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 3hh1_1_D DATA FIRST_RESID 6 DATA SEQUENCE AHKGTLYVVA TPLGNLDDXT FRAVNTLRNA GAIACEDTRR TSILLKHFGI DATA SEQUENCE EGKRLVSYHX XXEERAVRQV IELLEEGSDV ALVTDAGTPA ISDPGYTXAS DATA SEQUENCE AAHAAGLPVV PVP 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.622 177.584 0.063 0.000 1.274 6 A CA 0.000 52.063 52.037 0.044 0.000 0.836 6 A CB 0.000 19.036 19.000 0.060 0.000 0.831 7 H N 1.943 121.011 119.070 -0.002 0.000 3.223 7 H HA 0.028 4.585 4.556 0.000 0.000 0.287 7 H C -0.407 174.918 175.328 -0.005 0.000 0.910 7 H CA 0.858 56.904 56.048 -0.003 0.000 1.406 7 H CB 0.396 30.159 29.762 0.002 0.000 1.377 7 H HN 0.322 nan 8.280 nan 0.000 0.556 8 K N 3.627 123.842 120.400 -0.307 0.000 2.154 8 K HA 0.228 4.549 4.320 0.000 0.000 0.264 8 K C 0.785 177.321 176.600 -0.107 0.000 1.008 8 K CA -0.389 55.798 56.287 -0.166 0.000 0.937 8 K CB 0.881 33.274 32.500 -0.179 0.000 1.002 8 K HN 0.742 nan 8.250 nan 0.000 0.469 9 G N 0.495 109.289 108.800 -0.010 0.000 2.634 9 G HA2 0.246 4.206 3.960 0.000 0.000 0.255 9 G HA3 0.246 4.206 3.960 0.000 0.000 0.255 9 G C -0.624 174.239 174.900 -0.062 0.000 1.205 9 G CA -0.228 44.886 45.100 0.023 0.000 0.884 9 G HN 0.375 nan 8.290 nan 0.000 0.549 10 T N 0.136 114.631 114.554 -0.099 0.000 2.855 10 T HA 0.363 4.713 4.350 0.000 0.000 0.281 10 T C -0.488 174.006 174.700 -0.344 0.000 1.007 10 T CA -0.286 61.634 62.100 -0.299 0.000 1.009 10 T CB 1.583 70.114 68.868 -0.561 0.000 0.983 10 T HN 0.340 nan 8.240 nan 0.000 0.455 11 L N 4.527 125.568 121.223 -0.303 0.000 2.268 11 L HA 0.433 4.773 4.340 0.000 0.000 0.289 11 L C -1.390 175.318 176.870 -0.269 0.000 1.064 11 L CA -0.389 54.336 54.840 -0.192 0.000 0.824 11 L CB -0.374 41.625 42.059 -0.100 0.000 1.202 11 L HN 0.546 nan 8.230 nan 0.000 0.433 12 Y N 4.013 124.315 120.300 0.003 0.000 2.327 12 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 12 Y C 0.164 176.063 175.900 -0.001 0.000 1.035 12 Y CA -0.462 57.637 58.100 -0.002 0.000 1.165 12 Y CB 1.346 39.802 38.460 -0.007 0.000 1.181 12 Y HN 0.249 nan 8.280 nan 0.000 0.494 13 V N 5.476 125.470 119.914 0.134 0.000 2.333 13 V HA 0.304 4.424 4.120 0.000 0.000 0.274 13 V C -0.458 175.685 176.094 0.081 0.000 1.028 13 V CA -0.769 61.579 62.300 0.081 0.000 0.851 13 V CB 0.895 32.739 31.823 0.034 0.000 1.000 13 V HN 0.486 nan 8.190 nan 0.000 0.456 14 V N 4.802 124.760 119.914 0.073 0.000 2.357 14 V HA 0.654 4.774 4.120 0.000 0.000 0.284 14 V C 0.545 176.665 176.094 0.044 0.000 1.018 14 V CA -0.617 61.710 62.300 0.045 0.000 0.841 14 V CB 1.597 33.432 31.823 0.021 0.000 0.991 14 V HN 0.914 nan 8.190 nan 0.000 0.437 15 A N 3.970 126.811 122.820 0.035 0.000 2.366 15 A HA 0.664 4.984 4.320 0.000 0.000 0.272 15 A C 0.675 178.279 177.584 0.033 0.000 1.135 15 A CA -0.182 51.878 52.037 0.038 0.000 0.804 15 A CB 0.353 19.373 19.000 0.033 0.000 1.064 15 A HN 0.927 nan 8.150 nan 0.000 0.499 16 T N 1.430 116.008 114.554 0.040 0.000 2.913 16 T HA 0.635 4.985 4.350 0.000 0.000 0.287 16 T C -2.440 172.279 174.700 0.032 0.000 1.008 16 T CA -1.676 60.448 62.100 0.039 0.000 1.067 16 T CB 1.035 69.930 68.868 0.044 0.000 0.996 16 T HN 0.471 nan 8.240 nan 0.000 0.513 17 P HA 0.271 nan 4.420 nan 0.000 0.276 17 P C 0.879 178.188 177.300 0.015 0.000 1.261 17 P CA -0.719 62.395 63.100 0.023 0.000 0.800 17 P CB 0.867 32.583 31.700 0.027 0.000 1.066 18 L N -0.478 120.753 121.223 0.012 0.000 2.217 18 L HA 0.007 4.347 4.340 0.000 0.000 0.211 18 L C 1.905 178.775 176.870 0.000 0.000 1.107 18 L CA 1.629 56.473 54.840 0.007 0.000 0.783 18 L CB -0.858 41.205 42.059 0.007 0.000 0.919 18 L HN 0.530 nan 8.230 nan 0.000 0.442 19 G N -1.127 107.674 108.800 0.001 0.000 3.441 19 G HA2 0.029 3.990 3.960 0.000 0.000 0.195 19 G HA3 0.029 3.990 3.960 0.000 0.000 0.195 19 G C -0.248 174.641 174.900 -0.017 0.000 1.633 19 G CA -0.363 44.734 45.100 -0.004 0.000 0.895 19 G HN 0.024 nan 8.290 nan 0.000 0.654 20 N N 0.738 119.431 118.700 -0.012 0.000 2.513 20 N HA 0.108 4.848 4.740 0.000 0.000 0.268 20 N C 1.659 177.151 175.510 -0.030 0.000 1.180 20 N CA -0.127 52.905 53.050 -0.030 0.000 0.948 20 N CB 1.388 39.877 38.487 0.002 0.000 1.083 20 N HN 0.259 nan 8.380 nan 0.000 0.455 21 L N 1.967 123.116 121.223 -0.123 0.000 2.127 21 L HA -0.165 4.175 4.340 0.000 0.000 0.211 21 L C 0.955 177.918 176.870 0.155 0.000 1.089 21 L CA 1.053 55.847 54.840 -0.078 0.000 0.757 21 L CB -0.156 41.598 42.059 -0.507 0.000 0.899 21 L HN 0.511 nan 8.230 nan 0.000 0.434 22 D N -0.439 120.042 120.400 0.134 0.000 2.378 22 D HA -0.045 4.595 4.640 0.000 0.000 0.227 22 D C 0.550 176.951 176.300 0.170 0.000 1.012 22 D CA 0.504 54.651 54.000 0.246 0.000 0.905 22 D CB -0.202 40.727 40.800 0.216 0.000 0.895 22 D HN 0.307 nan 8.370 nan 0.000 0.532 26 F N 1.777 121.696 119.950 -0.053 0.000 2.120 26 F HA -0.047 4.480 4.527 0.000 0.000 0.300 26 F C 2.550 178.288 175.800 -0.103 0.000 1.095 26 F CA 2.111 60.068 58.000 -0.072 0.000 1.249 26 F CB -0.137 38.837 39.000 -0.043 0.000 0.995 26 F HN 0.739 nan 8.300 nan 0.000 0.480 27 R N 0.748 121.244 120.500 -0.008 0.000 2.083 27 R HA -0.157 4.183 4.340 0.000 0.000 0.237 27 R C 2.341 178.486 176.300 -0.258 0.000 1.137 27 R CA 1.754 57.779 56.100 -0.125 0.000 0.951 27 R CB -1.052 29.238 30.300 -0.016 0.000 0.851 27 R HN 0.372 nan 8.270 nan 0.000 0.434 28 A N -0.291 122.407 122.820 -0.204 0.000 1.865 28 A HA -0.128 4.192 4.320 0.000 0.000 0.217 28 A C 2.333 179.721 177.584 -0.327 0.000 1.191 28 A CA 1.918 53.826 52.037 -0.215 0.000 0.623 28 A CB -0.808 18.107 19.000 -0.141 0.000 0.826 28 A HN 0.213 nan 8.150 nan 0.000 0.444 29 V N 0.581 120.226 119.914 -0.449 0.000 2.343 29 V HA -0.236 3.885 4.120 0.000 0.000 0.247 29 V C 2.381 178.155 176.094 -0.532 0.000 1.051 29 V CA 2.272 64.192 62.300 -0.633 0.000 1.036 29 V CB -1.129 30.186 31.823 -0.847 0.000 0.654 29 V HN 0.677 nan 8.190 nan 0.000 0.451 30 N N 0.054 118.385 118.700 -0.616 0.000 2.223 30 N HA -0.148 4.592 4.740 0.000 0.000 0.185 30 N C 1.809 177.111 175.510 -0.348 0.000 1.016 30 N CA 1.836 54.569 53.050 -0.530 0.000 0.863 30 N CB -0.237 37.830 38.487 -0.700 0.000 0.983 30 N HN 0.460 nan 8.380 nan 0.000 0.429 31 T N 0.628 114.971 114.554 -0.352 0.000 2.708 31 T HA -0.049 4.301 4.350 0.000 0.000 0.266 31 T C 1.878 176.451 174.700 -0.211 0.000 1.037 31 T CA 0.903 62.807 62.100 -0.326 0.000 1.146 31 T CB -0.269 68.355 68.868 -0.406 0.000 0.865 31 T HN 0.164 nan 8.240 nan 0.000 0.435 32 L N 0.327 121.433 121.223 -0.195 0.000 2.017 32 L HA -0.104 4.236 4.340 0.000 0.000 0.208 32 L C 2.936 179.748 176.870 -0.097 0.000 1.073 32 L CA 1.450 56.218 54.840 -0.120 0.000 0.745 32 L CB -0.506 41.477 42.059 -0.126 0.000 0.894 32 L HN 0.154 nan 8.230 nan 0.000 0.432 33 R N 0.001 120.418 120.500 -0.139 0.000 2.091 33 R HA -0.119 4.221 4.340 0.000 0.000 0.238 33 R C 1.469 177.730 176.300 -0.065 0.000 1.136 33 R CA 1.401 57.446 56.100 -0.092 0.000 0.959 33 R CB -0.194 30.032 30.300 -0.123 0.000 0.856 33 R HN 0.423 nan 8.270 nan 0.000 0.437 34 N N -0.200 118.449 118.700 -0.084 0.000 2.236 34 N HA 0.102 4.843 4.740 0.000 0.000 0.196 34 N C -0.311 175.185 175.510 -0.024 0.000 1.114 34 N CA 0.117 53.134 53.050 -0.054 0.000 0.859 34 N CB 0.710 39.155 38.487 -0.069 0.000 0.982 34 N HN 0.109 nan 8.380 nan 0.000 0.493 35 A N 0.058 122.868 122.820 -0.017 0.000 2.466 35 A HA 0.450 4.770 4.320 0.000 0.000 0.238 35 A C 1.631 179.233 177.584 0.031 0.000 1.074 35 A CA 0.298 52.351 52.037 0.026 0.000 0.774 35 A CB 0.056 19.079 19.000 0.038 0.000 1.015 35 A HN 0.244 nan 8.150 nan 0.000 0.498 36 G N 0.380 109.209 108.800 0.047 0.000 2.422 36 G HA2 0.359 4.319 3.960 0.000 0.000 0.218 36 G HA3 0.359 4.319 3.960 0.000 0.000 0.218 36 G C 0.563 175.484 174.900 0.035 0.000 1.140 36 G CA 1.456 46.579 45.100 0.038 0.000 0.775 36 G HN 1.795 nan 8.290 nan 0.000 0.545 37 A N -1.166 121.680 122.820 0.042 0.000 2.612 37 A HA 0.689 5.009 4.320 0.000 0.000 0.293 37 A C -1.529 176.084 177.584 0.048 0.000 1.075 37 A CA -0.673 51.388 52.037 0.040 0.000 0.680 37 A CB 0.985 20.009 19.000 0.039 0.000 1.279 37 A HN 0.130 nan 8.150 nan 0.000 0.411 38 I N 1.243 121.838 120.570 0.043 0.000 2.406 38 I HA 0.574 4.745 4.170 0.000 0.000 0.290 38 I C 0.467 176.618 176.117 0.057 0.000 0.999 38 I CA -0.592 60.739 61.300 0.050 0.000 1.124 38 I CB 2.002 40.023 38.000 0.035 0.000 1.289 38 I HN 0.779 nan 8.210 nan 0.000 0.441 39 A N 6.278 129.157 122.820 0.097 0.000 2.274 39 A HA 0.776 5.097 4.320 0.000 0.000 0.309 39 A C -0.274 177.398 177.584 0.146 0.000 1.226 39 A CA -0.320 51.809 52.037 0.153 0.000 0.853 39 A CB 0.331 19.470 19.000 0.232 0.000 1.146 39 A HN 0.967 nan 8.150 nan 0.000 0.518 40 C N 0.262 119.484 119.300 -0.129 0.000 3.284 40 C HA 0.657 5.117 4.460 0.000 0.000 0.348 40 C C -0.577 173.932 174.990 -0.802 0.000 1.448 40 C CA -0.990 57.801 59.018 -0.379 0.000 1.223 40 C CB 0.712 28.364 27.740 -0.146 0.000 1.588 40 C HN 0.798 nan 8.230 nan 0.000 0.451 41 E N 1.082 120.925 120.200 -0.595 0.000 2.313 41 E HA 0.175 4.526 4.350 0.000 0.000 0.276 41 E C -0.892 175.580 176.600 -0.214 0.000 1.031 41 E CA 0.181 56.335 56.400 -0.410 0.000 0.857 41 E CB 1.026 30.590 29.700 -0.228 0.000 1.040 41 E HN 0.661 nan 8.360 nan 0.000 0.408 42 D N 3.100 123.402 120.400 -0.163 0.000 2.551 42 D HA 0.029 4.669 4.640 0.000 0.000 0.223 42 D C -0.703 175.560 176.300 -0.063 0.000 1.144 42 D CA 0.054 53.998 54.000 -0.093 0.000 1.025 42 D CB -0.278 40.480 40.800 -0.070 0.000 1.085 42 D HN 0.375 nan 8.370 nan 0.000 0.506 43 T N -1.489 113.031 114.554 -0.057 0.000 2.841 43 T HA 0.337 4.687 4.350 0.000 0.000 0.296 43 T C 1.105 175.789 174.700 -0.027 0.000 1.166 43 T CA -0.927 61.150 62.100 -0.038 0.000 1.007 43 T CB 1.677 70.523 68.868 -0.036 0.000 1.253 43 T HN 0.083 nan 8.240 nan 0.000 0.511 44 R N -0.026 120.462 120.500 -0.019 0.000 2.091 44 R HA -0.083 4.258 4.340 0.000 0.000 0.238 44 R C 2.388 178.680 176.300 -0.014 0.000 1.136 44 R CA 1.247 57.339 56.100 -0.014 0.000 0.959 44 R CB -0.175 30.118 30.300 -0.012 0.000 0.856 44 R HN 0.569 nan 8.270 nan 0.000 0.437 45 R N -0.696 119.795 120.500 -0.016 0.000 2.091 45 R HA -0.096 4.244 4.340 0.000 0.000 0.238 45 R C 2.146 178.440 176.300 -0.009 0.000 1.136 45 R CA 1.928 58.019 56.100 -0.014 0.000 0.959 45 R CB -0.652 29.640 30.300 -0.012 0.000 0.856 45 R HN 0.286 nan 8.270 nan 0.000 0.437 46 T N 0.490 115.035 114.554 -0.014 0.000 2.777 46 T HA -0.135 4.215 4.350 0.000 0.000 0.266 46 T C 1.911 176.614 174.700 0.005 0.000 1.040 46 T CA 1.680 63.775 62.100 -0.008 0.000 1.141 46 T CB -0.228 68.621 68.868 -0.032 0.000 0.868 46 T HN 0.272 nan 8.240 nan 0.000 0.444 47 S N 0.682 116.380 115.700 -0.002 0.000 2.382 47 S HA -0.038 4.432 4.470 0.000 0.000 0.228 47 S C 2.044 176.651 174.600 0.012 0.000 1.027 47 S CA 0.792 58.995 58.200 0.005 0.000 0.991 47 S CB -0.499 62.699 63.200 -0.003 0.000 0.823 47 S HN 0.471 nan 8.310 nan 0.000 0.469 48 I N 1.009 121.582 120.570 0.005 0.000 2.252 48 I HA -0.138 4.033 4.170 0.000 0.000 0.245 48 I C 2.374 178.498 176.117 0.011 0.000 1.102 48 I CA 0.959 62.260 61.300 0.002 0.000 1.385 48 I CB -0.387 37.603 38.000 -0.017 0.000 1.064 48 I HN 0.348 nan 8.210 nan 0.000 0.414 49 L N 0.975 122.210 121.223 0.021 0.000 2.012 49 L HA -0.203 4.137 4.340 0.000 0.000 0.210 49 L C 2.308 179.274 176.870 0.159 0.000 1.073 49 L CA 1.919 56.802 54.840 0.072 0.000 0.748 49 L CB -0.564 41.552 42.059 0.096 0.000 0.891 49 L HN 0.123 nan 8.230 nan 0.000 0.431 50 L N -0.413 120.881 121.223 0.118 0.000 2.046 50 L HA -0.234 4.106 4.340 0.000 0.000 0.208 50 L C 2.720 179.654 176.870 0.106 0.000 1.077 50 L CA 1.826 56.741 54.840 0.124 0.000 0.747 50 L CB -0.779 41.321 42.059 0.069 0.000 0.896 50 L HN 0.364 nan 8.230 nan 0.000 0.432 51 K N -0.306 120.130 120.400 0.060 0.000 2.057 51 K HA -0.259 4.061 4.320 0.000 0.000 0.206 51 K C 2.172 178.770 176.600 -0.003 0.000 1.050 51 K CA 1.626 57.929 56.287 0.026 0.000 0.935 51 K CB -0.136 32.370 32.500 0.010 0.000 0.715 51 K HN 0.297 nan 8.250 nan 0.000 0.439 52 H N -0.922 118.060 119.070 -0.147 0.000 2.387 52 H HA -0.138 4.418 4.556 0.001 0.000 0.299 52 H C 0.815 175.899 175.328 -0.408 0.000 1.099 52 H CA 2.194 58.039 56.048 -0.338 0.000 1.315 52 H CB 0.036 29.479 29.762 -0.532 0.000 1.380 52 H HN 0.149 nan 8.280 nan 0.000 0.513 53 F N -0.451 119.547 119.950 0.081 0.000 2.641 53 F HA 0.290 4.817 4.527 0.000 0.000 0.302 53 F C 1.687 177.478 175.800 -0.016 0.000 1.098 53 F CA 0.423 58.434 58.000 0.019 0.000 1.318 53 F CB 0.310 39.342 39.000 0.054 0.000 1.035 53 F HN 0.334 nan 8.300 nan 0.000 0.551 54 G N 1.484 110.338 108.800 0.090 0.000 2.249 54 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 54 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 54 G C 0.188 175.126 174.900 0.062 0.000 1.036 54 G CA -0.129 45.001 45.100 0.050 0.000 0.824 54 G HN 0.376 nan 8.290 nan 0.000 0.504 55 I N 0.920 121.541 120.570 0.084 0.000 2.308 55 I HA 0.287 4.457 4.170 0.000 0.000 0.293 55 I C 0.397 176.538 176.117 0.041 0.000 1.078 55 I CA -0.015 61.322 61.300 0.061 0.000 1.292 55 I CB 0.531 38.576 38.000 0.075 0.000 1.423 55 I HN 0.198 nan 8.210 nan 0.000 0.493 56 E N 4.283 124.499 120.200 0.027 0.000 2.212 56 E HA 0.514 4.865 4.350 0.000 0.000 0.268 56 E C 0.640 177.249 176.600 0.015 0.000 0.902 56 E CA -0.631 55.780 56.400 0.019 0.000 0.779 56 E CB 1.984 31.693 29.700 0.014 0.000 1.172 56 E HN 0.785 nan 8.360 nan 0.000 0.409 57 G N 2.178 110.986 108.800 0.013 0.000 2.162 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 57 G C 0.257 175.164 174.900 0.012 0.000 0.976 57 G CA 0.578 45.684 45.100 0.011 0.000 0.655 57 G HN 0.351 nan 8.290 nan 0.000 0.533 58 K N 0.775 121.184 120.400 0.014 0.000 2.350 58 K HA 0.453 4.774 4.320 0.000 0.000 0.279 58 K C 0.882 177.490 176.600 0.014 0.000 1.027 58 K CA -0.647 55.648 56.287 0.015 0.000 0.969 58 K CB 0.328 32.839 32.500 0.017 0.000 0.954 58 K HN 0.341 nan 8.250 nan 0.000 0.474 59 R N 4.620 125.129 120.500 0.015 0.000 2.449 59 R HA 0.139 4.479 4.340 0.000 0.000 0.296 59 R C -0.730 175.581 176.300 0.017 0.000 1.047 59 R CA 0.021 56.131 56.100 0.016 0.000 1.018 59 R CB 0.074 30.384 30.300 0.018 0.000 0.962 59 R HN 0.566 nan 8.270 nan 0.000 0.428 60 L N 4.739 125.969 121.223 0.012 0.000 2.334 60 L HA 0.502 4.842 4.340 0.000 0.000 0.276 60 L C -0.732 176.145 176.870 0.010 0.000 1.014 60 L CA -1.246 53.599 54.840 0.008 0.000 0.815 60 L CB 2.124 44.179 42.059 -0.006 0.000 1.268 60 L HN 0.364 nan 8.230 nan 0.000 0.428 61 V N 1.412 121.337 119.914 0.018 0.000 2.378 61 V HA 0.326 4.447 4.120 0.000 0.000 0.288 61 V C 0.047 176.149 176.094 0.013 0.000 1.016 61 V CA -0.513 61.806 62.300 0.031 0.000 0.840 61 V CB 1.754 33.615 31.823 0.063 0.000 0.994 61 V HN 0.894 nan 8.190 nan 0.000 0.431 62 S N 4.855 120.549 115.700 -0.011 0.000 2.541 62 S HA 0.788 5.258 4.470 0.000 0.000 0.283 62 S C -0.852 173.746 174.600 -0.004 0.000 1.196 62 S CA -0.630 57.518 58.200 -0.087 0.000 1.062 62 S CB 1.205 64.350 63.200 -0.092 0.000 1.009 62 S HN 0.766 nan 8.310 nan 0.000 0.502 63 Y N -1.840 118.470 120.300 0.018 0.000 2.376 63 Y HA 0.883 5.433 4.550 0.001 0.000 0.340 63 Y C -0.026 175.885 175.900 0.018 0.000 0.965 63 Y CA -0.473 57.639 58.100 0.019 0.000 1.078 63 Y CB 0.111 38.586 38.460 0.024 0.000 1.193 63 Y HN 1.330 nan 8.280 nan 0.000 0.452 69 E N 1.538 121.755 120.200 0.030 0.000 2.150 69 E HA -0.093 4.257 4.350 0.000 0.000 0.193 69 E C 1.859 178.473 176.600 0.023 0.000 0.985 69 E CA 1.444 57.857 56.400 0.021 0.000 0.814 69 E CB 0.047 29.756 29.700 0.016 0.000 0.752 69 E HN 0.197 nan 8.360 nan 0.000 0.466 70 R N -0.494 120.023 120.500 0.028 0.000 2.075 70 R HA -0.032 4.308 4.340 0.000 0.000 0.232 70 R C 2.188 178.508 176.300 0.034 0.000 1.126 70 R CA 1.214 57.330 56.100 0.027 0.000 0.963 70 R CB -0.329 29.986 30.300 0.026 0.000 0.858 70 R HN 0.277 nan 8.270 nan 0.000 0.435 71 A N 0.070 122.920 122.820 0.049 0.000 1.933 71 A HA -0.099 4.221 4.320 0.000 0.000 0.218 71 A C 2.200 179.815 177.584 0.052 0.000 1.175 71 A CA 1.395 53.472 52.037 0.067 0.000 0.628 71 A CB -0.419 18.650 19.000 0.116 0.000 0.814 71 A HN 0.200 nan 8.150 nan 0.000 0.444 72 V N 0.173 120.108 119.914 0.035 0.000 2.358 72 V HA -0.240 3.881 4.120 0.000 0.000 0.246 72 V C 2.651 178.752 176.094 0.011 0.000 1.047 72 V CA 2.201 64.510 62.300 0.015 0.000 1.035 72 V CB -0.819 31.006 31.823 0.002 0.000 0.658 72 V HN 0.682 nan 8.190 nan 0.000 0.452 73 R N -0.064 120.443 120.500 0.013 0.000 2.081 73 R HA -0.206 4.134 4.340 0.000 0.000 0.235 73 R C 2.369 178.676 176.300 0.011 0.000 1.131 73 R CA 1.904 58.009 56.100 0.008 0.000 0.960 73 R CB -0.241 30.064 30.300 0.009 0.000 0.856 73 R HN 0.590 nan 8.270 nan 0.000 0.436 74 Q N -0.204 119.608 119.800 0.019 0.000 2.096 74 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 74 Q C 2.193 178.205 176.000 0.021 0.000 0.982 74 Q CA 1.930 57.745 55.803 0.022 0.000 0.850 74 Q CB -0.012 28.744 28.738 0.029 0.000 0.901 74 Q HN 0.217 nan 8.270 nan 0.000 0.422 75 V N 0.942 120.871 119.914 0.025 0.000 2.358 75 V HA -0.235 3.885 4.120 0.000 0.000 0.246 75 V C 2.170 178.268 176.094 0.006 0.000 1.047 75 V CA 1.213 63.526 62.300 0.022 0.000 1.035 75 V CB -0.408 31.431 31.823 0.027 0.000 0.658 75 V HN 0.382 nan 8.190 nan 0.000 0.452 76 I N 0.156 120.725 120.570 -0.001 0.000 2.226 76 I HA -0.227 3.943 4.170 0.000 0.000 0.245 76 I C 2.491 178.603 176.117 -0.008 0.000 1.100 76 I CA 1.705 62.998 61.300 -0.011 0.000 1.374 76 I CB -1.123 36.867 38.000 -0.016 0.000 1.057 76 I HN 0.478 nan 8.210 nan 0.000 0.413 77 E N 0.704 120.903 120.200 -0.001 0.000 2.106 77 E HA -0.174 4.176 4.350 0.000 0.000 0.192 77 E C 2.428 179.031 176.600 0.004 0.000 0.984 77 E CA 0.877 57.277 56.400 0.001 0.000 0.806 77 E CB -0.084 29.619 29.700 0.005 0.000 0.750 77 E HN 0.429 nan 8.360 nan 0.000 0.458 78 L N 0.620 121.848 121.223 0.009 0.000 2.017 78 L HA -0.218 4.122 4.340 0.000 0.000 0.208 78 L C 2.450 179.327 176.870 0.012 0.000 1.073 78 L CA 0.983 55.832 54.840 0.015 0.000 0.745 78 L CB -0.413 41.659 42.059 0.022 0.000 0.894 78 L HN 0.181 nan 8.230 nan 0.000 0.432 79 L N -0.430 120.794 121.223 0.002 0.000 2.017 79 L HA -0.229 4.111 4.340 0.000 0.000 0.208 79 L C 2.627 179.488 176.870 -0.015 0.000 1.073 79 L CA 1.249 56.082 54.840 -0.011 0.000 0.745 79 L CB -0.527 41.514 42.059 -0.031 0.000 0.894 79 L HN 0.256 nan 8.230 nan 0.000 0.432 80 E N 0.425 120.615 120.200 -0.016 0.000 2.153 80 E HA -0.219 4.131 4.350 0.000 0.000 0.194 80 E C 1.837 178.435 176.600 -0.004 0.000 0.988 80 E CA 1.187 57.576 56.400 -0.017 0.000 0.811 80 E CB 0.018 29.708 29.700 -0.017 0.000 0.746 80 E HN 0.291 nan 8.360 nan 0.000 0.466 81 E N -0.969 119.236 120.200 0.007 0.000 2.489 81 E HA 0.111 4.461 4.350 0.000 0.000 0.193 81 E C 0.750 177.369 176.600 0.031 0.000 1.057 81 E CA 0.605 57.015 56.400 0.017 0.000 0.866 81 E CB 0.440 30.149 29.700 0.015 0.000 0.916 81 E HN 0.403 nan 8.360 nan 0.000 0.500 82 G N 1.198 110.021 108.800 0.038 0.000 2.141 82 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 82 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 82 G C 0.271 175.215 174.900 0.073 0.000 0.984 82 G CA 0.310 45.454 45.100 0.073 0.000 0.660 82 G HN 0.176 nan 8.290 nan 0.000 0.525 83 S N 1.222 116.953 115.700 0.051 0.000 2.499 83 S HA 0.498 4.968 4.470 0.000 0.000 0.279 83 S C -0.032 174.606 174.600 0.062 0.000 1.219 83 S CA -0.612 57.621 58.200 0.055 0.000 1.062 83 S CB 1.167 64.392 63.200 0.042 0.000 0.978 83 S HN 0.319 nan 8.310 nan 0.000 0.489 84 D N 1.844 122.299 120.400 0.092 0.000 2.372 84 D HA 0.307 4.947 4.640 0.000 0.000 0.243 84 D C -0.344 176.023 176.300 0.111 0.000 1.121 84 D CA 0.058 54.132 54.000 0.125 0.000 0.898 84 D CB 0.901 41.853 40.800 0.253 0.000 1.202 84 D HN 0.131 nan 8.370 nan 0.000 0.428 85 V N 0.979 120.956 119.914 0.105 0.000 2.588 85 V HA 0.599 4.720 4.120 0.000 0.000 0.304 85 V C -0.128 176.049 176.094 0.139 0.000 1.042 85 V CA -0.991 61.365 62.300 0.094 0.000 0.877 85 V CB 1.793 33.650 31.823 0.056 0.000 0.996 85 V HN 0.666 nan 8.190 nan 0.000 0.425 86 A N 4.853 127.751 122.820 0.130 0.000 2.260 86 A HA 0.765 5.085 4.320 0.000 0.000 0.314 86 A C -0.831 176.822 177.584 0.114 0.000 1.257 86 A CA -0.414 51.706 52.037 0.138 0.000 0.871 86 A CB 0.727 19.777 19.000 0.084 0.000 1.166 86 A HN 0.853 nan 8.150 nan 0.000 0.522 87 L N 4.595 125.889 121.223 0.118 0.000 2.260 87 L HA 0.525 4.865 4.340 0.000 0.000 0.289 87 L C -0.600 176.352 176.870 0.137 0.000 1.057 87 L CA -0.005 54.917 54.840 0.137 0.000 0.811 87 L CB 1.043 43.157 42.059 0.091 0.000 1.184 87 L HN 0.362 nan 8.230 nan 0.000 0.429 88 V N 5.047 125.060 119.914 0.166 0.000 2.406 88 V HA 0.555 4.675 4.120 0.000 0.000 0.272 88 V C 0.568 176.766 176.094 0.173 0.000 1.043 88 V CA -0.005 62.372 62.300 0.129 0.000 0.915 88 V CB 1.128 33.003 31.823 0.087 0.000 0.988 88 V HN 0.960 nan 8.190 nan 0.000 0.466 89 T N 0.557 115.187 114.554 0.126 0.000 2.930 89 T HA 0.563 4.914 4.350 0.000 0.000 0.290 89 T C -0.806 173.945 174.700 0.085 0.000 1.052 89 T CA -0.869 61.306 62.100 0.125 0.000 1.017 89 T CB 1.965 70.890 68.868 0.094 0.000 1.137 89 T HN 0.577 nan 8.240 nan 0.000 0.511 90 D N 0.274 120.719 120.400 0.076 0.000 2.274 90 D HA 0.555 5.195 4.640 0.000 0.000 0.239 90 D C 1.271 177.595 176.300 0.041 0.000 1.104 90 D CA -0.328 53.702 54.000 0.051 0.000 0.840 90 D CB 1.204 42.031 40.800 0.045 0.000 1.100 90 D HN 0.710 nan 8.370 nan 0.000 0.477 91 A N 3.236 126.076 122.820 0.034 0.000 2.076 91 A HA -0.032 4.289 4.320 0.000 0.000 0.220 91 A C 1.981 179.577 177.584 0.021 0.000 1.160 91 A CA 1.603 53.657 52.037 0.027 0.000 0.653 91 A CB -0.755 18.260 19.000 0.024 0.000 0.801 91 A HN 0.675 nan 8.150 nan 0.000 0.455 92 G N -1.485 107.327 108.800 0.020 0.000 2.572 92 G HA2 0.203 4.163 3.960 0.000 0.000 0.216 92 G HA3 0.203 4.163 3.960 0.000 0.000 0.216 92 G C 0.604 175.511 174.900 0.012 0.000 1.133 92 G CA 0.948 46.056 45.100 0.014 0.000 0.791 92 G HN 0.411 nan 8.290 nan 0.000 0.538 93 T N 2.413 116.977 114.554 0.017 0.000 2.799 93 T HA 0.451 4.801 4.350 0.000 0.000 0.286 93 T C -2.467 172.235 174.700 0.004 0.000 0.973 93 T CA -1.001 61.106 62.100 0.012 0.000 1.035 93 T CB 1.902 70.785 68.868 0.025 0.000 0.932 93 T HN -0.138 nan 8.240 nan 0.000 0.469 94 P HA 0.104 nan 4.420 nan 0.000 0.261 94 P C 0.658 177.932 177.300 -0.043 0.000 1.173 94 P CA -0.040 63.042 63.100 -0.031 0.000 0.760 94 P CB 0.331 32.002 31.700 -0.049 0.000 0.783 95 A N 4.974 127.777 122.820 -0.029 0.000 1.917 95 A HA -0.228 4.092 4.320 0.000 0.000 0.219 95 A C 1.853 179.328 177.584 -0.181 0.000 1.182 95 A CA 2.042 54.080 52.037 0.001 0.000 0.633 95 A CB -1.365 17.693 19.000 0.097 0.000 0.819 95 A HN 0.752 nan 8.150 nan 0.000 0.448 96 I N -3.361 116.994 120.570 -0.359 0.000 2.614 96 I HA -0.072 4.098 4.170 0.000 0.000 0.258 96 I C 1.713 177.614 176.117 -0.359 0.000 1.189 96 I CA 1.734 62.649 61.300 -0.642 0.000 1.462 96 I CB -0.321 37.387 38.000 -0.487 0.000 1.092 96 I HN 0.081 nan 8.210 nan 0.000 0.442 97 S N 0.027 115.616 115.700 -0.186 0.000 2.562 97 S HA -0.021 4.449 4.470 0.000 0.000 0.221 97 S C 0.434 175.001 174.600 -0.056 0.000 0.975 97 S CA 0.277 58.417 58.200 -0.100 0.000 0.918 97 S CB -0.523 62.643 63.200 -0.056 0.000 0.772 97 S HN 0.590 nan 8.310 nan 0.000 0.531 98 D N 2.772 123.140 120.400 -0.054 0.000 2.359 98 D HA 0.263 4.903 4.640 0.000 0.000 0.230 98 D C -2.563 173.720 176.300 -0.028 0.000 1.118 98 D CA -2.364 51.636 54.000 -0.001 0.000 0.844 98 D CB 1.056 41.871 40.800 0.026 0.000 1.059 98 D HN 0.007 nan 8.370 nan 0.000 0.493 99 P HA 0.209 nan 4.420 nan 0.000 0.269 99 P C 0.850 177.864 177.300 -0.476 0.000 1.209 99 P CA 0.206 63.232 63.100 -0.123 0.000 0.776 99 P CB 1.300 32.987 31.700 -0.021 0.000 0.876 100 G N 1.612 110.154 108.800 -0.429 0.000 2.339 100 G HA2 -0.364 3.596 3.960 0.000 0.000 0.209 100 G HA3 -0.364 3.596 3.960 0.000 0.000 0.209 100 G C 0.903 175.692 174.900 -0.185 0.000 1.015 100 G CA 0.269 45.056 45.100 -0.522 0.000 0.635 100 G HN 0.487 nan 8.290 nan 0.000 0.499 101 Y N 3.006 123.184 120.300 -0.204 0.000 2.102 101 Y HA -0.044 4.506 4.550 0.000 0.000 0.280 101 Y C 2.441 178.282 175.900 -0.098 0.000 1.178 101 Y CA 3.252 61.282 58.100 -0.118 0.000 1.146 101 Y CB -0.568 37.839 38.460 -0.087 0.000 0.968 101 Y HN 0.634 nan 8.280 nan 0.000 0.504 105 S N 1.071 116.638 115.700 -0.221 0.000 2.370 105 S HA -0.060 4.410 4.470 0.000 0.000 0.226 105 S C 2.203 176.766 174.600 -0.061 0.000 1.033 105 S CA 1.955 60.053 58.200 -0.169 0.000 1.011 105 S CB -0.398 62.667 63.200 -0.226 0.000 0.852 105 S HN 1.172 nan 8.310 nan 0.000 0.457 106 A N 1.498 124.279 122.820 -0.065 0.000 1.898 106 A HA 0.170 4.490 4.320 0.000 0.000 0.216 106 A C 2.370 179.931 177.584 -0.038 0.000 1.181 106 A CA 1.633 53.645 52.037 -0.043 0.000 0.620 106 A CB -1.086 17.892 19.000 -0.038 0.000 0.819 106 A HN 0.517 nan 8.150 nan 0.000 0.442 107 A N -1.038 121.761 122.820 -0.035 0.000 1.933 107 A HA -0.160 4.160 4.320 0.000 0.000 0.218 107 A C 2.032 179.606 177.584 -0.018 0.000 1.175 107 A CA 2.116 54.133 52.037 -0.034 0.000 0.628 107 A CB -0.821 18.155 19.000 -0.040 0.000 0.814 107 A HN 0.745 nan 8.150 nan 0.000 0.444 108 H N 0.050 119.061 119.070 -0.099 0.000 2.326 108 H HA 0.079 4.635 4.556 0.001 0.000 0.301 108 H C 2.177 177.459 175.328 -0.078 0.000 1.081 108 H CA 1.802 57.794 56.048 -0.093 0.000 1.334 108 H CB -0.344 29.354 29.762 -0.107 0.000 1.385 108 H HN 0.365 nan 8.280 nan 0.000 0.504 109 A N 0.643 123.396 122.820 -0.110 0.000 1.978 109 A HA -0.089 4.231 4.320 0.000 0.000 0.220 109 A C 2.382 179.877 177.584 -0.147 0.000 1.170 109 A CA 1.663 53.613 52.037 -0.146 0.000 0.636 109 A CB -1.153 17.806 19.000 -0.067 0.000 0.810 109 A HN 0.589 nan 8.150 nan 0.000 0.448 110 A N -1.759 120.993 122.820 -0.114 0.000 2.259 110 A HA 0.414 4.734 4.320 0.000 0.000 0.208 110 A C 1.774 179.288 177.584 -0.116 0.000 1.201 110 A CA 1.128 53.106 52.037 -0.097 0.000 0.824 110 A CB -1.096 17.862 19.000 -0.070 0.000 0.838 110 A HN 1.906 nan 8.150 nan 0.000 0.485 111 G N -1.163 107.536 108.800 -0.168 0.000 2.155 111 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 111 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 111 G C 0.073 174.903 174.900 -0.117 0.000 0.983 111 G CA 0.508 45.511 45.100 -0.161 0.000 0.676 111 G HN 0.473 nan 8.290 nan 0.000 0.528 112 L N 1.251 122.415 121.223 -0.098 0.000 2.375 112 L HA 0.473 4.813 4.340 0.000 0.000 0.271 112 L C -1.600 175.226 176.870 -0.072 0.000 1.107 112 L CA -2.283 52.503 54.840 -0.089 0.000 0.806 112 L CB 0.871 42.881 42.059 -0.080 0.000 1.146 112 L HN -0.101 nan 8.230 nan 0.000 0.447 113 P HA 0.121 nan 4.420 nan 0.000 0.271 113 P C -1.013 176.213 177.300 -0.122 0.000 1.216 113 P CA -0.130 62.915 63.100 -0.093 0.000 0.771 113 P CB 0.949 32.575 31.700 -0.123 0.000 0.864 114 V N 4.474 124.336 119.914 -0.087 0.000 2.443 114 V HA 0.299 4.420 4.120 0.000 0.000 0.293 114 V C -0.168 175.862 176.094 -0.107 0.000 1.021 114 V CA -0.586 61.648 62.300 -0.110 0.000 0.848 114 V CB 2.191 33.971 31.823 -0.072 0.000 0.998 114 V HN 0.226 nan 8.190 nan 0.000 0.424 115 V N 7.473 127.308 119.914 -0.132 0.000 2.409 115 V HA 0.434 4.554 4.120 0.000 0.000 0.290 115 V C -2.356 173.775 176.094 0.061 0.000 1.017 115 V CA -1.797 60.482 62.300 -0.035 0.000 0.841 115 V CB 2.284 34.092 31.823 -0.025 0.000 1.003 115 V HN 0.688 nan 8.190 nan 0.000 0.426 116 P HA 0.210 nan 4.420 nan 0.000 0.275 116 P C -0.588 176.764 177.300 0.087 0.000 1.227 116 P CA -0.046 63.088 63.100 0.057 0.000 0.781 116 P CB 1.244 32.958 31.700 0.023 0.000 0.906 117 V N 5.662 125.624 119.914 0.081 0.000 2.350 117 V HA 0.241 4.361 4.120 0.000 0.000 0.276 117 V C -1.544 174.567 176.094 0.030 0.000 1.028 117 V CA -1.299 61.033 62.300 0.054 0.000 0.860 117 V CB 0.432 32.267 31.823 0.020 0.000 0.990 117 V HN 0.600 nan 8.190 nan 0.000 0.453 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.114 63.100 0.023 0.000 0.800 118 P CB 0.000 31.714 31.700 0.024 0.000 0.726