.028 28 I CA -0.193 61.119 61.300 0.019 0.000 1.345 28 I CB 1.133 39.142 38.000 0.015 0.000 1.407 28 I HN -0.006 nan 8.210 nan 0.000 0.501 29 R N 5.706 126.228 120.500 0.036 0.000 2.518 29 R HA 0.715 5.055 4.340 0.000 0.000 0.287 29 R C -2.095 174.246 176.300 0.068 0.000 1.135 29 R CA -0.551 55.581 56.100 0.053 0.000 0.967 29 R CB 1.881 32.210 30.300 0.049 0.000 1.212 29 R HN 0.729 nan 8.270 nan 0.000 0.422 30 A N 4.701 127.573 122.820 0.087 0.000 2.459 30 A HA 0.658 4.978 4.320 0.000 0.000 0.296 30 A C -1.939 175.739 177.584 0.156 0.000 1.039 30 A CA -0.623 51.474 52.037 0.100 0.000 0.698 30 A CB 1.176 20.204 19.000 0.047 0.000 1.261 30 A HN 0.536 nan 8.150 nan 0.000 0.405 31 F N 3.761 123.732 119.950 0.035 0.000 2.460 31 F HA 0.644 5.171 4.527 0.000 0.000 0.341 31 F C -0.591 175.237 175.800 0.046 0.000 1.130 31 F CA -0.334 57.689 58.000 0.039 0.000 0.962 31 F CB 1.259 40.269 39.000 0.017 0.000 1.171 31 F HN 0.630 nan 8.300 nan 0.000 0.436 32 N N 3.901 122.346 118.700 -0.424 0.000 2.610 32 N HA 0.545 5.285 4.740 0.000 0.000 0.264 32 N C -1.931 173.391 175.510 -0.313 0.000 1.348 32 N CA -0.583 52.334 53.050 -0.222 0.000 0.819 32 N CB 2.731 41.191 38.487 -0.046 0.000 1.521 32 N HN 0.269 nan 8.380 nan 0.000 0.497 33 V N 1.785 121.573 119.914 -0.210 0.000 2.540 33 V HA 0.568 4.688 4.120 0.000 0.000 0.302 33 V C -0.373 175.594 176.094 -0.212 0.000 1.035 33 V CA -0.604 61.493 62.300 -0.338 0.000 0.873 33 V CB 1.825 33.268 31.823 -0.633 0.000 0.992 33 V HN 0.409 nan 8.190 nan 0.000 0.428 34 L N 3.593 124.784 121.223 -0.055 0.000 2.354 34 L HA 0.632 4.972 4.340 0.000 0.000 0.269 34 L C -0.637 176.301 176.870 0.113 0.000 1.005 34 L CA -0.846 54.044 54.840 0.083 0.000 0.819 34 L CB 2.301 44.440 42.059 0.134 0.000 1.311 34 L HN 0.485 nan 8.230 nan 0.000 0.423 35 N N 1.494 120.309 118.700 0.192 0.000 2.426 35 N HA 0.333 5.073 4.740 0.000 0.000 0.275 35 N C -1.108 174.495 175.510 0.154 0.000 1.019 35 N CA -0.302 52.878 53.050 0.217 0.000 0.941 35 N CB 1.203 39.854 38.487 0.274 0.000 1.123 35 N HN 0.504 nan 8.380 nan 0.000 0.486 36 E N 2.616 122.897 120.200 0.135 0.000 2.235 36 E HA 0.283 4.633 4.350 0.000 0.000 0.252 36 E C -2.381 174.280 176.600 0.102 0.000 0.886 36 E CA -1.685 54.779 56.400 0.106 0.000 0.767 36 E CB 2.124 31.884 29.700 0.101 0.000 1.205 36 E HN 0.411 nan 8.360 nan 0.000 0.421 37 P HA 0.109 nan 4.420 nan 0.000 0.276 37 P C -0.162 177.197 177.300 0.097 0.000 1.244 37 P CA -0.179 62.972 63.100 0.086 0.000 0.801 37 P CB 1.454 33.200 31.700 0.076 0.000 1.006 38 E N -0.327 119.921 120.200 0.080 0.000 2.230 38 E HA 0.021 4.371 4.350 0.000 0.000 0.192 38 E C 0.056 176.690 176.600 0.056 0.000 0.987 38 E CA 0.914 57.364 56.400 0.083 0.000 0.841 38 E CB 0.050 29.791 29.700 0.069 0.000 0.783 38 E HN 0.475 nan 8.360 nan 0.000 0.481 39 T N 1.579 116.152 114.554 0.031 0.000 2.797 39 T HA 0.494 4.844 4.350 0.000 0.000 0.279 39 T C -0.362 174.304 174.700 -0.057 0.000 0.991 39 T CA -0.456 61.647 62.100 0.003 0.000 0.979 39 T CB 1.247 70.121 68.868 0.010 0.000 0.943 39 T HN -0.041 nan 8.240 nan 0.000 0.444 40 L N 3.128 124.284 121.223 -0.112 0.000 2.356 40 L HA 0.701 5.041 4.340 0.000 0.000 0.277 40 L C -0.828 175.938 176.870 -0.174 0.000 0.996 40 L CA -1.168 53.468 54.840 -0.340 0.000 0.822 40 L CB 1.944 43.684 42.059 -0.531 0.000 1.256 40 L HN 0.332 nan 8.230 nan 0.000 0.413 41 V N 3.963 123.808 119.914 -0.115 0.000 2.487 41 V HA 0.649 4.769 4.120 0.000 0.000 0.298 41 V C -0.026 176.145 176.094 0.128 0.000 1.028 41 V CA -0.602 61.719 62.300 0.035 0.000 0.860 41 V CB 2.084 33.945 31.823 0.063 0.000 0.991 41 V HN 0.576 nan 8.190 nan 0.000 0.427 42 V N 2.461 122.454 119.914 0.131 0.000 3.167 42 V HA 0.812 4.932 4.120 0.000 0.000 0.310 42 V C -0.856 175.305 176.094 0.112 0.000 1.207 42 V CA -1.263 61.132 62.300 0.158 0.000 1.059 42 V CB 2.404 34.317 31.823 0.151 0.000 1.079 42 V HN 0.633 nan 8.190 nan 0.000 0.446 43 K N 1.117 121.568 120.400 0.085 0.000 2.123 43 K HA 0.471 4.791 4.320 0.000 0.000 0.259 43 K C -0.303 176.332 176.600 0.059 0.000 0.960 43 K CA -0.571 55.756 56.287 0.068 0.000 0.872 43 K CB 1.287 33.815 32.500 0.046 0.000 1.079 43 K HN 0.840 nan 8.250 nan 0.000 0.440 44 K N 0.747 121.193 120.400 0.078 0.000 2.489 44 K HA 0.048 4.368 4.320 0.000 0.000 0.278 44 K C 0.622 177.248 176.600 0.042 0.000 1.000 44 K CA 1.393 57.730 56.287 0.084 0.000 1.012 44 K CB -0.024 32.539 32.500 0.105 0.000 0.903 44 K HN 0.727 nan 8.250 nan 0.000 0.485 45 G N 2.965 111.779 108.800 0.024 0.000 2.217 45 G HA2 -0.221 3.739 3.960 0.000 0.000 0.246 45 G HA3 -0.221 3.739 3.960 0.000 0.000 0.246 45 G C -0.311 174.564 174.900 -0.042 0.000 0.990 45 G CA 0.166 45.265 45.100 -0.001 0.000 0.627 45 G HN 0.724 nan 8.290 nan 0.000 0.522 46 D N 1.364 121.733 120.400 -0.052 0.000 2.443 46 D HA 0.530 5.170 4.640 0.000 0.000 0.239 46 D C 0.757 176.969 176.300 -0.147 0.000 1.136 46 D CA 0.986 54.936 54.000 -0.082 0.000 0.879 46 D CB 1.166 41.941 40.800 -0.041 0.000 1.195 46 D HN 0.760 nan 8.370 nan 0.000 0.443 47 A N 2.377 125.099 122.820 -0.164 0.000 2.309 47 A HA 0.429 4.749 4.320 0.000 0.000 0.290 47 A C -0.206 177.297 177.584 -0.135 0.000 1.206 47 A CA -0.560 51.369 52.037 -0.181 0.000 0.850 47 A CB 0.392 19.274 19.000 -0.195 0.000 1.118 47 A HN 0.334 nan 8.150 nan 0.000 0.523 48 V N 3.176 122.887 119.914 -0.338 0.000 2.427 48 V HA 0.472 4.592 4.120 0.000 0.000 0.286 48 V C 0.218 176.177 176.094 -0.225 0.000 1.034 48 V CA -0.510 61.584 62.300 -0.343 0.000 0.893 48 V CB 1.453 32.709 31.823 -0.946 0.000 0.982 48 V HN 0.892 nan 8.190 nan 0.000 0.452 49 K N 3.556 123.915 120.400 -0.069 0.000 2.545 49 K HA 0.688 5.008 4.320 0.000 0.000 0.252 49 K C -1.772 174.810 176.600 -0.031 0.000 0.948 49 K CA -0.453 55.760 56.287 -0.123 0.000 0.827 49 K CB 1.934 34.203 32.500 -0.385 0.000 1.128 49 K HN 0.501 nan 8.250 nan 0.000 0.429 50 V N 4.528 124.462 119.914 0.033 0.000 2.378 50 V HA 0.283 4.403 4.120 0.000 0.000 0.288 50 V C -0.333 175.711 176.094 -0.084 0.000 1.016 50 V CA -1.024 61.300 62.300 0.040 0.000 0.840 50 V CB 1.534 33.373 31.823 0.028 0.000 0.994 50 V HN 0.487 nan 8.190 nan 0.000 0.431 51 V N 6.148 126.023 119.914 -0.065 0.000 2.372 51 V HA 0.229 4.349 4.120 0.000 0.000 0.261 51 V C 0.148 176.181 176.094 -0.101 0.000 1.055 51 V CA -0.239 62.010 62.300 -0.085 0.000 0.930 51 V CB 1.391 33.176 31.823 -0.064 0.000 1.031 51 V HN 0.640 nan 8.190 nan 0.000 0.479 52 V N 5.683 125.500 119.914 -0.161 0.000 2.333 52 V HA 0.322 4.442 4.120 0.000 0.000 0.274 52 V C 0.233 176.277 176.094 -0.082 0.000 1.028 52 V CA -0.599 61.599 62.300 -0.170 0.000 0.851 52 V CB 1.144 32.763 31.823 -0.340 0.000 1.000 52 V HN 0.876 nan 8.190 nan 0.000 0.456 53 E N 4.042 124.218 120.200 -0.040 0.000 2.081 53 E HA 0.233 4.583 4.350 0.000 0.000 0.276 53 E C -0.221 176.375 176.600 -0.007 0.000 0.950 53 E CA -0.243 56.145 56.400 -0.022 0.000 0.776 53 E CB 1.229 30.920 29.700 -0.015 0.000 1.094 53 E HN 0.674 nan 8.360 nan 0.000 0.402 54 N N 3.415 122.112 118.700 -0.004 0.000 2.415 54 N HA 0.024 4.764 4.740 0.000 0.000 0.246 54 N C 0.337 175.838 175.510 -0.014 0.000 1.078 54 N CA -0.322 52.732 53.050 0.006 0.000 0.942 54 N CB 0.376 38.877 38.487 0.023 0.000 1.140 54 N HN 0.191 nan 8.380 nan 0.000 0.501 55 K N 1.106 121.484 120.400 -0.035 0.000 2.374 55 K HA 0.034 4.354 4.320 0.000 0.000 0.196 55 K C 0.530 177.078 176.600 -0.087 0.000 1.023 55 K CA -0.025 56.226 56.287 -0.061 0.000 1.103 55 K CB 0.232 32.685 32.500 -0.078 0.000 0.848 55 K HN 0.380 nan 8.250 nan 0.000 0.528 56 S N 2.743 118.396 115.700 -0.078 0.000 2.572 56 S HA 0.101 4.571 4.470 0.000 0.000 0.279 56 S C -1.524 173.050 174.600 -0.043 0.000 1.341 56 S CA -1.090 57.056 58.200 -0.089 0.000 1.043 56 S CB 0.782 63.941 63.200 -0.068 0.000 0.887 56 S HN 0.014 nan 8.310 nan 0.000 0.516 57 P HA 0.120 nan 4.420 nan 0.000 0.242 57 P C 0.250 177.559 177.300 0.015 0.000 1.197 57 P CA 0.524 63.619 63.100 -0.009 0.000 0.765 57 P CB -0.488 31.211 31.700 -0.003 0.000 0.936 58 I N -5.600 114.987 120.570 0.029 0.000 3.264 58 I HA 0.496 4.666 4.170 0.000 0.000 0.315 58 I C -0.527 175.645 176.117 0.092 0.000 1.154 58 I CA -1.485 59.852 61.300 0.062 0.000 0.962 58 I CB 1.844 39.895 38.000 0.084 0.000 1.265 58 I HN -0.447 nan 8.210 nan 0.000 0.463 59 S N 1.830 117.595 115.700 0.109 0.000 2.558 59 S HA 0.175 4.645 4.470 0.000 0.000 0.288 59 S C -0.288 174.429 174.600 0.194 0.000 1.318 59 S CA -0.231 58.034 58.200 0.108 0.000 1.056 59 S CB -0.040 63.203 63.200 0.071 0.000 0.853 59 S HN 0.470 nan 8.310 nan 0.000 0.505 60 E N 0.685 120.983 120.200 0.164 0.000 2.312 60 E HA 0.554 4.904 4.350 0.000 0.000 0.267 60 E C 0.089 176.766 176.600 0.129 0.000 0.894 60 E CA -0.622 55.926 56.400 0.248 0.000 0.773 60 E CB 2.044 31.907 29.700 0.272 0.000 1.241 60 E HN 0.669 nan 8.360 nan 0.000 0.432 61 G N 0.529 109.371 108.800 0.070 0.000 2.410 61 G HA2 0.597 4.557 3.960 0.000 0.000 0.330 61 G HA3 0.597 4.557 3.960 0.000 0.000 0.330 61 G C -1.430 173.452 174.900 -0.029 0.000 1.142 61 G CA -0.425 44.629 45.100 -0.078 0.000 0.902 61 G HN 0.291 nan 8.290 nan 0.000 0.491 62 F N 1.490 121.306 119.950 -0.224 0.000 2.745 62 F HA 0.568 5.095 4.527 0.000 0.000 0.343 62 F C -0.331 175.303 175.800 -0.277 0.000 1.196 62 F CA -0.550 57.334 58.000 -0.194 0.000 1.021 62 F CB 1.648 40.606 39.000 -0.071 0.000 1.297 62 F HN 0.409 nan 8.300 nan 0.000 0.486 63 S N 6.362 121.666 115.700 -0.660 0.000 2.542 63 S HA 0.748 5.218 4.470 0.000 0.000 0.293 63 S C -0.833 173.536 174.600 -0.385 0.000 1.089 63 S CA -0.637 57.218 58.200 -0.574 0.000 0.961 63 S CB 2.004 64.602 63.200 -1.004 0.000 1.062 63 S HN 0.494 nan 8.310 nan 0.000 0.483 64 I N 2.405 122.873 120.570 -0.169 0.000 2.603 64 I HA 0.188 4.358 4.170 0.000 0.000 0.276 64 I C -0.353 175.737 176.117 -0.045 0.000 1.133 64 I CA -0.498 60.772 61.300 -0.051 0.000 1.070 64 I CB 1.576 39.490 38.000 -0.143 0.000 1.215 64 I HN 0.444 nan 8.210 nan 0.000 0.487 65 D N 3.868 124.316 120.400 0.080 0.000 2.126 65 D HA -0.241 4.399 4.640 0.000 0.000 0.190 65 D C 2.249 178.435 176.300 -0.191 0.000 1.001 65 D CA 1.976 55.980 54.000 0.006 0.000 0.841 65 D CB 0.097 40.938 40.800 0.068 0.000 0.949 65 D HN 0.643 nan 8.370 nan 0.000 0.446 66 A N -0.290 122.303 122.820 -0.377 0.000 2.042 66 A HA -0.176 4.144 4.320 0.000 0.000 0.222 66 A C 1.402 178.335 177.584 -1.084 0.000 1.167 66 A CA 1.179 52.709 52.037 -0.845 0.000 0.649 66 A CB -0.703 17.363 19.000 -1.556 0.000 0.809 66 A HN 0.307 nan 8.150 nan 0.000 0.457 67 F N -1.228 118.533 119.950 -0.314 0.000 2.791 67 F HA 0.431 4.958 4.527 0.000 0.000 0.308 67 F C 1.505 177.183 175.800 -0.203 0.000 1.138 67 F CA 0.192 58.036 58.000 -0.261 0.000 1.294 67 F CB 0.204 38.983 39.000 -0.369 0.000 0.975 67 F HN 0.251 nan 8.300 nan 0.000 0.512 68 G N 1.134 109.887 108.800 -0.078 0.000 2.258 68 G HA2 -0.279 3.681 3.960 0.000 0.000 0.274 68 G HA3 -0.279 3.681 3.960 0.000 0.000 0.274 68 G C -0.099 174.774 174.900 -0.046 0.000 1.021 68 G CA 0.188 45.263 45.100 -0.041 0.000 0.798 68 G HN 0.217 nan 8.290 nan 0.000 0.507 69 V N 0.341 120.195 119.914 -0.099 0.000 2.385 69 V HA 0.568 4.688 4.120 0.000 0.000 0.269 69 V C 0.464 176.507 176.094 -0.085 0.000 1.043 69 V CA 0.230 62.474 62.300 -0.092 0.000 0.906 69 V CB 1.674 33.386 31.823 -0.185 0.000 0.995 69 V HN 0.496 nan 8.190 nan 0.000 0.467 70 Q N 4.003 123.767 119.800 -0.060 0.000 3.258 70 Q HA 0.312 4.652 4.340 0.000 0.000 0.214 70 Q C -1.140 174.819 176.000 -0.068 0.000 0.873 70 Q CA -0.371 55.363 55.803 -0.115 0.000 0.752 70 Q CB 1.139 29.810 28.738 -0.112 0.000 1.396 70 Q HN 0.730 nan 8.270 nan 0.000 0.463 71 E N 1.179 121.361 120.200 -0.031 0.000 2.263 71 E HA 0.527 4.877 4.350 0.000 0.000 0.264 71 E C -0.940 175.650 176.600 -0.017 0.000 0.923 71 E CA -0.849 55.550 56.400 -0.001 0.000 0.802 71 E CB 2.647 32.376 29.700 0.048 0.000 1.228 71 E HN 0.278 nan 8.360 nan 0.000 0.417 72 V N 2.784 122.689 119.914 -0.016 0.000 2.444 72 V HA 0.324 4.444 4.120 0.000 0.000 0.294 72 V C -0.482 175.616 176.094 0.007 0.000 1.022 72 V CA -0.705 61.587 62.300 -0.013 0.000 0.850 72 V CB 1.216 33.022 31.823 -0.029 0.000 0.992 72 V HN 0.458 nan 8.190 nan 0.000 0.426 73 I N 5.014 125.600 120.570 0.027 0.000 2.321 73 I HA 0.368 4.538 4.170 0.000 0.000 0.291 73 I C 0.566 176.700 176.117 0.029 0.000 0.998 73 I CA -0.254 61.058 61.300 0.020 0.000 1.227 73 I CB 1.077 39.088 38.000 0.019 0.000 1.368 73 I HN 0.461 nan 8.210 nan 0.000 0.466 74 K N 4.085 124.495 120.400 0.017 0.000 2.380 74 K HA 0.418 4.738 4.320 0.000 0.000 0.267 74 K C 0.316 176.929 176.600 0.021 0.000 0.990 74 K CA -0.414 55.885 56.287 0.020 0.000 0.946 74 K CB 0.362 32.868 32.500 0.010 0.000 0.937 74 K HN 0.738 nan 8.250 nan 0.000 0.491 75 A N 1.440 124.275 122.820 0.025 0.000 2.565 75 A HA 0.279 4.599 4.320 0.000 0.000 0.237 75 A C 1.324 178.911 177.584 0.005 0.000 1.053 75 A CA 0.717 52.764 52.037 0.017 0.000 0.755 75 A CB -0.780 18.231 19.000 0.018 0.000 0.980 75 A HN 0.950 nan 8.150 nan 0.000 0.506 76 G N 1.510 110.308 108.800 -0.004 0.000 2.175 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.265 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.265 76 G C 0.081 174.976 174.900 -0.009 0.000 0.979 76 G CA 0.951 46.045 45.100 -0.010 0.000 0.663 76 G HN 0.913 nan 8.290 nan 0.000 0.533 77 E N -0.544 119.653 120.200 -0.006 0.000 2.264 77 E HA 0.641 4.991 4.350 0.000 0.000 0.260 77 E C -0.525 176.067 176.600 -0.014 0.000 0.961 77 E CA -0.540 55.855 56.400 -0.009 0.000 0.834 77 E CB 1.388 31.084 29.700 -0.006 0.000 1.230 77 E HN 0.101 nan 8.360 nan 0.000 0.412 78 T N 1.309 115.851 114.554 -0.020 0.000 2.841 78 T HA 0.414 4.764 4.350 0.000 0.000 0.283 78 T C -0.737 173.941 174.700 -0.037 0.000 1.000 78 T CA -0.683 61.398 62.100 -0.031 0.000 0.977 78 T CB 1.315 70.165 68.868 -0.030 0.000 0.979 78 T HN 0.229 nan 8.240 nan 0.000 0.446 79 K N 2.219 122.586 120.400 -0.055 0.000 2.471 79 K HA 0.510 4.830 4.320 0.000 0.000 0.252 79 K C -0.566 175.984 176.600 -0.084 0.000 0.938 79 K CA -0.672 55.580 56.287 -0.058 0.000 0.796 79 K CB 1.260 33.727 32.500 -0.054 0.000 1.161 79 K HN 0.732 nan 8.250 nan 0.000 0.425 80 T N 2.015 116.533 114.554 -0.060 0.000 2.743 80 T HA 0.463 4.813 4.350 0.000 0.000 0.293 80 T C 0.255 174.932 174.700 -0.037 0.000 0.945 80 T CA -0.657 61.406 62.100 -0.062 0.000 1.030 80 T CB 0.107 68.946 68.868 -0.047 0.000 0.912 80 T HN 0.383 nan 8.240 nan 0.000 0.483 81 I N 3.823 124.368 120.570 -0.041 0.000 2.339 81 I HA 0.403 4.573 4.170 0.000 0.000 0.290 81 I C 0.322 176.534 176.117 0.158 0.000 0.994 81 I CA -0.703 60.631 61.300 0.056 0.000 1.191 81 I CB 1.578 39.592 38.000 0.024 0.000 1.343 81 I HN 0.844 nan 8.210 nan 0.000 0.458 82 S N 6.490 122.305 115.700 0.192 0.000 2.521 82 S HA 0.896 5.366 4.470 0.000 0.000 0.295 82 S C -0.719 174.055 174.600 0.290 0.000 1.098 82 S CA -0.643 57.650 58.200 0.154 0.000 0.999 82 S CB 1.951 65.191 63.200 0.065 0.000 1.034 82 S HN 0.563 nan 8.310 nan 0.000 0.483 83 F N -2.059 117.906 119.950 0.025 0.000 2.807 83 F HA 0.717 5.244 4.527 0.000 0.000 0.316 83 F C -1.222 174.537 175.800 -0.067 0.000 1.162 83 F CA -0.980 57.017 58.000 -0.006 0.000 0.910 83 F CB 0.814 39.817 39.000 0.004 0.000 1.314 83 F HN 0.432 nan 8.300 nan 0.000 0.454 84 T N 1.778 116.328 114.554 -0.006 0.000 2.749 84 T HA 0.639 4.989 4.350 0.000 0.000 0.287 84 T C 0.087 174.664 174.700 -0.205 0.000 0.970 84 T CA -0.132 61.884 62.100 -0.140 0.000 0.980 84 T CB 1.239 70.093 68.868 -0.023 0.000 0.924 84 T HN 0.928 nan 8.240 nan 0.000 0.456 85 A N 3.512 126.095 122.820 -0.394 0.000 2.981 85 A HA 0.199 4.519 4.320 0.000 0.000 0.280 85 A C 1.396 178.937 177.584 -0.072 0.000 1.743 85 A CA -0.604 51.100 52.037 -0.555 0.000 1.430 85 A CB -0.436 18.361 19.000 -0.339 0.000 1.085 85 A HN 0.848 nan 8.150 nan 0.000 0.597 86 D N 0.626 121.113 120.400 0.146 0.000 2.336 86 D HA 0.009 4.649 4.640 0.000 0.000 0.229 86 D C 0.065 176.533 176.300 0.281 0.000 1.061 86 D CA 0.519 54.644 54.000 0.207 0.000 0.875 86 D CB 0.187 41.097 40.800 0.183 0.000 0.904 86 D HN 0.475 nan 8.370 nan 0.000 0.525 87 K N 0.263 120.933 120.400 0.450 0.000 2.507 87 K HA 0.611 4.931 4.320 0.000 0.000 0.251 87 K C -0.896 176.014 176.600 0.516 0.000 0.943 87 K CA -0.809 55.703 56.287 0.375 0.000 0.794 87 K CB 2.648 35.273 32.500 0.209 0.000 1.188 87 K HN 0.017 nan 8.250 nan 0.000 0.428 88 A N 1.855 124.897 122.820 0.370 0.000 2.351 88 A HA 0.818 5.138 4.320 0.000 0.000 0.257 88 A C 0.470 178.252 177.584 0.331 0.000 1.087 88 A CA 0.710 52.946 52.037 0.331 0.000 0.798 88 A CB 0.443 19.549 19.000 0.176 0.000 1.033 88 A HN 0.887 nan 8.150 nan 0.000 0.488 89 G N -1.122 107.761 108.800 0.137 0.000 2.340 89 G HA2 0.580 4.540 3.960 0.000 0.000 0.282 89 G HA3 0.580 4.540 3.960 0.000 0.000 0.282 89 G C -0.705 173.840 174.900 -0.592 0.000 1.312 89 G CA -0.033 44.883 45.100 -0.306 0.000 0.942 89 G HN 2.086 nan 8.290 nan 0.000 0.495 90 A N -0.416 121.866 122.820 -0.898 0.000 2.319 90 A HA 0.872 5.192 4.320 0.000 0.000 0.310 90 A C -1.181 175.905 177.584 -0.830 0.000 1.152 90 A CA -0.480 51.201 52.037 -0.593 0.000 0.783 90 A CB 0.462 19.290 19.000 -0.287 0.000 1.184 90 A HN 1.134 nan 8.150 nan 0.000 0.474 91 F N 0.935 120.920 119.950 0.059 0.000 2.507 91 F HA 0.434 4.961 4.527 0.000 0.000 0.325 91 F C 0.755 176.566 175.800 0.019 0.000 1.116 91 F CA -0.538 57.482 58.000 0.033 0.000 0.930 91 F CB 2.297 41.349 39.000 0.087 0.000 1.146 91 F HN 0.423 nan 8.300 nan 0.000 0.447 92 T N 4.260 118.891 114.554 0.128 0.000 2.888 92 T HA 0.328 4.678 4.350 0.000 0.000 0.301 92 T C 0.141 174.929 174.700 0.146 0.000 1.001 92 T CA 0.068 62.208 62.100 0.068 0.000 1.147 92 T CB 0.114 68.943 68.868 -0.064 0.000 0.931 92 T HN 0.326 nan 8.240 nan 0.000 0.541 93 I N 5.625 126.236 120.570 0.068 0.000 2.312 93 I HA 0.425 4.595 4.170 0.000 0.000 0.290 93 I C -0.080 176.039 176.117 0.004 0.000 1.008 93 I CA -0.638 60.603 61.300 -0.098 0.000 1.226 93 I CB 0.526 38.387 38.000 -0.231 0.000 1.371 93 I HN 0.663 nan 8.210 nan 0.000 0.468 94 W N 5.998 127.095 121.300 -0.338 0.000 3.032 94 W HA 0.496 5.156 4.660 0.000 0.000 0.341 94 W C -1.566 174.751 176.519 -0.337 0.000 1.202 94 W CA -2.145 55.028 57.345 -0.287 0.000 1.132 94 W CB 0.694 30.044 29.460 -0.184 0.000 1.465 94 W HN 0.418 nan 8.180 nan 0.000 0.576 95 C N 4.860 123.922 119.300 -0.397 0.000 2.255 95 C HA 0.209 4.669 4.460 0.000 0.000 0.326 95 C C 1.654 176.355 174.990 -0.482 0.000 1.258 95 C CA -0.237 58.446 59.018 -0.559 0.000 1.676 95 C CB 0.031 27.349 27.740 -0.703 0.000 2.314 95 C HN 0.647 nan 8.230 nan 0.000 0.509 96 Q N 4.740 124.054 119.800 -0.809 0.000 2.435 96 Q HA -0.029 4.311 4.340 0.000 0.000 0.207 96 Q C 1.067 176.895 176.000 -0.286 0.000 0.956 96 Q CA 1.325 56.712 55.803 -0.693 0.000 0.917 96 Q CB -0.101 28.170 28.738 -0.778 0.000 0.997 96 Q HN 0.914 nan 8.270 nan 0.000 0.497 97 L N -0.295 120.703 121.223 -0.375 0.000 2.249 97 L HA 0.132 4.472 4.340 0.000 0.000 0.207 97 L C 0.407 176.996 176.870 -0.468 0.000 1.090 97 L CA 0.538 55.090 54.840 -0.479 0.000 0.802 97 L CB -0.035 41.570 42.059 -0.758 0.000 0.947 97 L HN 0.219 nan 8.230 nan 0.000 0.453 98 H N -1.924 117.203 119.070 0.095 0.000 2.834 98 H HA 0.371 4.927 4.556 0.000 0.000 0.369 98 H C -2.377 173.045 175.328 0.156 0.000 1.174 98 H CA -2.313 53.821 56.048 0.144 0.000 1.165 98 H CB 0.625 30.515 29.762 0.214 0.000 1.820 98 H HN -0.245 nan 8.280 nan 0.000 0.558 99 P HA -0.017 nan 4.420 nan 0.000 0.264 99 P C 0.124 177.553 177.300 0.216 0.000 1.193 99 P CA 0.103 63.323 63.100 0.201 0.000 0.763 99 P CB 0.767 32.565 31.700 0.164 0.000 0.810 100 K N 2.340 122.843 120.400 0.173 0.000 2.360 100 K HA -0.132 4.188 4.320 0.000 0.000 0.201 100 K C 1.231 177.914 176.600 0.139 0.000 1.046 100 K CA 1.123 57.505 56.287 0.159 0.000 0.945 100 K CB -0.209 32.350 32.500 0.100 0.000 0.750 100 K HN 0.540 nan 8.250 nan 0.000 0.464 101 N N 0.303 119.077 118.700 0.123 0.000 2.270 101 N HA -0.034 4.706 4.740 0.000 0.000 0.198 101 N C 0.953 176.540 175.510 0.129 0.000 1.117 101 N CA 0.358 53.471 53.050 0.104 0.000 0.845 101 N CB 0.298 38.829 38.487 0.073 0.000 0.980 101 N HN 0.052 nan 8.380 nan 0.000 0.486 102 I N 0.252 120.929 120.570 0.178 0.000 3.196 102 I HA 0.072 4.242 4.170 0.000 0.000 0.248 102 I C 0.447 176.689 176.117 0.207 0.000 1.105 102 I CA 0.373 61.794 61.300 0.202 0.000 1.482 102 I CB -1.019 37.136 38.000 0.257 0.000 1.400 102 I HN 0.207 nan 8.210 nan 0.000 0.464 103 H N 3.112 122.272 119.070 0.150 0.000 2.787 103 H HA 0.385 4.941 4.556 0.000 0.000 0.275 103 H C -0.188 175.219 175.328 0.131 0.000 1.183 103 H CA -0.481 55.652 56.048 0.142 0.000 1.290 103 H CB 0.125 30.019 29.762 0.221 0.000 1.438 103 H HN 0.056 nan 8.280 nan 0.000 0.487 104 L N 6.856 128.271 121.223 0.321 0.000 2.490 104 L HA 0.104 4.444 4.340 0.000 0.000 0.274 104 L C -1.942 175.050 176.870 0.203 0.000 1.201 104 L CA -1.780 53.184 54.840 0.207 0.000 0.869 104 L CB 0.282 42.419 42.059 0.130 0.000 1.123 104 L HN 0.579 nan 8.230 nan 0.000 0.484 105 P HA 0.241 nan 4.420 nan 0.000 0.274 105 P C -0.172 177.172 177.300 0.073 0.000 1.237 105 P CA -0.279 62.876 63.100 0.092 0.000 0.793 105 P CB 1.041 32.782 31.700 0.069 0.000 0.977 106 G N -0.356 108.475 108.800 0.052 0.000 3.209 106 G HA2 0.700 4.660 3.960 0.000 0.000 0.236 106 G HA3 0.700 4.660 3.960 0.000 0.000 0.236 106 G C -1.395 173.523 174.900 0.030 0.000 1.329 106 G CA -0.559 44.567 45.100 0.044 0.000 1.015 106 G HN 0.410 nan 8.290 nan 0.000 0.571 107 T N -0.056 114.517 114.554 0.031 0.000 2.952 107 T HA 0.442 4.792 4.350 0.000 0.000 0.305 107 T C -1.487 173.253 174.700 0.067 0.000 1.064 107 T CA -0.309 61.816 62.100 0.042 0.000 1.008 107 T CB 1.877 70.755 68.868 0.018 0.000 1.078 107 T HN 0.521 nan 8.240 nan 0.000 0.459 108 L N 3.658 124.968 121.223 0.146 0.000 2.280 108 L HA 0.562 4.902 4.340 0.000 0.000 0.287 108 L C -0.748 176.275 176.870 0.256 0.000 1.023 108 L CA -0.285 54.683 54.840 0.213 0.000 0.819 108 L CB 0.569 42.842 42.059 0.357 0.000 1.212 108 L HN 0.493 nan 8.230 nan 0.000 0.420 109 N N 4.597 123.389 118.700 0.154 0.000 2.424 109 N HA 0.373 5.113 4.740 0.000 0.000 0.271 109 N C -1.289 174.329 175.510 0.181 0.000 0.985 109 N CA -0.339 52.786 53.050 0.125 0.000 0.921 109 N CB 2.414 40.932 38.487 0.051 0.000 1.149 109 N HN 0.367 nan 8.380 nan 0.000 0.492 110 V N 3.159 123.226 119.914 0.255 0.000 2.313 110 V HA 0.222 4.342 4.120 0.000 0.000 0.278 110 V C 0.568 176.768 176.094 0.177 0.000 1.017 110 V CA -0.844 61.614 62.300 0.263 0.000 0.823 110 V CB 1.088 33.182 31.823 0.451 0.000 1.010 110 V HN 0.401 nan 8.190 nan 0.000 0.443 111 V N 1.685 121.671 119.914 0.120 0.000 2.863 111 V HA 0.659 4.779 4.120 0.000 0.000 0.307 111 V C 0.402 176.546 176.094 0.082 0.000 1.061 111 V CA -0.697 61.654 62.300 0.085 0.000 1.024 111 V CB 1.522 33.383 31.823 0.063 0.000 1.049 111 V HN 0.660 nan 8.190 nan 0.000 0.471 112 E N 0.000 120.240 120.200 0.066 0.000 2.725 112 E HA 0.000 4.350 4.350 0.000 0.000 0.291 112 E CA 0.000 56.435 56.400 0.058 0.000 0.976 112 E CB 0.000 29.729 29.700 0.048 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440