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 2x4i_1_D DATA FIRST_RESID 2 DATA SEQUENCE NKVYLANAFS INMLTKFPTK VVIDKIDRLE FcENIDNEDI INSIGHDSTI DATA SEQUENCE QLINSLcGTT FQKNRVEIKL EKEDKLYVVQ ISXXXXXXXX XXXEEILKLY DATA SEQUENCE ESGKVQFFEI IVD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.488 175.510 -0.037 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 K N 0.325 120.694 120.400 -0.053 0.000 2.118 3 K HA 0.637 4.943 4.320 -0.023 0.000 0.267 3 K C -0.680 175.832 176.600 -0.146 0.000 0.991 3 K CA -0.781 55.413 56.287 -0.156 0.000 0.916 3 K CB 1.574 33.926 32.500 -0.247 0.000 1.041 3 K HN 0.376 nan 8.250 nan 0.000 0.455 4 V N 3.145 122.930 119.914 -0.215 0.000 2.531 4 V HA 0.332 4.438 4.120 -0.023 0.000 0.301 4 V C -1.156 174.847 176.094 -0.151 0.000 1.034 4 V CA -1.039 61.215 62.300 -0.077 0.000 0.865 4 V CB 0.648 32.505 31.823 0.055 0.000 0.995 4 V HN 0.610 nan 8.190 nan 0.000 0.424 5 Y N 3.849 124.194 120.300 0.076 0.000 2.534 5 Y HA 0.795 5.333 4.550 -0.020 0.000 0.329 5 Y C -0.196 175.767 175.900 0.105 0.000 1.154 5 Y CA -1.087 57.058 58.100 0.075 0.000 1.192 5 Y CB 1.867 40.360 38.460 0.054 0.000 1.275 5 Y HN 0.556 nan 8.280 nan 0.000 0.491 6 L N 1.782 123.151 121.223 0.243 0.000 2.376 6 L HA 0.917 5.243 4.340 -0.023 0.000 0.275 6 L C -0.974 175.973 176.870 0.129 0.000 0.987 6 L CA -0.381 54.545 54.840 0.143 0.000 0.828 6 L CB 0.878 42.886 42.059 -0.085 0.000 1.249 6 L HN 0.704 nan 8.230 nan 0.000 0.409 7 A N 3.435 126.353 122.820 0.163 0.000 2.530 7 A HA 0.706 5.012 4.320 -0.023 0.000 0.288 7 A C -0.443 177.213 177.584 0.120 0.000 1.172 7 A CA -0.272 51.831 52.037 0.109 0.000 0.733 7 A CB 1.285 20.336 19.000 0.086 0.000 1.320 7 A HN 0.777 nan 8.150 nan 0.000 0.419 8 N N -0.434 118.301 118.700 0.060 0.000 2.275 8 N HA 0.535 5.262 4.740 -0.023 0.000 0.236 8 N C -0.423 175.107 175.510 0.034 0.000 1.154 8 N CA 0.480 53.558 53.050 0.046 0.000 0.866 8 N CB 0.861 39.342 38.487 -0.010 0.000 1.093 8 N HN 1.368 nan 8.380 nan 0.000 0.515 9 A N -0.552 122.301 122.820 0.055 0.000 2.571 9 A HA 0.491 4.797 4.320 -0.023 0.000 0.296 9 A C -2.255 175.391 177.584 0.103 0.000 1.005 9 A CA -0.969 51.096 52.037 0.045 0.000 0.682 9 A CB 0.244 19.238 19.000 -0.010 0.000 1.292 9 A HN 0.150 nan 8.150 nan 0.000 0.420 10 F N 1.622 121.532 119.950 -0.067 0.000 2.450 10 F HA 0.833 5.349 4.527 -0.018 0.000 0.332 10 F C 0.184 175.944 175.800 -0.067 0.000 1.093 10 F CA -0.318 57.639 58.000 -0.072 0.000 1.003 10 F CB 1.962 40.909 39.000 -0.088 0.000 1.151 10 F HN 0.821 nan 8.300 nan 0.000 0.474 11 S N 5.704 120.855 115.700 -0.914 0.000 2.540 11 S HA 0.467 4.923 4.470 -0.023 0.000 0.275 11 S C 0.880 174.973 174.600 -0.844 0.000 1.123 11 S CA -0.751 57.015 58.200 -0.723 0.000 0.907 11 S CB 0.996 63.998 63.200 -0.329 0.000 1.081 11 S HN 0.724 nan 8.310 nan 0.000 0.476 12 I N 3.765 124.011 120.570 -0.541 0.000 2.264 12 I HA -0.223 3.934 4.170 -0.023 0.000 0.248 12 I C 1.766 177.843 176.117 -0.067 0.000 1.111 12 I CA 1.441 62.595 61.300 -0.244 0.000 1.382 12 I CB -0.398 37.541 38.000 -0.102 0.000 1.060 12 I HN 0.703 nan 8.210 nan 0.000 0.418 13 N N 0.553 119.192 118.700 -0.101 0.000 2.430 13 N HA -0.160 4.566 4.740 -0.023 0.000 0.186 13 N C 1.708 177.192 175.510 -0.045 0.000 1.032 13 N CA 1.042 54.073 53.050 -0.033 0.000 0.893 13 N CB -0.157 38.292 38.487 -0.063 0.000 0.957 13 N HN 0.378 nan 8.380 nan 0.000 0.442 14 M N 0.201 119.732 119.600 -0.115 0.000 2.476 14 M HA 0.002 4.469 4.480 -0.023 0.000 0.262 14 M C 0.023 176.282 176.300 -0.068 0.000 1.079 14 M CA 0.655 55.891 55.300 -0.106 0.000 1.104 14 M CB -0.020 32.509 32.600 -0.119 0.000 1.409 14 M HN 0.082 nan 8.290 nan 0.000 0.467 15 L N 0.196 121.386 121.223 -0.055 0.000 2.371 15 L HA 0.145 4.471 4.340 -0.023 0.000 0.272 15 L C 1.513 178.233 176.870 -0.250 0.000 1.124 15 L CA -0.433 54.307 54.840 -0.166 0.000 0.816 15 L CB 1.099 42.998 42.059 -0.267 0.000 1.129 15 L HN 0.242 nan 8.230 nan 0.000 0.448 16 T N -1.590 112.791 114.554 -0.287 0.000 3.046 16 T HA 0.156 4.492 4.350 -0.023 0.000 0.242 16 T C 0.662 175.199 174.700 -0.273 0.000 1.018 16 T CA 0.074 62.059 62.100 -0.190 0.000 1.131 16 T CB 0.253 69.064 68.868 -0.096 0.000 0.904 16 T HN 0.367 nan 8.240 nan 0.000 0.459 17 K N 0.748 120.894 120.400 -0.422 0.000 2.259 17 K HA 0.653 4.959 4.320 -0.023 0.000 0.249 17 K C -1.703 174.522 176.600 -0.625 0.000 0.942 17 K CA -0.700 55.392 56.287 -0.325 0.000 0.816 17 K CB 1.931 34.340 32.500 -0.152 0.000 1.155 17 K HN 0.166 nan 8.250 nan 0.000 0.428 18 F N 1.434 121.388 119.950 0.007 0.000 2.565 18 F HA 0.353 4.872 4.527 -0.013 0.000 0.313 18 F C -1.635 174.169 175.800 0.006 0.000 1.091 18 F CA -1.926 56.078 58.000 0.007 0.000 0.915 18 F CB 0.801 39.802 39.000 0.002 0.000 1.208 18 F HN 0.395 nan 8.300 nan 0.000 0.453 19 P HA 0.362 nan 4.420 nan 0.000 0.274 19 P C -0.811 176.532 177.300 0.073 0.000 1.231 19 P CA -0.263 62.943 63.100 0.177 0.000 0.790 19 P CB 1.485 33.251 31.700 0.110 0.000 0.951 20 T N -0.491 114.102 114.554 0.065 0.000 2.903 20 T HA 0.480 4.816 4.350 -0.023 0.000 0.299 20 T C -1.277 173.441 174.700 0.030 0.000 1.093 20 T CA -0.855 61.240 62.100 -0.008 0.000 1.002 20 T CB 1.529 70.325 68.868 -0.121 0.000 1.127 20 T HN 0.617 nan 8.240 nan 0.000 0.488 21 K N 2.523 122.928 120.400 0.009 0.000 2.270 21 K HA 0.760 5.066 4.320 -0.023 0.000 0.255 21 K C -1.030 175.566 176.600 -0.007 0.000 0.936 21 K CA -0.753 55.541 56.287 0.012 0.000 0.809 21 K CB 1.429 33.933 32.500 0.006 0.000 1.131 21 K HN 0.498 nan 8.250 nan 0.000 0.427 22 V N 0.455 120.360 119.914 -0.015 0.000 2.735 22 V HA 0.601 4.707 4.120 -0.023 0.000 0.310 22 V C -0.840 175.214 176.094 -0.068 0.000 1.061 22 V CA -0.980 61.280 62.300 -0.067 0.000 0.913 22 V CB 1.680 33.419 31.823 -0.139 0.000 1.005 22 V HN 0.471 nan 8.190 nan 0.000 0.428 23 V N 5.486 125.354 119.914 -0.076 0.000 2.370 23 V HA 0.521 4.627 4.120 -0.023 0.000 0.279 23 V C -0.013 176.034 176.094 -0.077 0.000 1.029 23 V CA -0.231 62.035 62.300 -0.055 0.000 0.870 23 V CB 1.220 33.024 31.823 -0.032 0.000 0.984 23 V HN 0.783 nan 8.190 nan 0.000 0.451 24 I N 4.102 124.640 120.570 -0.055 0.000 2.404 24 I HA 0.542 4.698 4.170 -0.023 0.000 0.293 24 I C -0.838 175.315 176.117 0.061 0.000 0.992 24 I CA -0.338 60.941 61.300 -0.034 0.000 1.149 24 I CB 1.996 39.952 38.000 -0.072 0.000 1.315 24 I HN 0.513 nan 8.210 nan 0.000 0.446 25 D N 4.911 125.387 120.400 0.126 0.000 2.879 25 D HA 0.213 4.840 4.640 -0.023 0.000 0.236 25 D C -0.827 175.596 176.300 0.205 0.000 1.171 25 D CA -0.659 53.428 54.000 0.146 0.000 0.868 25 D CB 2.112 42.967 40.800 0.091 0.000 1.598 25 D HN 0.322 nan 8.370 nan 0.000 0.497 26 K N 4.227 124.692 120.400 0.107 0.000 2.316 26 K HA 0.384 4.690 4.320 -0.023 0.000 0.289 26 K C -0.065 176.468 176.600 -0.112 0.000 1.070 26 K CA -0.428 55.727 56.287 -0.220 0.000 0.928 26 K CB 0.256 32.628 32.500 -0.213 0.000 1.039 26 K HN 0.542 nan 8.250 nan 0.000 0.480 27 I N 0.510 121.026 120.570 -0.090 0.000 2.863 27 I HA 0.456 4.612 4.170 -0.023 0.000 0.311 27 I C -0.288 175.867 176.117 0.063 0.000 1.026 27 I CA -1.209 60.114 61.300 0.038 0.000 1.077 27 I CB 1.572 39.656 38.000 0.140 0.000 1.262 27 I HN 0.567 nan 8.210 nan 0.000 0.461 28 D N 2.455 122.898 120.400 0.071 0.000 2.433 28 D HA 0.136 4.762 4.640 -0.023 0.000 0.255 28 D C 1.109 177.449 176.300 0.068 0.000 1.226 28 D CA -0.533 53.524 54.000 0.094 0.000 1.015 28 D CB 0.721 41.554 40.800 0.054 0.000 1.091 28 D HN 0.732 nan 8.370 nan 0.000 0.527 29 R N -0.302 120.221 120.500 0.038 0.000 2.096 29 R HA -0.114 4.213 4.340 -0.023 0.000 0.235 29 R C 1.980 178.232 176.300 -0.081 0.000 1.127 29 R CA 0.979 56.986 56.100 -0.156 0.000 0.968 29 R CB -0.484 29.800 30.300 -0.027 0.000 0.861 29 R HN 0.600 nan 8.270 nan 0.000 0.440 30 L N 0.734 121.945 121.223 -0.020 0.000 2.017 30 L HA -0.176 4.150 4.340 -0.023 0.000 0.208 30 L C 2.754 179.604 176.870 -0.032 0.000 1.073 30 L CA 1.957 56.784 54.840 -0.021 0.000 0.745 30 L CB -0.439 41.617 42.059 -0.006 0.000 0.894 30 L HN 0.418 nan 8.230 nan 0.000 0.432 31 E N -0.468 119.726 120.200 -0.010 0.000 2.106 31 E HA -0.256 4.080 4.350 -0.023 0.000 0.192 31 E C 2.119 178.675 176.600 -0.073 0.000 0.984 31 E CA 0.981 57.368 56.400 -0.021 0.000 0.806 31 E CB -0.061 29.656 29.700 0.028 0.000 0.750 31 E HN 0.359 nan 8.360 nan 0.000 0.458 32 F N 0.980 120.808 119.950 -0.203 0.000 2.046 32 F HA -0.284 4.229 4.527 -0.023 0.000 0.297 32 F C 2.311 177.913 175.800 -0.330 0.000 1.123 32 F CA 1.829 59.650 58.000 -0.299 0.000 1.199 32 F CB -0.590 38.135 39.000 -0.460 0.000 0.972 32 F HN 0.134 nan 8.300 nan 0.000 0.474 33 c N 0.324 118.828 118.600 -0.160 0.000 2.425 33 c HA -0.173 4.384 4.570 -0.023 0.000 0.277 33 c C 2.696 176.651 174.090 -0.225 0.000 1.280 33 c CA 1.325 57.542 56.329 -0.187 0.000 1.744 33 c CB -1.351 41.124 42.510 -0.058 0.000 1.989 33 c HN 0.626 nan 8.230 nan 0.000 0.491 34 E N 1.102 121.187 120.200 -0.191 0.000 2.110 34 E HA -0.193 4.143 4.350 -0.023 0.000 0.193 34 E C 1.604 178.062 176.600 -0.236 0.000 0.988 34 E CA 1.249 57.548 56.400 -0.167 0.000 0.804 34 E CB -0.015 29.616 29.700 -0.115 0.000 0.745 34 E HN 0.587 nan 8.360 nan 0.000 0.458 35 N N 0.177 118.642 118.700 -0.392 0.000 2.376 35 N HA -0.045 4.682 4.740 -0.023 0.000 0.177 35 N C 1.852 177.027 175.510 -0.559 0.000 1.024 35 N CA 0.964 53.704 53.050 -0.517 0.000 0.893 35 N CB -0.032 37.945 38.487 -0.850 0.000 0.980 35 N HN 0.446 nan 8.380 nan 0.000 0.439 36 I N -2.351 117.851 120.570 -0.614 0.000 3.226 36 I HA 0.152 4.309 4.170 -0.023 0.000 0.277 36 I C 0.226 176.295 176.117 -0.079 0.000 1.243 36 I CA 0.408 61.486 61.300 -0.370 0.000 1.459 36 I CB -0.035 37.643 38.000 -0.537 0.000 1.093 36 I HN -0.264 nan 8.210 nan 0.000 0.453 37 D N 3.005 123.327 120.400 -0.129 0.000 2.600 37 D HA 0.196 4.823 4.640 -0.023 0.000 0.226 37 D C -0.780 175.466 176.300 -0.090 0.000 1.119 37 D CA 0.209 54.160 54.000 -0.082 0.000 1.051 37 D CB -0.326 40.422 40.800 -0.088 0.000 1.106 37 D HN 0.343 nan 8.370 nan 0.000 0.491 38 N N 0.838 119.494 118.700 -0.072 0.000 2.591 38 N HA 0.085 4.812 4.740 -0.023 0.000 0.263 38 N C 0.506 175.979 175.510 -0.060 0.000 1.308 38 N CA -0.459 52.551 53.050 -0.065 0.000 0.837 38 N CB 1.569 40.022 38.487 -0.056 0.000 1.548 38 N HN 0.118 nan 8.380 nan 0.000 0.493 39 E N 0.072 120.238 120.200 -0.058 0.000 2.072 39 E HA -0.106 4.230 4.350 -0.023 0.000 0.191 39 E C -0.281 176.296 176.600 -0.038 0.000 0.985 39 E CA 1.214 57.579 56.400 -0.058 0.000 0.801 39 E CB 0.158 29.828 29.700 -0.051 0.000 0.750 39 E HN 0.411 nan 8.360 nan 0.000 0.452 40 D N 0.053 120.436 120.400 -0.029 0.000 2.325 40 D HA 0.092 4.719 4.640 -0.023 0.000 0.225 40 D C -0.017 176.269 176.300 -0.024 0.000 1.096 40 D CA -0.111 53.872 54.000 -0.028 0.000 0.844 40 D CB 0.028 40.808 40.800 -0.034 0.000 0.925 40 D HN 0.057 nan 8.370 nan 0.000 0.513 41 I N 0.839 121.418 120.570 0.015 0.000 2.696 41 I HA 0.086 4.243 4.170 -0.023 0.000 0.284 41 I C -0.317 175.838 176.117 0.064 0.000 1.129 41 I CA -0.135 61.196 61.300 0.051 0.000 1.410 41 I CB 0.543 38.626 38.000 0.139 0.000 1.399 41 I HN -0.122 nan 8.210 nan 0.000 0.579 42 I N 6.642 127.215 120.570 0.006 0.000 2.354 42 I HA 0.246 4.402 4.170 -0.023 0.000 0.286 42 I C -0.444 175.751 176.117 0.130 0.000 1.007 42 I CA -0.676 60.637 61.300 0.022 0.000 1.167 42 I CB 0.891 38.786 38.000 -0.175 0.000 1.320 42 I HN 0.529 nan 8.210 nan 0.000 0.458 43 N N 3.945 122.735 118.700 0.151 0.000 2.406 43 N HA 0.074 4.801 4.740 -0.023 0.000 0.251 43 N C 0.419 175.989 175.510 0.101 0.000 1.069 43 N CA 0.323 53.425 53.050 0.086 0.000 0.947 43 N CB 1.176 39.755 38.487 0.153 0.000 1.111 43 N HN 0.482 nan 8.380 nan 0.000 0.497 44 S N 3.599 119.353 115.700 0.090 0.000 2.540 44 S HA 0.322 4.778 4.470 -0.023 0.000 0.218 44 S C 0.431 175.047 174.600 0.027 0.000 0.977 44 S CA -0.542 57.705 58.200 0.078 0.000 0.918 44 S CB -0.230 63.021 63.200 0.085 0.000 0.806 44 S HN 0.593 nan 8.310 nan 0.000 0.496 45 I N 1.675 122.250 120.570 0.009 0.000 2.352 45 I HA 0.268 4.424 4.170 -0.023 0.000 0.290 45 I C 1.495 177.616 176.117 0.008 0.000 1.036 45 I CA -0.298 60.993 61.300 -0.014 0.000 1.336 45 I CB 1.331 39.319 38.000 -0.020 0.000 1.407 45 I HN 0.261 nan 8.210 nan 0.000 0.497 46 G N 4.959 113.745 108.800 -0.024 0.000 2.719 46 G HA2 0.051 3.997 3.960 -0.023 0.000 0.211 46 G HA3 0.051 3.997 3.960 -0.023 0.000 0.211 46 G C 0.554 175.552 174.900 0.163 0.000 1.140 46 G CA -0.079 45.047 45.100 0.043 0.000 0.790 46 G HN 0.619 nan 8.290 nan 0.000 0.529 47 H N 0.106 119.194 119.070 0.031 0.000 2.525 47 H HA 0.183 4.725 4.556 -0.023 0.000 0.339 47 H C 0.368 175.717 175.328 0.034 0.000 1.109 47 H CA -0.879 55.186 56.048 0.029 0.000 1.352 47 H CB 1.954 31.731 29.762 0.025 0.000 1.461 47 H HN -0.060 nan 8.280 nan 0.000 0.533 48 D N 1.137 121.625 120.400 0.147 0.000 2.183 48 D HA -0.098 4.528 4.640 -0.023 0.000 0.203 48 D C 1.776 178.125 176.300 0.082 0.000 0.969 48 D CA 0.887 54.943 54.000 0.092 0.000 0.842 48 D CB 0.148 40.982 40.800 0.056 0.000 0.957 48 D HN 0.399 nan 8.370 nan 0.000 0.484 49 S N -0.343 115.405 115.700 0.080 0.000 2.353 49 S HA -0.145 4.312 4.470 -0.023 0.000 0.222 49 S C 2.066 176.710 174.600 0.074 0.000 1.035 49 S CA 1.590 59.828 58.200 0.064 0.000 1.025 49 S CB -0.607 62.627 63.200 0.056 0.000 0.902 49 S HN 0.309 nan 8.310 nan 0.000 0.440 50 T N 1.906 116.524 114.554 0.106 0.000 2.788 50 T HA -0.011 4.326 4.350 -0.023 0.000 0.268 50 T C 1.732 176.474 174.700 0.070 0.000 1.044 50 T CA 0.943 63.093 62.100 0.083 0.000 1.139 50 T CB -0.298 68.621 68.868 0.084 0.000 0.867 50 T HN 0.164 nan 8.240 nan 0.000 0.454 51 I N 0.913 121.532 120.570 0.082 0.000 2.406 51 I HA -0.028 4.128 4.170 -0.023 0.000 0.249 51 I C 2.202 178.377 176.117 0.097 0.000 1.122 51 I CA 1.148 62.500 61.300 0.087 0.000 1.431 51 I CB -0.340 37.722 38.000 0.104 0.000 1.087 51 I HN 0.040 nan 8.210 nan 0.000 0.424 52 Q N -0.486 119.359 119.800 0.075 0.000 2.187 52 Q HA -0.071 4.255 4.340 -0.023 0.000 0.199 52 Q C 2.205 178.227 176.000 0.037 0.000 0.957 52 Q CA 0.922 56.761 55.803 0.060 0.000 0.857 52 Q CB -0.709 28.056 28.738 0.046 0.000 0.929 52 Q HN 0.415 nan 8.270 nan 0.000 0.453 53 L N 0.619 121.854 121.223 0.021 0.000 2.012 53 L HA -0.137 4.189 4.340 -0.023 0.000 0.210 53 L C 2.039 178.895 176.870 -0.023 0.000 1.073 53 L CA 1.524 56.346 54.840 -0.031 0.000 0.748 53 L CB -0.474 41.556 42.059 -0.048 0.000 0.891 53 L HN 0.107 nan 8.230 nan 0.000 0.431 54 I N -0.487 120.110 120.570 0.044 0.000 2.252 54 I HA -0.264 3.892 4.170 -0.023 0.000 0.245 54 I C 2.042 178.228 176.117 0.115 0.000 1.102 54 I CA 1.034 62.394 61.300 0.100 0.000 1.385 54 I CB -0.491 37.593 38.000 0.140 0.000 1.064 54 I HN 0.354 nan 8.210 nan 0.000 0.414 55 N N 0.516 119.293 118.700 0.128 0.000 2.120 55 N HA -0.143 4.583 4.740 -0.023 0.000 0.188 55 N C 2.022 177.568 175.510 0.061 0.000 1.024 55 N CA 1.348 54.473 53.050 0.125 0.000 0.852 55 N CB -0.454 38.107 38.487 0.123 0.000 1.003 55 N HN 0.153 nan 8.380 nan 0.000 0.424 56 S N 0.763 116.483 115.700 0.034 0.000 2.359 56 S HA -0.090 4.367 4.470 -0.023 0.000 0.224 56 S C 1.840 176.440 174.600 0.001 0.000 1.035 56 S CA 0.741 58.946 58.200 0.009 0.000 1.018 56 S CB -0.288 62.907 63.200 -0.010 0.000 0.876 56 S HN 0.185 nan 8.310 nan 0.000 0.448 57 L N 0.332 121.547 121.223 -0.014 0.000 2.109 57 L HA 0.066 4.393 4.340 -0.023 0.000 0.207 57 L C 1.773 178.645 176.870 0.004 0.000 1.086 57 L CA 1.549 56.376 54.840 -0.022 0.000 0.760 57 L CB -0.371 41.646 42.059 -0.070 0.000 0.910 57 L HN 0.368 nan 8.230 nan 0.000 0.437 58 c N -0.750 117.867 118.600 0.029 0.000 3.065 58 c HA 0.544 5.100 4.570 -0.023 0.000 0.285 58 c C 1.474 175.575 174.090 0.019 0.000 1.257 58 c CA -0.125 56.221 56.329 0.028 0.000 1.691 58 c CB -0.896 41.651 42.510 0.062 0.000 2.089 58 c HN 0.723 nan 8.230 nan 0.000 0.630 59 G N 2.771 111.585 108.800 0.024 0.000 2.272 59 G HA2 -0.187 3.760 3.960 -0.023 0.000 0.280 59 G HA3 -0.187 3.760 3.960 -0.023 0.000 0.280 59 G C 0.040 174.937 174.900 -0.006 0.000 1.067 59 G CA 0.660 45.764 45.100 0.006 0.000 0.902 59 G HN 0.648 nan 8.290 nan 0.000 0.500 60 T N -3.381 111.188 114.554 0.024 0.000 2.919 60 T HA 0.793 5.129 4.350 -0.023 0.000 0.282 60 T C 0.651 175.326 174.700 -0.042 0.000 1.020 60 T CA 0.344 62.424 62.100 -0.032 0.000 0.994 60 T CB 2.181 71.098 68.868 0.082 0.000 1.180 60 T HN 1.265 nan 8.240 nan 0.000 0.566 61 T N -0.997 113.446 114.554 -0.185 0.000 3.697 61 T HA 0.426 4.762 4.350 -0.023 0.000 0.260 61 T C -0.513 174.103 174.700 -0.139 0.000 0.998 61 T CA -0.695 61.339 62.100 -0.111 0.000 1.128 61 T CB -1.144 67.659 68.868 -0.108 0.000 1.082 61 T HN 0.430 nan 8.240 nan 0.000 0.541 62 F N 2.244 122.200 119.950 0.010 0.000 2.485 62 F HA 0.484 4.998 4.527 -0.021 0.000 0.327 62 F C 1.179 176.994 175.800 0.025 0.000 1.203 62 F CA -0.112 57.900 58.000 0.019 0.000 1.295 62 F CB 0.619 39.638 39.000 0.031 0.000 1.191 62 F HN 0.273 nan 8.300 nan 0.000 0.588 63 Q N 0.099 120.048 119.800 0.248 0.000 2.433 63 Q HA 0.295 4.621 4.340 -0.023 0.000 0.279 63 Q C -1.055 175.031 176.000 0.143 0.000 1.105 63 Q CA -1.428 54.465 55.803 0.149 0.000 0.815 63 Q CB 2.145 30.941 28.738 0.097 0.000 1.403 63 Q HN 0.466 nan 8.270 nan 0.000 0.435 64 K N 1.348 121.813 120.400 0.108 0.000 2.315 64 K HA 0.075 4.382 4.320 -0.023 0.000 0.281 64 K C -0.626 176.026 176.600 0.086 0.000 1.086 64 K CA 0.129 56.473 56.287 0.096 0.000 1.042 64 K CB 0.059 32.614 32.500 0.091 0.000 0.949 64 K HN 0.370 nan 8.250 nan 0.000 0.450 65 N N 3.604 122.356 118.700 0.087 0.000 2.504 65 N HA 0.138 4.865 4.740 -0.023 0.000 0.280 65 N C -1.507 174.044 175.510 0.067 0.000 1.052 65 N CA -0.621 52.477 53.050 0.080 0.000 0.887 65 N CB 1.569 40.115 38.487 0.098 0.000 1.323 65 N HN 0.578 nan 8.380 nan 0.000 0.509 66 R N 2.984 123.518 120.500 0.057 0.000 2.265 66 R HA 0.566 4.892 4.340 -0.023 0.000 0.319 66 R C -1.085 175.244 176.300 0.048 0.000 1.006 66 R CA -0.427 55.699 56.100 0.043 0.000 0.880 66 R CB 0.843 31.165 30.300 0.036 0.000 1.077 66 R HN 0.279 nan 8.270 nan 0.000 0.454 67 V N 2.880 122.822 119.914 0.047 0.000 2.971 67 V HA 0.216 4.322 4.120 -0.023 0.000 0.309 67 V C -0.626 175.484 176.094 0.027 0.000 1.130 67 V CA -0.969 61.366 62.300 0.057 0.000 0.964 67 V CB 2.071 33.960 31.823 0.110 0.000 1.029 67 V HN 0.742 nan 8.190 nan 0.000 0.427 68 E N 3.018 123.230 120.200 0.020 0.000 2.105 68 E HA 0.410 4.747 4.350 -0.023 0.000 0.285 68 E C -0.827 175.749 176.600 -0.041 0.000 1.055 68 E CA -0.346 56.045 56.400 -0.015 0.000 0.843 68 E CB 0.662 30.358 29.700 -0.006 0.000 1.067 68 E HN 0.541 nan 8.360 nan 0.000 0.398 69 I N 4.916 125.398 120.570 -0.146 0.000 2.441 69 I HA 0.134 4.290 4.170 -0.023 0.000 0.287 69 I C 0.282 176.251 176.117 -0.247 0.000 1.049 69 I CA -0.061 61.015 61.300 -0.374 0.000 1.381 69 I CB 0.630 38.254 38.000 -0.627 0.000 1.409 69 I HN 0.243 nan 8.210 nan 0.000 0.523 70 K N 7.919 128.211 120.400 -0.180 0.000 2.616 70 K HA 0.462 4.768 4.320 -0.023 0.000 0.241 70 K C -0.935 175.653 176.600 -0.020 0.000 0.961 70 K CA -0.525 55.717 56.287 -0.074 0.000 0.942 70 K CB 1.654 34.149 32.500 -0.009 0.000 1.153 70 K HN 0.513 nan 8.250 nan 0.000 0.452 71 L N 2.297 123.489 121.223 -0.051 0.000 2.380 71 L HA 0.268 4.594 4.340 -0.023 0.000 0.273 71 L C 0.900 177.773 176.870 0.006 0.000 1.138 71 L CA 0.092 54.946 54.840 0.023 0.000 0.832 71 L CB 0.603 42.670 42.059 0.015 0.000 1.124 71 L HN 0.400 nan 8.230 nan 0.000 0.454 72 E N 1.932 122.153 120.200 0.035 0.000 2.396 72 E HA 0.348 4.685 4.350 -0.023 0.000 0.251 72 E C -0.807 175.792 176.600 -0.003 0.000 0.949 72 E CA -1.190 55.209 56.400 -0.001 0.000 0.834 72 E CB 1.420 31.127 29.700 0.011 0.000 1.309 72 E HN 0.356 nan 8.360 nan 0.000 0.405 73 K N 1.170 121.561 120.400 -0.016 0.000 2.489 73 K HA -0.118 4.188 4.320 -0.023 0.000 0.278 73 K C 0.103 176.702 176.600 -0.002 0.000 1.000 73 K CA 1.082 57.361 56.287 -0.014 0.000 1.012 73 K CB 0.197 32.687 32.500 -0.016 0.000 0.903 73 K HN 0.594 nan 8.250 nan 0.000 0.485 74 E N 0.702 120.899 120.200 -0.005 0.000 4.153 74 E HA -0.230 4.107 4.350 -0.023 0.000 0.376 74 E C -0.818 175.785 176.600 0.006 0.000 0.598 74 E CA 0.942 57.341 56.400 -0.002 0.000 1.343 74 E CB -0.422 29.278 29.700 -0.000 0.000 1.793 74 E HN 0.696 nan 8.360 nan 0.000 0.392 75 D N 0.990 121.404 120.400 0.022 0.000 2.362 75 D HA 0.237 4.864 4.640 -0.023 0.000 0.242 75 D C 0.136 176.455 176.300 0.031 0.000 1.132 75 D CA 0.632 54.664 54.000 0.053 0.000 0.907 75 D CB 0.779 41.658 40.800 0.132 0.000 1.195 75 D HN 0.057 nan 8.370 nan 0.000 0.429 76 K N 0.545 120.965 120.400 0.034 0.000 2.318 76 K HA 0.612 4.918 4.320 -0.023 0.000 0.249 76 K C -1.104 175.471 176.600 -0.041 0.000 0.942 76 K CA -0.954 55.294 56.287 -0.064 0.000 0.808 76 K CB 2.182 34.619 32.500 -0.105 0.000 1.189 76 K HN 0.134 nan 8.250 nan 0.000 0.428 77 L N 2.583 123.681 121.223 -0.208 0.000 2.409 77 L HA 0.440 4.766 4.340 -0.023 0.000 0.272 77 L C -1.903 174.769 176.870 -0.329 0.000 0.980 77 L CA -0.369 54.408 54.840 -0.105 0.000 0.826 77 L CB 1.116 43.165 42.059 -0.016 0.000 1.268 77 L HN 0.532 nan 8.230 nan 0.000 0.407 78 Y N 4.424 124.815 120.300 0.150 0.000 2.342 78 Y HA 0.651 5.188 4.550 -0.022 0.000 0.338 78 Y C -0.222 175.891 175.900 0.354 0.000 0.965 78 Y CA -0.740 57.497 58.100 0.228 0.000 1.159 78 Y CB 1.838 40.329 38.460 0.052 0.000 1.157 78 Y HN 0.303 nan 8.280 nan 0.000 0.486 79 V N 4.671 124.906 119.914 0.534 0.000 2.495 79 V HA 0.379 4.485 4.120 -0.023 0.000 0.298 79 V C -0.504 175.851 176.094 0.435 0.000 1.031 79 V CA -1.052 61.493 62.300 0.409 0.000 0.871 79 V CB 1.823 33.808 31.823 0.270 0.000 0.988 79 V HN 0.454 nan 8.190 nan 0.000 0.432 80 V N 4.266 124.355 119.914 0.291 0.000 2.334 80 V HA 0.337 4.443 4.120 -0.023 0.000 0.267 80 V C -0.012 176.124 176.094 0.071 0.000 1.040 80 V CA -0.450 61.920 62.300 0.117 0.000 0.866 80 V CB 1.107 32.992 31.823 0.104 0.000 1.019 80 V HN 0.926 nan 8.190 nan 0.000 0.468 81 Q N 4.463 124.304 119.800 0.068 0.000 2.331 81 Q HA 0.380 4.706 4.340 -0.023 0.000 0.257 81 Q C 0.269 176.278 176.000 0.014 0.000 0.957 81 Q CA -0.259 55.589 55.803 0.075 0.000 0.923 81 Q CB 1.176 30.016 28.738 0.170 0.000 1.212 81 Q HN 0.607 nan 8.270 nan 0.000 0.443 82 I N 1.934 122.509 120.570 0.008 0.000 3.680 82 I HA 0.102 4.258 4.170 -0.023 0.000 0.306 82 I C 0.342 176.461 176.117 0.003 0.000 1.260 82 I CA 0.499 61.802 61.300 0.005 0.000 1.201 82 I CB -1.340 36.670 38.000 0.017 0.000 1.009 82 I HN 0.486 nan 8.210 nan 0.000 0.467 96 E N 0.953 121.166 120.200 0.023 0.000 2.072 96 E HA -0.067 4.270 4.350 -0.023 0.000 0.191 96 E C 1.939 178.563 176.600 0.040 0.000 0.985 96 E CA 1.506 57.921 56.400 0.026 0.000 0.801 96 E CB 0.077 29.789 29.700 0.020 0.000 0.750 96 E HN 0.257 nan 8.360 nan 0.000 0.452 97 I N 0.822 121.419 120.570 0.045 0.000 2.286 97 I HA -0.189 3.968 4.170 -0.023 0.000 0.245 97 I C 1.923 178.088 176.117 0.079 0.000 1.104 97 I CA 1.061 62.397 61.300 0.060 0.000 1.397 97 I CB 0.052 38.085 38.000 0.056 0.000 1.072 97 I HN 0.049 nan 8.210 nan 0.000 0.417 98 L N 0.288 121.554 121.223 0.072 0.000 2.046 98 L HA -0.246 4.080 4.340 -0.023 0.000 0.208 98 L C 2.559 179.492 176.870 0.105 0.000 1.077 98 L CA 1.716 56.616 54.840 0.100 0.000 0.747 98 L CB -0.693 41.409 42.059 0.072 0.000 0.896 98 L HN 0.234 nan 8.230 nan 0.000 0.432 99 K N 0.508 120.947 120.400 0.066 0.000 2.063 99 K HA -0.214 4.092 4.320 -0.023 0.000 0.208 99 K C 2.125 178.750 176.600 0.042 0.000 1.048 99 K CA 1.465 57.779 56.287 0.045 0.000 0.928 99 K CB -0.110 32.408 32.500 0.029 0.000 0.713 99 K HN 0.192 nan 8.250 nan 0.000 0.442 100 L N -0.231 121.025 121.223 0.055 0.000 2.027 100 L HA -0.188 4.139 4.340 -0.023 0.000 0.206 100 L C 2.500 179.400 176.870 0.049 0.000 1.074 100 L CA 1.421 56.286 54.840 0.043 0.000 0.745 100 L CB -0.553 41.534 42.059 0.047 0.000 0.898 100 L HN 0.265 nan 8.230 nan 0.000 0.433 101 Y N 0.731 121.016 120.300 -0.026 0.000 2.333 101 Y HA -0.215 4.321 4.550 -0.024 0.000 0.290 101 Y C 2.151 178.037 175.900 -0.024 0.000 1.144 101 Y CA 1.591 59.669 58.100 -0.036 0.000 1.228 101 Y CB 0.016 38.469 38.460 -0.011 0.000 0.985 101 Y HN 0.233 nan 8.280 nan 0.000 0.542 102 E N -1.665 118.503 120.200 -0.053 0.000 2.460 102 E HA -0.016 4.320 4.350 -0.023 0.000 0.200 102 E C 1.870 178.412 176.600 -0.097 0.000 1.011 102 E CA 0.483 56.812 56.400 -0.117 0.000 0.912 102 E CB 0.251 29.955 29.700 0.007 0.000 0.953 102 E HN 0.222 nan 8.360 nan 0.000 0.494 103 S N -0.088 115.572 115.700 -0.067 0.000 2.561 103 S HA 0.039 4.495 4.470 -0.023 0.000 0.225 103 S C 1.413 175.963 174.600 -0.084 0.000 0.977 103 S CA 0.847 59.013 58.200 -0.058 0.000 0.926 103 S CB -0.169 63.014 63.200 -0.029 0.000 0.769 103 S HN 0.421 nan 8.310 nan 0.000 0.533 104 G N 1.116 109.832 108.800 -0.140 0.000 2.182 104 G HA2 -0.238 3.709 3.960 -0.023 0.000 0.248 104 G HA3 -0.238 3.709 3.960 -0.023 0.000 0.248 104 G C 0.363 175.195 174.900 -0.112 0.000 1.042 104 G CA 0.489 45.499 45.100 -0.150 0.000 0.775 104 G HN 0.554 nan 8.290 nan 0.000 0.501 105 K N -0.768 119.573 120.400 -0.099 0.000 2.413 105 K HA 0.509 4.815 4.320 -0.023 0.000 0.204 105 K C 0.313 176.877 176.600 -0.061 0.000 1.041 105 K CA 0.075 56.328 56.287 -0.058 0.000 1.082 105 K CB 0.749 33.232 32.500 -0.029 0.000 0.871 105 K HN 0.205 nan 8.250 nan 0.000 0.535 106 V N 1.801 121.648 119.914 -0.112 0.000 2.487 106 V HA 0.378 4.484 4.120 -0.023 0.000 0.298 106 V C -0.686 175.185 176.094 -0.371 0.000 1.028 106 V CA -0.697 61.506 62.300 -0.163 0.000 0.860 106 V CB 1.650 33.458 31.823 -0.025 0.000 0.991 106 V HN 0.177 nan 8.190 nan 0.000 0.427 107 Q N 3.091 122.630 119.800 -0.436 0.000 2.495 107 Q HA 0.706 5.033 4.340 -0.023 0.000 0.287 107 Q C -1.784 173.754 176.000 -0.771 0.000 1.078 107 Q CA -0.636 54.804 55.803 -0.605 0.000 0.793 107 Q CB 3.253 31.830 28.738 -0.268 0.000 1.459 107 Q HN 0.637 nan 8.270 nan 0.000 0.422 108 F N 0.638 120.335 119.950 -0.422 0.000 2.520 108 F HA 0.654 5.168 4.527 -0.022 0.000 0.322 108 F C -0.761 174.760 175.800 -0.465 0.000 1.103 108 F CA -0.684 57.111 58.000 -0.343 0.000 0.926 108 F CB 1.259 40.011 39.000 -0.414 0.000 1.154 108 F HN 0.333 nan 8.300 nan 0.000 0.453 109 F N 0.652 120.793 119.950 0.319 0.000 2.578 109 F HA 0.343 4.859 4.527 -0.019 0.000 0.311 109 F C -0.399 175.537 175.800 0.225 0.000 1.094 109 F CA -0.938 57.187 58.000 0.209 0.000 0.923 109 F CB 2.181 41.235 39.000 0.090 0.000 1.230 109 F HN 0.393 nan 8.300 nan 0.000 0.450 110 E N 3.912 124.288 120.200 0.294 0.000 2.134 110 E HA 0.587 4.924 4.350 -0.023 0.000 0.278 110 E C -1.361 175.197 176.600 -0.071 0.000 0.959 110 E CA -0.380 56.042 56.400 0.037 0.000 0.783 110 E CB 0.982 30.743 29.700 0.102 0.000 1.095 110 E HN 0.568 nan 8.360 nan 0.000 0.399 111 I N 6.627 127.060 120.570 -0.229 0.000 2.411 111 I HA 0.335 4.492 4.170 -0.023 0.000 0.284 111 I C -0.355 175.618 176.117 -0.240 0.000 1.012 111 I CA -0.661 60.483 61.300 -0.261 0.000 1.119 111 I CB 1.232 38.985 38.000 -0.412 0.000 1.261 111 I HN 0.431 nan 8.210 nan 0.000 0.448 112 I N 6.460 126.928 120.570 -0.170 0.000 2.359 112 I HA 0.407 4.563 4.170 -0.023 0.000 0.294 112 I C -0.112 175.948 176.117 -0.095 0.000 0.987 112 I CA -0.924 60.307 61.300 -0.116 0.000 1.225 112 I CB 1.932 39.888 38.000 -0.073 0.000 1.366 112 I HN 0.191 nan 8.210 nan 0.000 0.466 113 V N 5.632 125.506 119.914 -0.066 0.000 2.539 113 V HA 0.422 4.528 4.120 -0.023 0.000 0.292 113 V C -0.238 175.836 176.094 -0.033 0.000 1.045 113 V CA -0.313 61.959 62.300 -0.048 0.000 0.945 113 V CB 1.790 33.598 31.823 -0.025 0.000 0.993 113 V HN 0.725 nan 8.190 nan 0.000 0.464 114 D N 0.000 120.382 120.400 -0.031 0.000 6.856 114 D HA 0.000 4.626 4.640 -0.023 0.000 0.175 114 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 114 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 114 D HN 0.000 nan 8.370 nan 0.000 0.683