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 3obc_1_A DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHXE ELLDILREFR DSRGWLKYHT PKNLAVSISI EVAELLEIFQ DATA SEQUENCE WTRSSDEEFE VLERRKGEVE EEIADVLIYL LFLCDVAEIN PIEAVKRKXE DATA SEQUENCE KNERKYPK 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.566 176.600 -0.057 0.000 0.988 -7 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 -7 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 -6 I N 3.435 123.972 120.570 -0.055 0.000 2.396 -6 I HA 0.349 4.528 4.170 0.014 0.000 0.292 -6 I C 0.426 176.497 176.117 -0.078 0.000 0.999 -6 I CA -0.987 60.310 61.300 -0.006 0.000 1.310 -6 I CB 1.397 39.406 38.000 0.015 0.000 1.404 -6 I HN 0.623 nan 8.210 nan 0.000 0.496 -5 H N 5.004 124.094 119.070 0.033 0.000 2.620 -5 H HA 0.188 4.752 4.556 0.013 0.000 0.313 -5 H C -0.745 174.598 175.328 0.025 0.000 1.075 -5 H CA -0.156 55.900 56.048 0.013 0.000 1.397 -5 H CB 0.904 30.702 29.762 0.061 0.000 1.446 -5 H HN 0.446 nan 8.280 nan 0.000 0.493 -4 H N 4.588 123.606 119.070 -0.087 0.000 2.685 -4 H HA 0.163 4.726 4.556 0.013 0.000 0.307 -4 H C -0.592 174.606 175.328 -0.218 0.000 1.017 -4 H CA -0.502 55.473 56.048 -0.122 0.000 1.237 -4 H CB -0.039 29.657 29.762 -0.110 0.000 1.409 -4 H HN 0.667 nan 8.280 nan 0.000 0.488 -3 H N 4.868 124.043 119.070 0.176 0.000 2.527 -3 H HA 0.200 4.764 4.556 0.013 0.000 0.321 -3 H C 0.020 175.386 175.328 0.064 0.000 1.087 -3 H CA -0.337 55.815 56.048 0.174 0.000 1.337 -3 H CB 1.102 30.960 29.762 0.160 0.000 1.440 -3 H HN 0.640 nan 8.280 nan 0.000 0.490 -2 H N 2.775 121.971 119.070 0.210 0.000 2.504 -2 H HA 0.131 4.695 4.556 0.012 0.000 0.322 -2 H C 0.003 175.333 175.328 0.003 0.000 1.055 -2 H CA -0.359 55.679 56.048 -0.017 0.000 1.231 -2 H CB 1.053 30.639 29.762 -0.294 0.000 1.417 -2 H HN 0.681 nan 8.280 nan 0.000 0.472 -1 H N 4.253 123.270 119.070 -0.089 0.000 2.652 -1 H HA 0.070 4.633 4.556 0.012 0.000 0.233 -1 H C 0.433 175.733 175.328 -0.048 0.000 1.762 -1 H CA -0.628 55.395 56.048 -0.042 0.000 1.285 -1 H CB 0.164 29.923 29.762 -0.006 0.000 1.668 -1 H HN 0.550 nan 8.280 nan 0.000 0.550 3 E N 1.045 121.305 120.200 0.100 0.000 2.106 3 E HA -0.100 4.259 4.350 0.014 0.000 0.192 3 E C 2.050 178.691 176.600 0.069 0.000 0.984 3 E CA 0.968 57.423 56.400 0.092 0.000 0.806 3 E CB 0.150 29.925 29.700 0.126 0.000 0.750 3 E HN -0.020 nan 8.360 nan 0.000 0.458 4 L N 0.874 122.132 121.223 0.059 0.000 2.027 4 L HA -0.164 4.185 4.340 0.014 0.000 0.206 4 L C 2.030 178.893 176.870 -0.012 0.000 1.074 4 L CA 1.347 56.196 54.840 0.015 0.000 0.745 4 L CB -0.288 41.770 42.059 -0.002 0.000 0.898 4 L HN 0.168 nan 8.230 nan 0.000 0.433 5 L N -0.446 120.776 121.223 -0.002 0.000 2.079 5 L HA -0.253 4.096 4.340 0.014 0.000 0.210 5 L C 2.214 179.103 176.870 0.032 0.000 1.081 5 L CA 1.717 56.553 54.840 -0.006 0.000 0.752 5 L CB -1.459 40.612 42.059 0.021 0.000 0.896 5 L HN 0.362 nan 8.230 nan 0.000 0.433 6 D N -0.202 120.227 120.400 0.048 0.000 2.117 6 D HA -0.167 4.481 4.640 0.014 0.000 0.197 6 D C 2.296 178.637 176.300 0.069 0.000 0.987 6 D CA 0.955 54.992 54.000 0.062 0.000 0.829 6 D CB -0.041 40.794 40.800 0.057 0.000 0.961 6 D HN 0.288 nan 8.370 nan 0.000 0.460 7 I N 0.004 120.605 120.570 0.051 0.000 2.163 7 I HA -0.270 3.909 4.170 0.014 0.000 0.243 7 I C 2.117 178.291 176.117 0.096 0.000 1.085 7 I CA 0.649 61.984 61.300 0.058 0.000 1.347 7 I CB -0.122 37.889 38.000 0.018 0.000 1.044 7 I HN -0.005 nan 8.210 nan 0.000 0.408 8 L N 0.325 121.571 121.223 0.037 0.000 2.017 8 L HA -0.191 4.157 4.340 0.014 0.000 0.208 8 L C 2.624 179.716 176.870 0.371 0.000 1.073 8 L CA 1.825 56.700 54.840 0.058 0.000 0.745 8 L CB -0.666 41.167 42.059 -0.376 0.000 0.894 8 L HN 0.078 nan 8.230 nan 0.000 0.432 9 R N -0.974 119.687 120.500 0.268 0.000 2.081 9 R HA -0.177 4.172 4.340 0.014 0.000 0.235 9 R C 2.272 178.693 176.300 0.203 0.000 1.131 9 R CA 1.238 57.503 56.100 0.274 0.000 0.960 9 R CB -0.384 30.019 30.300 0.172 0.000 0.856 9 R HN 0.322 nan 8.270 nan 0.000 0.436 10 E N 0.412 120.708 120.200 0.160 0.000 2.077 10 E HA -0.206 4.152 4.350 0.014 0.000 0.193 10 E C 1.705 178.366 176.600 0.101 0.000 0.989 10 E CA 1.212 57.673 56.400 0.103 0.000 0.800 10 E CB -0.105 29.648 29.700 0.088 0.000 0.746 10 E HN 0.230 nan 8.360 nan 0.000 0.452 11 F N 1.746 121.727 119.950 0.051 0.000 2.102 11 F HA -0.151 4.385 4.527 0.016 0.000 0.298 11 F C 2.704 178.476 175.800 -0.047 0.000 1.105 11 F CA 1.967 59.976 58.000 0.014 0.000 1.239 11 F CB -0.241 38.818 39.000 0.098 0.000 0.991 11 F HN -0.090 nan 8.300 nan 0.000 0.474 12 R N 0.367 121.009 120.500 0.237 0.000 2.080 12 R HA -0.188 4.160 4.340 0.014 0.000 0.236 12 R C 1.840 178.039 176.300 -0.169 0.000 1.137 12 R CA 2.322 58.446 56.100 0.040 0.000 0.943 12 R CB -0.662 29.710 30.300 0.121 0.000 0.846 12 R HN 0.277 nan 8.270 nan 0.000 0.431 13 D N -0.264 120.085 120.400 -0.086 0.000 2.183 13 D HA -0.041 4.607 4.640 0.014 0.000 0.203 13 D C 1.911 178.103 176.300 -0.179 0.000 0.969 13 D CA 1.038 54.974 54.000 -0.106 0.000 0.842 13 D CB -0.102 40.679 40.800 -0.032 0.000 0.957 13 D HN 0.170 nan 8.370 nan 0.000 0.484 14 S N 0.334 115.897 115.700 -0.228 0.000 2.419 14 S HA -0.061 4.417 4.470 0.014 0.000 0.233 14 S C 1.710 176.072 174.600 -0.395 0.000 1.016 14 S CA 0.733 58.776 58.200 -0.263 0.000 0.974 14 S CB 0.132 63.186 63.200 -0.244 0.000 0.786 14 S HN 0.204 nan 8.310 nan 0.000 0.492 15 R N 0.135 120.252 120.500 -0.640 0.000 2.362 15 R HA 0.235 4.583 4.340 0.014 0.000 0.227 15 R C 1.085 176.996 176.300 -0.648 0.000 0.905 15 R CA 0.350 55.903 56.100 -0.911 0.000 1.067 15 R CB 0.331 29.487 30.300 -1.907 0.000 1.078 15 R HN 0.339 nan 8.270 nan 0.000 0.516 16 G N 0.657 109.256 108.800 -0.335 0.000 2.323 16 G HA2 -0.204 3.765 3.960 0.014 0.000 0.292 16 G HA3 -0.204 3.765 3.960 0.014 0.000 0.292 16 G C -0.100 174.892 174.900 0.153 0.000 1.040 16 G CA 0.128 45.178 45.100 -0.085 0.000 0.942 16 G HN 0.375 nan 8.290 nan 0.000 0.506 17 W N -0.822 120.419 121.300 -0.097 0.000 3.220 17 W HA 0.413 5.081 4.660 0.012 0.000 0.328 17 W C 1.842 178.200 176.519 -0.268 0.000 1.205 17 W CA -0.265 57.062 57.345 -0.030 0.000 1.773 17 W CB -0.621 28.795 29.460 -0.073 0.000 1.086 17 W HN 0.371 nan 8.180 nan 0.000 0.622 18 L N 2.440 123.587 121.223 -0.127 0.000 2.079 18 L HA -0.199 4.149 4.340 0.014 0.000 0.210 18 L C 2.442 179.257 176.870 -0.091 0.000 1.081 18 L CA 2.205 56.921 54.840 -0.207 0.000 0.752 18 L CB -0.712 41.293 42.059 -0.091 0.000 0.896 18 L HN 0.037 nan 8.230 nan 0.000 0.433 19 K N -2.206 118.125 120.400 -0.115 0.000 2.281 19 K HA -0.222 4.107 4.320 0.014 0.000 0.203 19 K C 1.609 178.071 176.600 -0.230 0.000 1.046 19 K CA 1.920 58.088 56.287 -0.198 0.000 0.938 19 K CB -0.690 31.626 32.500 -0.306 0.000 0.737 19 K HN 0.374 nan 8.250 nan 0.000 0.458 20 Y N 1.063 121.374 120.300 0.020 0.000 2.517 20 Y HA 0.080 4.638 4.550 0.014 0.000 0.281 20 Y C 0.722 176.717 175.900 0.158 0.000 1.125 20 Y CA 0.212 58.343 58.100 0.052 0.000 1.283 20 Y CB -0.042 38.421 38.460 0.006 0.000 1.042 20 Y HN 0.167 nan 8.280 nan 0.000 0.547 21 H N 1.167 120.296 119.070 0.098 0.000 3.319 21 H HA 0.077 4.638 4.556 0.008 0.000 0.213 21 H C 0.625 175.980 175.328 0.046 0.000 1.782 21 H CA -0.149 55.932 56.048 0.055 0.000 1.339 21 H CB -0.262 29.510 29.762 0.016 0.000 1.651 21 H HN 0.165 nan 8.280 nan 0.000 0.622 22 T N -1.769 112.863 114.554 0.130 0.000 2.868 22 T HA 0.042 4.400 4.350 0.014 0.000 0.292 22 T C -1.557 173.172 174.700 0.049 0.000 1.028 22 T CA -1.846 60.297 62.100 0.072 0.000 1.059 22 T CB 1.631 70.526 68.868 0.046 0.000 0.991 22 T HN 0.060 nan 8.240 nan 0.000 0.531 23 P HA -0.066 nan 4.420 nan 0.000 0.215 23 P C 1.524 178.829 177.300 0.009 0.000 1.157 23 P CA 1.166 64.284 63.100 0.029 0.000 0.868 23 P CB 0.076 31.793 31.700 0.028 0.000 0.788 24 K N -0.781 119.621 120.400 0.003 0.000 2.057 24 K HA -0.134 4.194 4.320 0.014 0.000 0.206 24 K C 1.825 178.406 176.600 -0.030 0.000 1.050 24 K CA 1.334 57.615 56.287 -0.011 0.000 0.935 24 K CB -0.319 32.177 32.500 -0.008 0.000 0.715 24 K HN -0.049 nan 8.250 nan 0.000 0.439 25 N N 0.943 119.628 118.700 -0.025 0.000 2.166 25 N HA -0.140 4.609 4.740 0.014 0.000 0.186 25 N C 1.736 177.174 175.510 -0.120 0.000 1.019 25 N CA 1.050 54.067 53.050 -0.055 0.000 0.856 25 N CB -0.160 38.324 38.487 -0.006 0.000 0.993 25 N HN 0.187 nan 8.380 nan 0.000 0.426 26 L N 0.094 121.259 121.223 -0.096 0.000 2.072 26 L HA -0.002 4.346 4.340 0.014 0.000 0.205 26 L C 2.327 179.139 176.870 -0.096 0.000 1.079 26 L CA 0.920 55.688 54.840 -0.121 0.000 0.752 26 L CB -0.470 41.564 42.059 -0.041 0.000 0.906 26 L HN 0.101 nan 8.230 nan 0.000 0.436 27 A N -0.248 122.540 122.820 -0.052 0.000 1.902 27 A HA -0.151 4.178 4.320 0.014 0.000 0.217 27 A C 2.343 179.885 177.584 -0.071 0.000 1.181 27 A CA 1.713 53.726 52.037 -0.040 0.000 0.623 27 A CB -0.797 18.190 19.000 -0.021 0.000 0.818 27 A HN 0.187 nan 8.150 nan 0.000 0.443 28 V N -0.172 119.686 119.914 -0.094 0.000 2.407 28 V HA -0.207 3.922 4.120 0.014 0.000 0.248 28 V C 2.775 178.765 176.094 -0.173 0.000 1.055 28 V CA 2.281 64.516 62.300 -0.109 0.000 1.049 28 V CB -0.649 31.116 31.823 -0.097 0.000 0.662 28 V HN 0.569 nan 8.190 nan 0.000 0.455 29 S N -0.028 115.495 115.700 -0.295 0.000 2.382 29 S HA -0.093 4.386 4.470 0.014 0.000 0.228 29 S C 1.837 176.227 174.600 -0.349 0.000 1.027 29 S CA 1.556 59.426 58.200 -0.551 0.000 0.991 29 S CB -0.301 62.166 63.200 -1.222 0.000 0.823 29 S HN 0.544 nan 8.310 nan 0.000 0.469 30 I N 0.900 121.376 120.570 -0.156 0.000 2.252 30 I HA -0.147 4.032 4.170 0.014 0.000 0.245 30 I C 2.631 178.739 176.117 -0.013 0.000 1.102 30 I CA 0.974 62.276 61.300 0.004 0.000 1.385 30 I CB -0.474 37.548 38.000 0.038 0.000 1.064 30 I HN 0.257 nan 8.210 nan 0.000 0.414 31 S N 1.101 116.773 115.700 -0.045 0.000 2.370 31 S HA -0.157 4.322 4.470 0.014 0.000 0.226 31 S C 2.082 176.661 174.600 -0.036 0.000 1.033 31 S CA 1.417 59.595 58.200 -0.036 0.000 1.011 31 S CB -0.334 62.839 63.200 -0.044 0.000 0.852 31 S HN 0.310 nan 8.310 nan 0.000 0.457 32 I N 1.442 121.978 120.570 -0.057 0.000 2.179 32 I HA -0.143 4.035 4.170 0.014 0.000 0.242 32 I C 2.631 178.742 176.117 -0.010 0.000 1.088 32 I CA 1.289 62.562 61.300 -0.045 0.000 1.357 32 I CB -0.322 37.632 38.000 -0.077 0.000 1.051 32 I HN 0.278 nan 8.210 nan 0.000 0.409 33 E N 0.405 120.616 120.200 0.018 0.000 2.106 33 E HA -0.130 4.228 4.350 0.014 0.000 0.192 33 E C 2.444 179.069 176.600 0.041 0.000 0.984 33 E CA 1.116 57.553 56.400 0.063 0.000 0.806 33 E CB -0.381 29.408 29.700 0.148 0.000 0.750 33 E HN 0.353 nan 8.360 nan 0.000 0.458 34 V N 1.730 121.660 119.914 0.027 0.000 2.407 34 V HA -0.225 3.903 4.120 0.014 0.000 0.248 34 V C 2.453 178.552 176.094 0.009 0.000 1.055 34 V CA 1.726 64.037 62.300 0.018 0.000 1.049 34 V CB -0.904 30.924 31.823 0.007 0.000 0.662 34 V HN 0.223 nan 8.190 nan 0.000 0.455 35 A N -0.336 122.482 122.820 -0.003 0.000 1.969 35 A HA -0.186 4.143 4.320 0.014 0.000 0.218 35 A C 2.191 179.769 177.584 -0.010 0.000 1.169 35 A CA 1.522 53.550 52.037 -0.014 0.000 0.635 35 A CB -0.369 18.617 19.000 -0.023 0.000 0.810 35 A HN 0.620 nan 8.150 nan 0.000 0.445 36 E N -0.754 119.446 120.200 0.000 0.000 2.150 36 E HA -0.143 4.215 4.350 0.014 0.000 0.193 36 E C 1.889 178.489 176.600 0.001 0.000 0.985 36 E CA 1.024 57.423 56.400 -0.001 0.000 0.814 36 E CB -0.193 29.512 29.700 0.010 0.000 0.752 36 E HN 0.542 nan 8.360 nan 0.000 0.466 37 L N 0.941 122.179 121.223 0.023 0.000 2.027 37 L HA -0.113 4.235 4.340 0.014 0.000 0.206 37 L C 2.056 178.987 176.870 0.103 0.000 1.074 37 L CA 1.409 56.284 54.840 0.057 0.000 0.745 37 L CB -0.291 41.810 42.059 0.068 0.000 0.898 37 L HN 0.102 nan 8.230 nan 0.000 0.433 38 L N -0.424 120.841 121.223 0.070 0.000 2.083 38 L HA -0.188 4.160 4.340 0.014 0.000 0.209 38 L C 2.659 179.549 176.870 0.032 0.000 1.083 38 L CA 1.393 56.279 54.840 0.077 0.000 0.752 38 L CB -0.548 41.510 42.059 -0.001 0.000 0.899 38 L HN 0.450 nan 8.230 nan 0.000 0.433 39 E N 0.777 120.959 120.200 -0.031 0.000 2.160 39 E HA -0.253 4.105 4.350 0.014 0.000 0.195 39 E C 2.142 178.674 176.600 -0.114 0.000 0.991 39 E CA 1.369 57.721 56.400 -0.079 0.000 0.810 39 E CB -0.117 29.548 29.700 -0.058 0.000 0.742 39 E HN 0.556 nan 8.360 nan 0.000 0.466 40 I N -0.320 120.152 120.570 -0.165 0.000 2.264 40 I HA -0.258 3.920 4.170 0.014 0.000 0.248 40 I C 1.410 177.214 176.117 -0.521 0.000 1.111 40 I CA 1.094 62.164 61.300 -0.384 0.000 1.382 40 I CB -0.223 37.440 38.000 -0.562 0.000 1.060 40 I HN 0.015 nan 8.210 nan 0.000 0.418 41 F N -0.051 119.849 119.950 -0.082 0.000 2.664 41 F HA 0.145 4.680 4.527 0.013 0.000 0.303 41 F C 2.104 177.823 175.800 -0.134 0.000 1.092 41 F CA -0.195 57.752 58.000 -0.088 0.000 1.305 41 F CB -0.493 38.446 39.000 -0.102 0.000 1.054 41 F HN 0.000 nan 8.300 nan 0.000 0.565 42 Q N 0.468 120.205 119.800 -0.106 0.000 2.028 42 Q HA -0.267 4.081 4.340 0.014 0.000 0.213 42 Q C 0.865 176.573 176.000 -0.486 0.000 1.017 42 Q CA 2.822 58.382 55.803 -0.404 0.000 0.875 42 Q CB -0.261 28.116 28.738 -0.601 0.000 0.962 42 Q HN 0.615 nan 8.270 nan 0.000 0.413 43 W N 1.163 122.484 121.300 0.035 0.000 3.223 43 W HA 0.187 4.855 4.660 0.014 0.000 0.389 43 W C 0.183 176.724 176.519 0.037 0.000 1.118 43 W CA -0.173 57.189 57.345 0.028 0.000 1.902 43 W CB 0.185 29.654 29.460 0.014 0.000 1.094 43 W HN 0.097 nan 8.180 nan 0.000 0.666 44 T N -1.089 113.577 114.554 0.188 0.000 2.932 44 T HA 0.184 4.543 4.350 0.014 0.000 0.312 44 T C 0.754 175.533 174.700 0.131 0.000 1.071 44 T CA -0.063 62.130 62.100 0.155 0.000 1.128 44 T CB 1.309 70.270 68.868 0.155 0.000 0.984 44 T HN 0.257 nan 8.240 nan 0.000 0.549 45 R N 0.758 121.325 120.500 0.112 0.000 2.565 45 R HA 0.304 4.653 4.340 0.014 0.000 0.347 45 R C -0.139 176.202 176.300 0.069 0.000 1.010 45 R CA -0.192 55.963 56.100 0.092 0.000 1.126 45 R CB 0.692 31.047 30.300 0.092 0.000 1.331 45 R HN 0.906 nan 8.270 nan 0.000 0.552 46 S N -1.723 114.018 115.700 0.068 0.000 2.552 46 S HA 0.084 4.562 4.470 0.014 0.000 0.272 46 S C 0.728 175.369 174.600 0.068 0.000 1.150 46 S CA -0.515 57.722 58.200 0.062 0.000 0.849 46 S CB 1.492 64.731 63.200 0.066 0.000 1.113 46 S HN 0.043 nan 8.310 nan 0.000 0.458 47 S N 1.048 116.791 115.700 0.071 0.000 2.383 47 S HA -0.215 4.263 4.470 0.014 0.000 0.229 47 S C 0.967 175.695 174.600 0.213 0.000 1.030 47 S CA 1.968 60.232 58.200 0.106 0.000 1.002 47 S CB -1.151 62.127 63.200 0.130 0.000 0.829 47 S HN 0.791 nan 8.310 nan 0.000 0.467 48 D N 1.757 122.261 120.400 0.174 0.000 2.104 48 D HA -0.123 4.526 4.640 0.014 0.000 0.194 48 D C 1.966 178.379 176.300 0.188 0.000 0.994 48 D CA 1.568 55.676 54.000 0.180 0.000 0.830 48 D CB -0.381 40.480 40.800 0.101 0.000 0.959 48 D HN 0.686 nan 8.370 nan 0.000 0.452 49 E N 0.487 120.769 120.200 0.137 0.000 2.150 49 E HA -0.210 4.148 4.350 0.014 0.000 0.193 49 E C 1.670 178.359 176.600 0.149 0.000 0.985 49 E CA 0.805 57.281 56.400 0.127 0.000 0.814 49 E CB 0.099 29.862 29.700 0.105 0.000 0.752 49 E HN 0.338 nan 8.360 nan 0.000 0.466 50 E N -0.437 119.839 120.200 0.127 0.000 2.077 50 E HA -0.184 4.174 4.350 0.014 0.000 0.193 50 E C 1.739 178.384 176.600 0.075 0.000 0.989 50 E CA 1.142 57.600 56.400 0.095 0.000 0.800 50 E CB -0.149 29.452 29.700 -0.166 0.000 0.746 50 E HN 0.310 nan 8.360 nan 0.000 0.452 51 F N 1.427 121.441 119.950 0.107 0.000 2.325 51 F HA -0.063 4.472 4.527 0.014 0.000 0.299 51 F C 2.108 177.964 175.800 0.093 0.000 1.090 51 F CA 0.898 58.954 58.000 0.093 0.000 1.392 51 F CB 0.019 39.047 39.000 0.047 0.000 1.053 51 F HN -0.014 nan 8.300 nan 0.000 0.521 52 E N -0.266 120.077 120.200 0.239 0.000 2.107 52 E HA -0.125 4.233 4.350 0.014 0.000 0.191 52 E C 2.371 179.037 176.600 0.110 0.000 0.982 52 E CA 1.269 57.759 56.400 0.150 0.000 0.809 52 E CB -0.290 29.479 29.700 0.115 0.000 0.756 52 E HN 0.207 nan 8.360 nan 0.000 0.459 53 V N 1.714 121.695 119.914 0.111 0.000 2.358 53 V HA -0.220 3.909 4.120 0.014 0.000 0.246 53 V C 2.339 178.435 176.094 0.003 0.000 1.047 53 V CA 1.208 63.523 62.300 0.026 0.000 1.035 53 V CB -0.392 31.422 31.823 -0.015 0.000 0.658 53 V HN 0.206 nan 8.190 nan 0.000 0.452 54 L N 1.544 122.857 121.223 0.149 0.000 2.012 54 L HA -0.173 4.175 4.340 0.014 0.000 0.210 54 L C 2.587 179.516 176.870 0.097 0.000 1.073 54 L CA 2.899 57.839 54.840 0.166 0.000 0.748 54 L CB -1.071 41.119 42.059 0.218 0.000 0.891 54 L HN 0.445 nan 8.230 nan 0.000 0.431 55 E N -0.146 120.122 120.200 0.113 0.000 2.072 55 E HA -0.225 4.133 4.350 0.014 0.000 0.191 55 E C 2.338 178.964 176.600 0.043 0.000 0.985 55 E CA 1.571 58.022 56.400 0.084 0.000 0.801 55 E CB -0.722 29.035 29.700 0.095 0.000 0.750 55 E HN 0.646 nan 8.360 nan 0.000 0.452 56 R N -0.873 119.644 120.500 0.028 0.000 2.115 56 R HA 0.070 4.419 4.340 0.014 0.000 0.230 56 R C 1.613 177.903 176.300 -0.017 0.000 1.111 56 R CA 1.210 57.313 56.100 0.005 0.000 0.976 56 R CB 0.081 30.382 30.300 0.001 0.000 0.870 56 R HN 0.208 nan 8.270 nan 0.000 0.445 57 R N -0.007 120.469 120.500 -0.040 0.000 2.748 57 R HA 0.142 4.490 4.340 0.014 0.000 0.395 57 R C 0.950 177.217 176.300 -0.055 0.000 1.128 57 R CA -0.151 55.908 56.100 -0.068 0.000 1.042 57 R CB 0.588 30.808 30.300 -0.134 0.000 1.392 57 R HN 0.009 nan 8.270 nan 0.000 0.582 58 K N 0.821 121.213 120.400 -0.014 0.000 2.103 58 K HA -0.117 4.212 4.320 0.014 0.000 0.207 58 K C 1.840 178.439 176.600 -0.001 0.000 1.048 58 K CA 1.686 57.978 56.287 0.008 0.000 0.930 58 K CB -0.074 32.442 32.500 0.027 0.000 0.716 58 K HN 0.374 nan 8.250 nan 0.000 0.444 59 G N 0.836 109.631 108.800 -0.009 0.000 2.440 59 G HA2 -0.262 3.706 3.960 0.014 0.000 0.218 59 G HA3 -0.262 3.706 3.960 0.014 0.000 0.218 59 G C 1.123 176.013 174.900 -0.018 0.000 1.154 59 G CA 0.884 45.977 45.100 -0.011 0.000 0.767 59 G HN 0.424 nan 8.290 nan 0.000 0.552 60 E N -0.153 120.028 120.200 -0.032 0.000 2.072 60 E HA -0.060 4.298 4.350 0.014 0.000 0.191 60 E C 2.750 179.330 176.600 -0.034 0.000 0.985 60 E CA 0.838 57.214 56.400 -0.041 0.000 0.801 60 E CB -0.079 29.579 29.700 -0.069 0.000 0.750 60 E HN 0.308 nan 8.360 nan 0.000 0.452 61 V N 1.111 121.006 119.914 -0.031 0.000 2.343 61 V HA -0.263 3.866 4.120 0.014 0.000 0.247 61 V C 2.360 178.467 176.094 0.022 0.000 1.051 61 V CA 2.049 64.358 62.300 0.014 0.000 1.036 61 V CB -0.494 31.367 31.823 0.063 0.000 0.654 61 V HN 0.235 nan 8.190 nan 0.000 0.451 62 E N -0.361 119.846 120.200 0.011 0.000 2.085 62 E HA -0.305 4.054 4.350 0.014 0.000 0.194 62 E C 2.278 178.875 176.600 -0.005 0.000 0.994 62 E CA 1.757 58.159 56.400 0.004 0.000 0.801 62 E CB -0.260 29.440 29.700 -0.000 0.000 0.743 62 E HN 0.850 nan 8.360 nan 0.000 0.453 63 E N -0.565 119.630 120.200 -0.008 0.000 2.077 63 E HA -0.213 4.145 4.350 0.014 0.000 0.193 63 E C 2.140 178.736 176.600 -0.005 0.000 0.989 63 E CA 1.527 57.919 56.400 -0.013 0.000 0.800 63 E CB -0.067 29.626 29.700 -0.012 0.000 0.746 63 E HN 0.271 nan 8.360 nan 0.000 0.452 64 E N 0.491 120.694 120.200 0.005 0.000 2.152 64 E HA -0.114 4.244 4.350 0.014 0.000 0.192 64 E C 2.194 178.808 176.600 0.023 0.000 0.983 64 E CA 0.608 57.020 56.400 0.019 0.000 0.818 64 E CB -0.166 29.548 29.700 0.023 0.000 0.758 64 E HN 0.464 nan 8.360 nan 0.000 0.467 65 I N 1.106 121.687 120.570 0.017 0.000 2.226 65 I HA -0.260 3.919 4.170 0.014 0.000 0.245 65 I C 2.373 178.486 176.117 -0.006 0.000 1.100 65 I CA 1.082 62.389 61.300 0.012 0.000 1.374 65 I CB -0.273 37.734 38.000 0.011 0.000 1.057 65 I HN 0.011 nan 8.210 nan 0.000 0.413 66 A N 0.459 123.267 122.820 -0.020 0.000 1.902 66 A HA -0.248 4.081 4.320 0.014 0.000 0.217 66 A C 1.942 179.485 177.584 -0.067 0.000 1.181 66 A CA 2.104 54.111 52.037 -0.050 0.000 0.623 66 A CB -0.596 18.369 19.000 -0.058 0.000 0.818 66 A HN 0.340 nan 8.150 nan 0.000 0.443 67 D N -0.274 120.104 120.400 -0.036 0.000 2.117 67 D HA -0.103 4.546 4.640 0.014 0.000 0.197 67 D C 2.101 178.432 176.300 0.051 0.000 0.987 67 D CA 1.433 55.421 54.000 -0.021 0.000 0.829 67 D CB -0.512 40.320 40.800 0.054 0.000 0.961 67 D HN 0.209 nan 8.370 nan 0.000 0.460 68 V N 1.010 120.964 119.914 0.068 0.000 2.287 68 V HA -0.222 3.907 4.120 0.014 0.000 0.248 68 V C 2.469 178.598 176.094 0.059 0.000 1.053 68 V CA 1.179 63.533 62.300 0.091 0.000 1.027 68 V CB -0.463 31.392 31.823 0.053 0.000 0.646 68 V HN 0.143 nan 8.190 nan 0.000 0.447 69 L N -0.266 120.956 121.223 -0.001 0.000 2.056 69 L HA -0.106 4.243 4.340 0.014 0.000 0.207 69 L C 2.150 178.970 176.870 -0.084 0.000 1.078 69 L CA 1.708 56.529 54.840 -0.033 0.000 0.749 69 L CB -0.558 41.472 42.059 -0.048 0.000 0.901 69 L HN 0.214 nan 8.230 nan 0.000 0.433 70 I N -1.503 118.972 120.570 -0.158 0.000 2.091 70 I HA -0.404 3.774 4.170 0.014 0.000 0.239 70 I C 2.235 178.207 176.117 -0.242 0.000 1.061 70 I CA 1.761 62.868 61.300 -0.322 0.000 1.317 70 I CB -0.503 37.254 38.000 -0.406 0.000 1.031 70 I HN 0.235 nan 8.210 nan 0.000 0.401 71 Y N 0.129 120.465 120.300 0.061 0.000 2.293 71 Y HA -0.196 4.373 4.550 0.032 0.000 0.291 71 Y C 2.287 178.234 175.900 0.079 0.000 1.137 71 Y CA 1.031 59.216 58.100 0.141 0.000 1.202 71 Y CB -0.567 37.941 38.460 0.080 0.000 0.990 71 Y HN 0.149 nan 8.280 nan 0.000 0.537 72 L N -0.681 120.635 121.223 0.156 0.000 2.046 72 L HA -0.226 4.123 4.340 0.014 0.000 0.208 72 L C 1.977 178.885 176.870 0.063 0.000 1.077 72 L CA 1.439 56.332 54.840 0.089 0.000 0.747 72 L CB -0.338 41.748 42.059 0.045 0.000 0.896 72 L HN 0.214 nan 8.230 nan 0.000 0.432 73 L N -1.611 119.609 121.223 -0.004 0.000 2.109 73 L HA -0.188 4.161 4.340 0.014 0.000 0.207 73 L C 2.419 179.309 176.870 0.033 0.000 1.086 73 L CA 0.787 55.602 54.840 -0.041 0.000 0.760 73 L CB -0.508 41.461 42.059 -0.151 0.000 0.910 73 L HN 0.184 nan 8.230 nan 0.000 0.437 74 F N -0.140 119.850 119.950 0.068 0.000 2.171 74 F HA -0.232 4.293 4.527 -0.003 0.000 0.300 74 F C 2.241 178.093 175.800 0.086 0.000 1.090 74 F CA 1.179 59.241 58.000 0.103 0.000 1.293 74 F CB -0.614 38.423 39.000 0.062 0.000 1.013 74 F HN -0.003 nan 8.300 nan 0.000 0.486 75 L N -0.672 120.697 121.223 0.243 0.000 2.056 75 L HA -0.171 4.177 4.340 0.014 0.000 0.207 75 L C 2.319 179.262 176.870 0.122 0.000 1.078 75 L CA 1.584 56.512 54.840 0.147 0.000 0.749 75 L CB -1.062 41.059 42.059 0.102 0.000 0.901 75 L HN 0.159 nan 8.230 nan 0.000 0.433 76 C N -0.255 119.108 119.300 0.105 0.000 2.413 76 C HA -0.165 4.303 4.460 0.014 0.000 0.277 76 C C 2.483 177.529 174.990 0.093 0.000 1.265 76 C CA 1.064 60.129 59.018 0.078 0.000 1.752 76 C CB -1.038 26.734 27.740 0.052 0.000 1.998 76 C HN 0.652 nan 8.230 nan 0.000 0.489 77 D N 0.439 120.919 120.400 0.133 0.000 2.097 77 D HA -0.103 4.545 4.640 0.014 0.000 0.197 77 D C 2.094 178.478 176.300 0.140 0.000 0.984 77 D CA 1.146 55.234 54.000 0.147 0.000 0.826 77 D CB -0.152 40.779 40.800 0.217 0.000 0.973 77 D HN 0.235 nan 8.370 nan 0.000 0.460 78 V N 0.591 120.602 119.914 0.162 0.000 2.427 78 V HA -0.117 4.011 4.120 0.014 0.000 0.248 78 V C 2.306 178.454 176.094 0.090 0.000 1.051 78 V CA 1.721 64.100 62.300 0.131 0.000 1.048 78 V CB -0.574 31.337 31.823 0.147 0.000 0.666 78 V HN 0.299 nan 8.190 nan 0.000 0.456 79 A N -1.446 121.423 122.820 0.082 0.000 2.218 79 A HA 0.074 4.402 4.320 0.014 0.000 0.209 79 A C 0.940 178.554 177.584 0.051 0.000 1.168 79 A CA 0.279 52.352 52.037 0.059 0.000 0.804 79 A CB -0.288 18.744 19.000 0.053 0.000 0.834 79 A HN 0.611 nan 8.150 nan 0.000 0.482 80 E N -1.002 119.232 120.200 0.057 0.000 2.252 80 E HA -0.184 4.174 4.350 0.014 0.000 0.218 80 E C -0.877 175.746 176.600 0.037 0.000 1.253 80 E CA 0.501 56.929 56.400 0.047 0.000 0.705 80 E CB -1.450 28.274 29.700 0.040 0.000 1.172 80 E HN 0.688 nan 8.360 nan 0.000 0.369 81 I N 1.035 121.628 120.570 0.039 0.000 2.404 81 I HA 0.187 4.365 4.170 0.014 0.000 0.293 81 I C 0.425 176.557 176.117 0.026 0.000 0.992 81 I CA -0.859 60.459 61.300 0.030 0.000 1.149 81 I CB 1.366 39.384 38.000 0.030 0.000 1.315 81 I HN 0.034 nan 8.210 nan 0.000 0.446 82 N N 8.814 127.524 118.700 0.017 0.000 2.415 82 N HA 0.223 4.971 4.740 0.014 0.000 0.246 82 N C -1.736 173.778 175.510 0.007 0.000 1.078 82 N CA -2.114 50.941 53.050 0.010 0.000 0.942 82 N CB 1.375 39.863 38.487 0.002 0.000 1.140 82 N HN 0.304 nan 8.380 nan 0.000 0.501 83 P HA -0.091 nan 4.420 nan 0.000 0.219 83 P C 1.501 178.801 177.300 -0.000 0.000 1.150 83 P CA 0.607 63.710 63.100 0.005 0.000 0.814 83 P CB 0.522 32.224 31.700 0.004 0.000 0.787 84 I N 0.718 121.285 120.570 -0.005 0.000 2.202 84 I HA -0.174 4.004 4.170 0.014 0.000 0.242 84 I C 2.793 178.906 176.117 -0.006 0.000 1.091 84 I CA 1.978 63.274 61.300 -0.007 0.000 1.368 84 I CB -2.139 35.853 38.000 -0.014 0.000 1.058 84 I HN 0.086 nan 8.210 nan 0.000 0.410 85 E N 1.342 121.538 120.200 -0.007 0.000 2.106 85 E HA -0.073 4.285 4.350 0.014 0.000 0.192 85 E C 2.405 179.004 176.600 -0.001 0.000 0.984 85 E CA 1.445 57.842 56.400 -0.005 0.000 0.806 85 E CB -0.755 28.942 29.700 -0.005 0.000 0.750 85 E HN 0.564 nan 8.360 nan 0.000 0.458 86 A N 0.402 123.222 122.820 0.001 0.000 1.877 86 A HA -0.003 4.325 4.320 0.014 0.000 0.216 86 A C 2.733 180.318 177.584 0.001 0.000 1.186 86 A CA 1.836 53.874 52.037 0.003 0.000 0.620 86 A CB -0.606 18.397 19.000 0.006 0.000 0.822 86 A HN 0.453 nan 8.150 nan 0.000 0.443 87 V N 0.158 120.072 119.914 0.000 0.000 2.295 87 V HA -0.290 3.838 4.120 0.014 0.000 0.246 87 V C 2.465 178.559 176.094 -0.001 0.000 1.049 87 V CA 2.423 64.723 62.300 -0.001 0.000 1.024 87 V CB -0.720 31.102 31.823 -0.001 0.000 0.648 87 V HN 0.555 nan 8.190 nan 0.000 0.447 88 K N -0.435 119.965 120.400 -0.002 0.000 2.063 88 K HA -0.182 4.146 4.320 0.014 0.000 0.208 88 K C 2.432 179.032 176.600 -0.001 0.000 1.048 88 K CA 1.440 57.727 56.287 -0.001 0.000 0.928 88 K CB -0.251 32.248 32.500 -0.002 0.000 0.713 88 K HN 0.333 nan 8.250 nan 0.000 0.442 89 R N 1.192 121.692 120.500 -0.001 0.000 2.066 89 R HA -0.070 4.278 4.340 0.014 0.000 0.232 89 R C 1.242 177.542 176.300 -0.000 0.000 1.131 89 R CA 0.959 57.059 56.100 -0.000 0.000 0.955 89 R CB -0.098 30.202 30.300 0.000 0.000 0.851 89 R HN -0.055 nan 8.270 nan 0.000 0.432 93 K N 1.164 121.564 120.400 -0.001 0.000 2.057 93 K HA -0.069 4.260 4.320 0.014 0.000 0.206 93 K C 1.551 178.150 176.600 -0.001 0.000 1.050 93 K CA 1.674 57.960 56.287 -0.001 0.000 0.935 93 K CB 0.055 32.554 32.500 -0.001 0.000 0.715 93 K HN -0.032 nan 8.250 nan 0.000 0.439 94 N N 0.769 119.468 118.700 -0.002 0.000 2.166 94 N HA -0.140 4.608 4.740 0.014 0.000 0.186 94 N C 1.751 177.260 175.510 -0.002 0.000 1.019 94 N CA 1.089 54.138 53.050 -0.002 0.000 0.856 94 N CB -0.255 38.230 38.487 -0.003 0.000 0.993 94 N HN 0.200 nan 8.380 nan 0.000 0.426 95 E N 0.495 120.695 120.200 -0.001 0.000 2.110 95 E HA -0.049 4.310 4.350 0.014 0.000 0.193 95 E C 2.104 178.704 176.600 -0.001 0.000 0.988 95 E CA 0.829 57.229 56.400 -0.001 0.000 0.804 95 E CB -0.107 29.593 29.700 -0.001 0.000 0.745 95 E HN 0.511 nan 8.360 nan 0.000 0.458 96 R N -0.291 120.209 120.500 -0.001 0.000 2.119 96 R HA 0.032 4.380 4.340 0.014 0.000 0.222 96 R C 2.811 179.110 176.300 -0.001 0.000 1.088 96 R CA 1.488 57.587 56.100 -0.001 0.000 0.984 96 R CB -0.243 30.057 30.300 -0.001 0.000 0.884 96 R HN 0.285 nan 8.270 nan 0.000 0.447 97 K N 0.176 120.575 120.400 -0.001 0.000 2.116 97 K HA -0.011 4.318 4.320 0.014 0.000 0.203 97 K C 0.760 177.359 176.600 -0.002 0.000 1.052 97 K CA 0.959 57.245 56.287 -0.002 0.000 0.952 97 K CB -0.271 32.228 32.500 -0.002 0.000 0.729 97 K HN 0.197 nan 8.250 nan 0.000 0.446 98 Y N 1.181 121.480 120.300 -0.002 0.000 2.915 98 Y HA 0.377 4.935 4.550 0.014 0.000 0.350 98 Y C -2.499 173.400 175.900 -0.001 0.000 1.061 98 Y CA -3.502 54.597 58.100 -0.002 0.000 1.179 98 Y CB -0.216 38.242 38.460 -0.002 0.000 1.180 98 Y HN 0.269 nan 8.280 nan 0.000 0.605 99 P HA 0.232 nan 4.420 nan 0.000 0.272 99 P C 0.083 177.382 177.300 -0.001 0.000 1.230 99 P CA -0.507 62.593 63.100 -0.001 0.000 0.788 99 P CB 1.219 32.919 31.700 -0.001 0.000 0.949 100 K N 0.000 120.400 120.400 -0.001 0.000 2.780 100 K HA 0.000 4.328 4.320 0.014 0.000 0.191 100 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 100 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543