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 1x3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE cGDKKYTKEE VAKHNTQNDL WIIYDGEVHD MTSFYKEHPG GKVILNKAGQ DATA SEQUENCE DATSVLKTLA PHVKAADVVM KKLKQTcIGK VK 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.038 174.090 -0.086 0.000 1.270 1 c CA 0.000 56.269 56.329 -0.100 0.000 1.963 1 c CB 0.000 42.450 42.510 -0.100 0.000 2.134 2 G N 0.977 109.714 108.800 -0.105 0.000 2.716 2 G HA2 0.327 4.284 3.960 -0.005 0.000 0.251 2 G HA3 0.327 4.284 3.960 -0.005 0.000 0.251 2 G C 0.423 175.283 174.900 -0.067 0.000 1.224 2 G CA 0.152 45.203 45.100 -0.080 0.000 0.891 2 G HN 0.819 nan 8.290 nan 0.000 0.561 3 D N -0.372 119.991 120.400 -0.061 0.000 2.183 3 D HA -0.011 4.626 4.640 -0.005 0.000 0.203 3 D C 1.133 177.378 176.300 -0.093 0.000 0.969 3 D CA 0.704 54.665 54.000 -0.064 0.000 0.842 3 D CB 0.090 40.857 40.800 -0.055 0.000 0.957 3 D HN 0.109 nan 8.370 nan 0.000 0.484 4 K N 1.453 121.780 120.400 -0.123 0.000 2.440 4 K HA 0.097 4.414 4.320 -0.005 0.000 0.270 4 K C 0.338 176.771 176.600 -0.279 0.000 0.980 4 K CA 0.477 56.607 56.287 -0.262 0.000 0.953 4 K CB 0.661 32.930 32.500 -0.386 0.000 0.925 4 K HN 0.032 nan 8.250 nan 0.000 0.497 5 K N 2.096 122.260 120.400 -0.393 0.000 2.324 5 K HA 0.385 4.702 4.320 -0.005 0.000 0.253 5 K C -1.126 175.263 176.600 -0.351 0.000 0.932 5 K CA -0.599 55.552 56.287 -0.226 0.000 0.799 5 K CB 1.371 33.801 32.500 -0.117 0.000 1.154 5 K HN 0.356 nan 8.250 nan 0.000 0.425 6 Y N -0.272 120.063 120.300 0.058 0.000 2.553 6 Y HA 0.244 4.794 4.550 -0.001 0.000 0.347 6 Y C 0.566 176.520 175.900 0.089 0.000 1.019 6 Y CA -1.008 57.154 58.100 0.105 0.000 1.032 6 Y CB 2.129 40.701 38.460 0.188 0.000 1.284 6 Y HN 0.593 nan 8.280 nan 0.000 0.466 7 T N -2.116 112.593 114.554 0.259 0.000 2.874 7 T HA 0.217 4.563 4.350 -0.005 0.000 0.281 7 T C 0.921 175.724 174.700 0.172 0.000 0.994 7 T CA -0.780 61.417 62.100 0.162 0.000 1.015 7 T CB 1.236 70.172 68.868 0.115 0.000 1.028 7 T HN 0.849 nan 8.240 nan 0.000 0.523 8 K N 0.478 120.951 120.400 0.121 0.000 2.209 8 K HA -0.134 4.183 4.320 -0.005 0.000 0.204 8 K C 1.403 178.059 176.600 0.094 0.000 1.048 8 K CA 1.342 57.695 56.287 0.110 0.000 0.940 8 K CB -0.188 32.359 32.500 0.079 0.000 0.729 8 K HN 0.572 nan 8.250 nan 0.000 0.451 9 E N 1.621 121.869 120.200 0.080 0.000 2.150 9 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 9 E C 1.730 178.361 176.600 0.053 0.000 0.985 9 E CA 1.343 57.775 56.400 0.052 0.000 0.814 9 E CB 0.016 29.740 29.700 0.041 0.000 0.752 9 E HN 0.490 nan 8.360 nan 0.000 0.466 10 E N 0.038 120.302 120.200 0.108 0.000 2.072 10 E HA -0.113 4.233 4.350 -0.005 0.000 0.191 10 E C 2.052 178.717 176.600 0.108 0.000 0.985 10 E CA 1.123 57.601 56.400 0.129 0.000 0.801 10 E CB 0.012 29.885 29.700 0.288 0.000 0.750 10 E HN 0.069 nan 8.360 nan 0.000 0.452 11 V N 1.653 121.667 119.914 0.167 0.000 2.407 11 V HA -0.266 3.850 4.120 -0.005 0.000 0.248 11 V C 2.383 178.547 176.094 0.117 0.000 1.055 11 V CA 1.712 64.140 62.300 0.214 0.000 1.049 11 V CB -0.779 31.184 31.823 0.233 0.000 0.662 11 V HN 0.306 nan 8.190 nan 0.000 0.455 12 A N -0.144 122.705 122.820 0.048 0.000 1.986 12 A HA -0.273 4.043 4.320 -0.005 0.000 0.220 12 A C 2.260 179.780 177.584 -0.106 0.000 1.171 12 A CA 1.989 54.021 52.037 -0.009 0.000 0.640 12 A CB -0.469 18.527 19.000 -0.006 0.000 0.811 12 A HN 0.583 nan 8.150 nan 0.000 0.451 13 K N -0.589 119.678 120.400 -0.222 0.000 2.283 13 K HA -0.080 4.237 4.320 -0.005 0.000 0.202 13 K C -0.016 176.240 176.600 -0.574 0.000 1.048 13 K CA 0.753 56.800 56.287 -0.401 0.000 0.948 13 K CB -0.150 32.044 32.500 -0.511 0.000 0.742 13 K HN 0.641 nan 8.250 nan 0.000 0.458 14 H N 1.516 120.346 119.070 -0.399 0.000 2.745 14 H HA 0.063 4.616 4.556 -0.005 0.000 0.235 14 H C 0.007 175.203 175.328 -0.221 0.000 1.815 14 H CA 0.171 55.935 56.048 -0.474 0.000 1.321 14 H CB -0.756 28.374 29.762 -1.052 0.000 1.716 14 H HN 0.420 nan 8.280 nan 0.000 0.546 15 N N 0.002 118.629 118.700 -0.122 0.000 2.338 15 N HA 0.007 4.744 4.740 -0.005 0.000 0.251 15 N C -0.187 175.280 175.510 -0.072 0.000 1.199 15 N CA -0.341 52.671 53.050 -0.064 0.000 0.879 15 N CB 0.771 39.219 38.487 -0.065 0.000 1.159 15 N HN 0.177 nan 8.380 nan 0.000 0.514 16 T N -3.404 111.095 114.554 -0.091 0.000 2.907 16 T HA 0.122 4.469 4.350 -0.005 0.000 0.290 16 T C 1.125 175.717 174.700 -0.179 0.000 1.066 16 T CA -0.769 61.257 62.100 -0.124 0.000 1.012 16 T CB 1.907 70.703 68.868 -0.121 0.000 1.184 16 T HN 0.191 nan 8.240 nan 0.000 0.522 17 Q N 1.037 120.642 119.800 -0.325 0.000 2.226 17 Q HA -0.118 4.219 4.340 -0.005 0.000 0.204 17 Q C 1.127 176.921 176.000 -0.344 0.000 0.975 17 Q CA 1.772 57.194 55.803 -0.636 0.000 0.866 17 Q CB -0.686 27.356 28.738 -1.159 0.000 0.915 17 Q HN 0.781 nan 8.270 nan 0.000 0.440 18 N N 0.249 118.843 118.700 -0.177 0.000 2.280 18 N HA 0.019 4.756 4.740 -0.005 0.000 0.192 18 N C -0.844 174.665 175.510 -0.002 0.000 1.109 18 N CA 0.168 53.182 53.050 -0.061 0.000 0.855 18 N CB 0.573 39.031 38.487 -0.047 0.000 0.974 18 N HN 0.135 nan 8.380 nan 0.000 0.482 19 D N 0.995 121.390 120.400 -0.009 0.000 2.826 19 D HA 0.128 4.765 4.640 -0.005 0.000 0.239 19 D C -1.603 174.725 176.300 0.048 0.000 1.329 19 D CA -0.168 53.857 54.000 0.042 0.000 0.854 19 D CB 0.123 40.904 40.800 -0.031 0.000 1.494 19 D HN -0.032 nan 8.370 nan 0.000 0.540 20 L N 2.673 123.995 121.223 0.166 0.000 2.318 20 L HA 0.578 4.915 4.340 -0.005 0.000 0.277 20 L C -1.213 175.916 176.870 0.431 0.000 1.008 20 L CA -0.598 54.363 54.840 0.202 0.000 0.846 20 L CB 0.441 42.578 42.059 0.129 0.000 1.220 20 L HN 0.124 nan 8.230 nan 0.000 0.423 21 W N 5.759 127.079 121.300 0.034 0.000 2.706 21 W HA 0.627 5.283 4.660 -0.007 0.000 0.346 21 W C -0.245 176.288 176.519 0.023 0.000 1.071 21 W CA -1.155 56.180 57.345 -0.016 0.000 1.206 21 W CB 1.659 31.035 29.460 -0.139 0.000 1.413 21 W HN 0.265 nan 8.180 nan 0.000 0.542 22 I N -0.399 120.323 120.570 0.253 0.000 3.074 22 I HA 0.674 4.840 4.170 -0.005 0.000 0.310 22 I C -1.168 175.061 176.117 0.186 0.000 1.153 22 I CA -1.595 59.813 61.300 0.179 0.000 0.993 22 I CB 1.830 39.898 38.000 0.114 0.000 1.237 22 I HN 0.249 nan 8.210 nan 0.000 0.443 23 I N 2.755 123.424 120.570 0.166 0.000 2.441 23 I HA 0.426 4.593 4.170 -0.005 0.000 0.295 23 I C -1.618 174.614 176.117 0.191 0.000 0.994 23 I CA -0.764 60.644 61.300 0.180 0.000 1.144 23 I CB 1.869 39.945 38.000 0.128 0.000 1.314 23 I HN 0.646 nan 8.210 nan 0.000 0.445 24 Y N 5.876 126.224 120.300 0.080 0.000 2.322 24 Y HA 0.233 4.779 4.550 -0.006 0.000 0.324 24 Y C 0.017 175.944 175.900 0.044 0.000 1.027 24 Y CA -0.963 57.135 58.100 -0.003 0.000 1.179 24 Y CB 0.895 39.249 38.460 -0.178 0.000 1.136 24 Y HN 0.689 nan 8.280 nan 0.000 0.449 25 D N 4.836 124.933 120.400 -0.505 0.000 2.686 25 D HA -0.187 4.450 4.640 -0.005 0.000 0.235 25 D C 1.098 177.330 176.300 -0.114 0.000 1.160 25 D CA 2.269 56.043 54.000 -0.377 0.000 0.645 25 D CB -1.114 39.350 40.800 -0.560 0.000 1.039 25 D HN 1.465 nan 8.370 nan 0.000 0.423 26 G N -0.257 108.519 108.800 -0.040 0.000 2.162 26 G HA2 -0.327 3.629 3.960 -0.005 0.000 0.260 26 G HA3 -0.327 3.629 3.960 -0.005 0.000 0.260 26 G C 0.083 175.017 174.900 0.057 0.000 0.976 26 G CA 0.625 45.734 45.100 0.015 0.000 0.655 26 G HN 0.596 nan 8.290 nan 0.000 0.533 27 E N -0.512 119.755 120.200 0.111 0.000 2.202 27 E HA 0.579 4.925 4.350 -0.005 0.000 0.272 27 E C -0.326 176.361 176.600 0.146 0.000 0.951 27 E CA -0.989 55.482 56.400 0.118 0.000 0.813 27 E CB 2.602 32.437 29.700 0.225 0.000 1.151 27 E HN 0.079 nan 8.360 nan 0.000 0.398 28 V N 3.373 123.270 119.914 -0.028 0.000 2.394 28 V HA 0.189 4.306 4.120 -0.005 0.000 0.282 28 V C -0.296 175.595 176.094 -0.337 0.000 1.031 28 V CA -0.509 61.743 62.300 -0.080 0.000 0.881 28 V CB 0.650 32.401 31.823 -0.119 0.000 0.982 28 V HN 0.617 nan 8.190 nan 0.000 0.451 29 H N 2.633 121.579 119.070 -0.207 0.000 2.529 29 H HA 0.306 4.860 4.556 -0.003 0.000 0.348 29 H C -1.087 174.028 175.328 -0.355 0.000 1.079 29 H CA -0.718 55.177 56.048 -0.255 0.000 1.198 29 H CB 2.485 32.162 29.762 -0.141 0.000 1.521 29 H HN 0.605 nan 8.280 nan 0.000 0.514 30 D N 4.054 124.223 120.400 -0.385 0.000 2.380 30 D HA 0.060 4.697 4.640 -0.005 0.000 0.230 30 D C 0.563 176.850 176.300 -0.022 0.000 1.154 30 D CA -0.409 53.371 54.000 -0.366 0.000 0.859 30 D CB 0.791 41.298 40.800 -0.489 0.000 1.045 30 D HN 0.358 nan 8.370 nan 0.000 0.495 31 M N 2.655 122.330 119.600 0.125 0.000 2.419 31 M HA 0.049 4.526 4.480 -0.005 0.000 0.252 31 M C 1.508 177.970 176.300 0.270 0.000 1.143 31 M CA -0.003 55.422 55.300 0.208 0.000 0.985 31 M CB -0.747 31.998 32.600 0.242 0.000 1.489 31 M HN 0.219 nan 8.290 nan 0.000 0.484 32 T N 0.578 115.269 114.554 0.229 0.000 2.665 32 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 32 T C 2.018 176.847 174.700 0.216 0.000 1.035 32 T CA 2.366 64.591 62.100 0.208 0.000 1.151 32 T CB -0.148 68.831 68.868 0.184 0.000 0.862 32 T HN 0.468 nan 8.240 nan 0.000 0.438 33 S N 0.154 115.970 115.700 0.194 0.000 2.423 33 S HA -0.028 4.439 4.470 -0.005 0.000 0.231 33 S C 1.595 176.332 174.600 0.228 0.000 1.014 33 S CA 0.482 58.789 58.200 0.178 0.000 0.965 33 S CB -0.490 62.792 63.200 0.137 0.000 0.785 33 S HN 0.474 nan 8.310 nan 0.000 0.495 34 F N 1.038 121.050 119.950 0.104 0.000 2.615 34 F HA 0.147 4.671 4.527 -0.005 0.000 0.297 34 F C 1.599 177.475 175.800 0.126 0.000 1.124 34 F CA 0.215 58.272 58.000 0.094 0.000 1.451 34 F CB -0.648 38.396 39.000 0.073 0.000 1.103 34 F HN 0.346 nan 8.300 nan 0.000 0.569 35 Y N 1.797 122.093 120.300 -0.006 0.000 2.040 35 Y HA -0.352 4.195 4.550 -0.006 0.000 0.275 35 Y C 2.300 178.116 175.900 -0.139 0.000 1.171 35 Y CA 2.586 60.637 58.100 -0.081 0.000 1.123 35 Y CB -0.696 37.767 38.460 0.004 0.000 0.963 35 Y HN 0.024 nan 8.280 nan 0.000 0.493 36 K N -0.032 120.216 120.400 -0.254 0.000 2.074 36 K HA -0.221 4.096 4.320 -0.005 0.000 0.209 36 K C 1.553 177.949 176.600 -0.340 0.000 1.048 36 K CA 1.961 58.060 56.287 -0.313 0.000 0.926 36 K CB -0.326 32.137 32.500 -0.063 0.000 0.713 36 K HN 0.694 nan 8.250 nan 0.000 0.444 37 E N 0.525 120.525 120.200 -0.334 0.000 2.419 37 E HA -0.037 4.310 4.350 -0.005 0.000 0.190 37 E C -0.057 176.220 176.600 -0.537 0.000 1.040 37 E CA -0.199 56.003 56.400 -0.329 0.000 0.900 37 E CB -0.137 29.460 29.700 -0.171 0.000 1.054 37 E HN 0.277 nan 8.360 nan 0.000 0.462 38 H N 2.478 121.050 119.070 -0.831 0.000 3.017 38 H HA 0.149 4.702 4.556 -0.005 0.000 0.276 38 H C -2.185 172.943 175.328 -0.333 0.000 1.062 38 H CA -1.834 53.721 56.048 -0.823 0.000 1.486 38 H CB 0.625 29.987 29.762 -0.666 0.000 1.507 38 H HN -0.027 nan 8.280 nan 0.000 0.508 39 P HA 0.020 nan 4.420 nan 0.000 0.265 39 P C 0.825 177.766 177.300 -0.598 0.000 1.193 39 P CA 1.561 64.393 63.100 -0.447 0.000 0.765 39 P CB 0.654 32.207 31.700 -0.245 0.000 0.823 40 G N 1.392 110.014 108.800 -0.297 0.000 2.308 40 G HA2 0.071 4.028 3.960 -0.005 0.000 0.221 40 G HA3 0.071 4.028 3.960 -0.005 0.000 0.221 40 G C 0.522 175.376 174.900 -0.076 0.000 1.032 40 G CA 0.064 45.063 45.100 -0.168 0.000 0.623 40 G HN 1.081 nan 8.290 nan 0.000 0.506 41 G N -0.301 108.453 108.800 -0.076 0.000 2.447 41 G HA2 0.157 4.114 3.960 -0.005 0.000 0.220 41 G HA3 0.157 4.114 3.960 -0.005 0.000 0.220 41 G C 0.517 175.466 174.900 0.082 0.000 1.261 41 G CA 0.866 45.952 45.100 -0.022 0.000 1.000 41 G HN 1.196 nan 8.290 nan 0.000 0.515 42 K N 0.054 120.466 120.400 0.019 0.000 2.362 42 K HA -0.088 4.229 4.320 -0.005 0.000 0.202 42 K C 2.602 179.301 176.600 0.166 0.000 1.045 42 K CA 2.663 59.036 56.287 0.142 0.000 0.936 42 K CB -0.459 32.144 32.500 0.170 0.000 0.747 42 K HN 1.256 nan 8.250 nan 0.000 0.467 43 V N -0.592 119.397 119.914 0.125 0.000 2.828 43 V HA -0.220 3.897 4.120 -0.005 0.000 0.260 43 V C 1.993 178.139 176.094 0.087 0.000 1.101 43 V CA 1.705 64.067 62.300 0.105 0.000 1.123 43 V CB -0.898 30.985 31.823 0.100 0.000 0.704 43 V HN 0.406 nan 8.190 nan 0.000 0.493 44 I N -0.177 120.417 120.570 0.041 0.000 2.423 44 I HA -0.218 3.949 4.170 -0.005 0.000 0.254 44 I C 2.184 178.318 176.117 0.028 0.000 1.151 44 I CA 1.616 62.855 61.300 -0.101 0.000 1.421 44 I CB 0.010 37.750 38.000 -0.434 0.000 1.079 44 I HN 0.314 nan 8.210 nan 0.000 0.431 45 L N 0.780 122.058 121.223 0.091 0.000 2.353 45 L HA -0.181 4.155 4.340 -0.005 0.000 0.220 45 L C 1.944 178.842 176.870 0.046 0.000 1.133 45 L CA 0.518 55.399 54.840 0.067 0.000 0.798 45 L CB -0.958 41.138 42.059 0.063 0.000 0.922 45 L HN 0.336 nan 8.230 nan 0.000 0.445 46 N N 0.276 119.006 118.700 0.051 0.000 2.272 46 N HA -0.147 4.589 4.740 -0.005 0.000 0.185 46 N C 1.341 176.878 175.510 0.044 0.000 1.014 46 N CA 1.146 54.223 53.050 0.044 0.000 0.870 46 N CB -0.003 38.514 38.487 0.049 0.000 0.975 46 N HN 0.225 nan 8.380 nan 0.000 0.433 47 K N 0.318 120.749 120.400 0.051 0.000 2.414 47 K HA 0.279 4.596 4.320 -0.005 0.000 0.204 47 K C -0.318 176.320 176.600 0.062 0.000 1.026 47 K CA -0.304 56.018 56.287 0.057 0.000 1.108 47 K CB 0.551 33.092 32.500 0.068 0.000 0.855 47 K HN 0.007 nan 8.250 nan 0.000 0.517 48 A N 0.438 123.289 122.820 0.053 0.000 2.524 48 A HA 0.394 4.711 4.320 -0.005 0.000 0.250 48 A C 1.240 178.857 177.584 0.054 0.000 1.078 48 A CA 1.094 53.165 52.037 0.057 0.000 0.761 48 A CB -0.410 18.605 19.000 0.024 0.000 1.012 48 A HN 0.549 nan 8.150 nan 0.000 0.500 49 G N 1.696 110.550 108.800 0.091 0.000 2.159 49 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.256 49 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.256 49 G C 0.116 175.067 174.900 0.084 0.000 0.977 49 G CA 0.806 45.957 45.100 0.084 0.000 0.652 49 G HN 0.983 nan 8.290 nan 0.000 0.531 50 Q N -0.694 119.158 119.800 0.087 0.000 2.572 50 Q HA 0.507 4.844 4.340 -0.005 0.000 0.284 50 Q C -1.141 174.911 176.000 0.088 0.000 1.091 50 Q CA -1.028 54.821 55.803 0.076 0.000 0.840 50 Q CB 1.188 29.961 28.738 0.058 0.000 1.433 50 Q HN 0.125 nan 8.270 nan 0.000 0.471 51 D N 0.227 120.671 120.400 0.073 0.000 2.336 51 D HA 0.256 4.893 4.640 -0.005 0.000 0.249 51 D C -0.697 175.648 176.300 0.074 0.000 1.213 51 D CA 0.059 54.102 54.000 0.072 0.000 0.870 51 D CB 1.258 42.087 40.800 0.049 0.000 1.076 51 D HN 0.641 nan 8.370 nan 0.000 0.483 52 A N 3.284 126.161 122.820 0.095 0.000 2.500 52 A HA 0.116 4.432 4.320 -0.005 0.000 0.267 52 A C 1.740 179.410 177.584 0.144 0.000 1.290 52 A CA -0.210 51.890 52.037 0.105 0.000 0.928 52 A CB 0.047 19.099 19.000 0.088 0.000 1.066 52 A HN 0.560 nan 8.150 nan 0.000 0.516 53 T N -0.208 114.414 114.554 0.113 0.000 2.652 53 T HA -0.190 4.157 4.350 -0.005 0.000 0.267 53 T C 2.239 176.998 174.700 0.099 0.000 1.039 53 T CA 2.095 64.239 62.100 0.072 0.000 1.153 53 T CB -0.245 68.538 68.868 -0.142 0.000 0.863 53 T HN 0.528 nan 8.240 nan 0.000 0.428 54 S N 0.169 115.908 115.700 0.065 0.000 2.353 54 S HA -0.112 4.355 4.470 -0.005 0.000 0.222 54 S C 2.186 176.853 174.600 0.112 0.000 1.035 54 S CA 1.368 59.610 58.200 0.071 0.000 1.025 54 S CB -0.666 62.564 63.200 0.050 0.000 0.902 54 S HN 0.280 nan 8.310 nan 0.000 0.440 55 V N 1.431 121.425 119.914 0.133 0.000 2.490 55 V HA -0.024 4.093 4.120 -0.005 0.000 0.250 55 V C 2.087 178.375 176.094 0.324 0.000 1.061 55 V CA 1.699 64.113 62.300 0.191 0.000 1.064 55 V CB -0.395 31.541 31.823 0.188 0.000 0.670 55 V HN 0.559 nan 8.190 nan 0.000 0.461 56 L N -0.804 120.546 121.223 0.211 0.000 2.217 56 L HA -0.060 4.277 4.340 -0.005 0.000 0.211 56 L C 2.424 179.380 176.870 0.143 0.000 1.107 56 L CA 1.361 56.244 54.840 0.071 0.000 0.783 56 L CB -0.304 41.722 42.059 -0.055 0.000 0.919 56 L HN 0.257 nan 8.230 nan 0.000 0.442 57 K N -1.242 119.266 120.400 0.180 0.000 2.352 57 K HA 0.022 4.339 4.320 -0.005 0.000 0.194 57 K C 1.816 178.485 176.600 0.116 0.000 1.038 57 K CA 1.186 57.559 56.287 0.144 0.000 1.023 57 K CB 0.383 32.958 32.500 0.126 0.000 0.840 57 K HN 0.347 nan 8.250 nan 0.000 0.519 58 T N -1.649 112.979 114.554 0.124 0.000 2.999 58 T HA 0.131 4.478 4.350 -0.005 0.000 0.247 58 T C 0.562 175.305 174.700 0.073 0.000 1.012 58 T CA -0.416 61.736 62.100 0.086 0.000 1.048 58 T CB -0.072 68.835 68.868 0.065 0.000 1.020 58 T HN -0.096 nan 8.240 nan 0.000 0.478 59 L N 2.790 124.066 121.223 0.089 0.000 2.559 59 L HA 0.518 4.855 4.340 -0.005 0.000 0.274 59 L C 1.733 178.592 176.870 -0.019 0.000 1.205 59 L CA 0.184 55.018 54.840 -0.011 0.000 0.907 59 L CB 0.073 42.035 42.059 -0.161 0.000 1.153 59 L HN 0.351 nan 8.230 nan 0.000 0.490 60 A N 6.548 129.351 122.820 -0.029 0.000 1.896 60 A HA -0.185 4.131 4.320 -0.005 0.000 0.220 60 A C -0.461 177.114 177.584 -0.015 0.000 1.206 60 A CA 2.201 54.230 52.037 -0.014 0.000 0.647 60 A CB -2.045 16.943 19.000 -0.019 0.000 0.828 60 A HN 0.846 nan 8.150 nan 0.000 0.455 61 P HA -0.147 nan 4.420 nan 0.000 0.216 61 P C 0.958 178.291 177.300 0.054 0.000 1.150 61 P CA 1.647 64.720 63.100 -0.044 0.000 0.837 61 P CB -0.264 31.365 31.700 -0.120 0.000 0.786 62 H N -1.609 117.479 119.070 0.030 0.000 2.389 62 H HA -0.049 4.504 4.556 -0.005 0.000 0.299 62 H C 1.798 177.134 175.328 0.015 0.000 1.081 62 H CA 0.474 56.538 56.048 0.028 0.000 1.345 62 H CB -0.289 29.498 29.762 0.041 0.000 1.393 62 H HN -0.095 nan 8.280 nan 0.000 0.520 63 V N 0.942 120.941 119.914 0.141 0.000 2.358 63 V HA -0.197 3.920 4.120 -0.005 0.000 0.246 63 V C 1.840 177.966 176.094 0.053 0.000 1.047 63 V CA 1.580 63.929 62.300 0.080 0.000 1.035 63 V CB -0.206 31.652 31.823 0.058 0.000 0.658 63 V HN 0.222 nan 8.190 nan 0.000 0.452 64 K N 0.381 120.808 120.400 0.045 0.000 2.555 64 K HA 0.150 4.467 4.320 -0.005 0.000 0.193 64 K C 1.112 177.730 176.600 0.030 0.000 1.032 64 K CA 0.825 57.130 56.287 0.029 0.000 1.004 64 K CB -0.148 32.363 32.500 0.018 0.000 0.804 64 K HN 0.487 nan 8.250 nan 0.000 0.496 65 A N -1.037 121.810 122.820 0.046 0.000 2.605 65 A HA 0.533 4.850 4.320 -0.005 0.000 0.292 65 A C 1.506 179.101 177.584 0.017 0.000 1.055 65 A CA 0.358 52.417 52.037 0.036 0.000 0.969 65 A CB -0.007 19.028 19.000 0.059 0.000 1.236 65 A HN 0.097 nan 8.150 nan 0.000 0.534 66 A N 0.806 123.636 122.820 0.017 0.000 1.915 66 A HA -0.269 4.048 4.320 -0.005 0.000 0.220 66 A C 1.669 179.233 177.584 -0.033 0.000 1.198 66 A CA 2.394 54.428 52.037 -0.005 0.000 0.647 66 A CB -0.459 18.547 19.000 0.010 0.000 0.825 66 A HN 0.441 nan 8.150 nan 0.000 0.456 67 D N -0.703 119.684 120.400 -0.022 0.000 2.144 67 D HA -0.069 4.567 4.640 -0.005 0.000 0.200 67 D C 2.040 178.312 176.300 -0.047 0.000 0.978 67 D CA 1.362 55.343 54.000 -0.031 0.000 0.833 67 D CB -0.414 40.376 40.800 -0.017 0.000 0.961 67 D HN 0.253 nan 8.370 nan 0.000 0.470 68 V N 0.434 120.325 119.914 -0.038 0.000 2.379 68 V HA -0.166 3.951 4.120 -0.005 0.000 0.245 68 V C 2.601 178.637 176.094 -0.097 0.000 1.044 68 V CA 0.849 63.123 62.300 -0.044 0.000 1.036 68 V CB -0.343 31.476 31.823 -0.008 0.000 0.664 68 V HN 0.053 nan 8.190 nan 0.000 0.453 69 V N -0.440 119.406 119.914 -0.112 0.000 2.295 69 V HA -0.287 3.830 4.120 -0.005 0.000 0.246 69 V C 2.535 178.460 176.094 -0.281 0.000 1.049 69 V CA 1.930 64.102 62.300 -0.214 0.000 1.024 69 V CB -0.597 31.096 31.823 -0.217 0.000 0.648 69 V HN 0.404 nan 8.190 nan 0.000 0.447 70 M N -0.226 119.247 119.600 -0.212 0.000 2.213 70 M HA -0.133 4.344 4.480 -0.005 0.000 0.263 70 M C 2.140 178.338 176.300 -0.170 0.000 1.062 70 M CA 1.621 56.796 55.300 -0.208 0.000 1.105 70 M CB -1.193 31.338 32.600 -0.115 0.000 1.385 70 M HN 0.302 nan 8.290 nan 0.000 0.417 71 K N 0.947 121.265 120.400 -0.137 0.000 2.103 71 K HA -0.146 4.171 4.320 -0.005 0.000 0.204 71 K C 1.905 178.417 176.600 -0.147 0.000 1.052 71 K CA 1.426 57.647 56.287 -0.109 0.000 0.945 71 K CB -0.177 32.278 32.500 -0.076 0.000 0.722 71 K HN -0.040 nan 8.250 nan 0.000 0.443 72 K N 0.542 120.808 120.400 -0.224 0.000 2.148 72 K HA 0.034 4.351 4.320 -0.005 0.000 0.204 72 K C 1.860 178.275 176.600 -0.308 0.000 1.050 72 K CA 1.298 57.388 56.287 -0.327 0.000 0.942 72 K CB -0.341 31.809 32.500 -0.583 0.000 0.724 72 K HN 0.241 nan 8.250 nan 0.000 0.446 73 L N 0.534 121.561 121.223 -0.326 0.000 2.027 73 L HA -0.123 4.214 4.340 -0.005 0.000 0.206 73 L C 2.588 179.471 176.870 0.021 0.000 1.074 73 L CA 1.551 56.211 54.840 -0.300 0.000 0.745 73 L CB -0.479 41.241 42.059 -0.565 0.000 0.898 73 L HN 0.240 nan 8.230 nan 0.000 0.433 74 K N 0.350 120.724 120.400 -0.043 0.000 2.063 74 K HA -0.250 4.067 4.320 -0.005 0.000 0.208 74 K C 1.956 178.541 176.600 -0.025 0.000 1.048 74 K CA 1.714 57.996 56.287 -0.008 0.000 0.928 74 K CB -0.055 32.425 32.500 -0.034 0.000 0.713 74 K HN 0.393 nan 8.250 nan 0.000 0.442 75 Q N -0.435 119.334 119.800 -0.051 0.000 2.488 75 Q HA -0.057 4.280 4.340 -0.005 0.000 0.211 75 Q C 0.979 176.948 176.000 -0.052 0.000 0.967 75 Q CA 1.435 57.207 55.803 -0.052 0.000 0.926 75 Q CB 0.325 29.029 28.738 -0.057 0.000 0.992 75 Q HN 0.482 nan 8.270 nan 0.000 0.506 76 T N -4.335 110.202 114.554 -0.028 0.000 3.091 76 T HA 0.159 4.505 4.350 -0.005 0.000 0.277 76 T C 0.308 174.911 174.700 -0.162 0.000 0.996 76 T CA -0.534 61.542 62.100 -0.039 0.000 0.897 76 T CB -0.091 68.782 68.868 0.007 0.000 1.109 76 T HN 0.113 nan 8.240 nan 0.000 0.534 77 c N 3.613 122.051 118.600 -0.270 0.000 2.540 77 c HA 0.522 5.089 4.570 -0.005 0.000 0.377 77 c C 1.866 175.733 174.090 -0.371 0.000 1.274 77 c CA -1.016 54.950 56.329 -0.605 0.000 1.718 77 c CB -1.931 40.287 42.510 -0.486 0.000 2.391 77 c HN 0.737 nan 8.230 nan 0.000 0.565 78 I N 4.030 124.354 120.570 -0.410 0.000 3.783 78 I HA 0.491 4.657 4.170 -0.005 0.000 0.310 78 I C 0.894 176.917 176.117 -0.157 0.000 1.274 78 I CA 0.551 61.679 61.300 -0.287 0.000 1.294 78 I CB -0.168 37.583 38.000 -0.416 0.000 1.051 78 I HN 0.672 nan 8.210 nan 0.000 0.435 79 G N 0.878 109.584 108.800 -0.157 0.000 2.348 79 G HA2 0.417 4.374 3.960 -0.005 0.000 0.296 79 G HA3 0.417 4.374 3.960 -0.005 0.000 0.296 79 G C -1.853 173.034 174.900 -0.021 0.000 1.258 79 G CA -0.866 44.215 45.100 -0.031 0.000 0.868 79 G HN 0.066 nan 8.290 nan 0.000 0.488 80 K N -0.624 119.798 120.400 0.036 0.000 2.435 80 K HA 0.650 4.966 4.320 -0.005 0.000 0.251 80 K C -0.775 175.882 176.600 0.096 0.000 0.954 80 K CA -0.842 55.471 56.287 0.043 0.000 0.820 80 K CB 3.046 35.552 32.500 0.009 0.000 1.292 80 K HN 0.296 nan 8.250 nan 0.000 0.436 81 V N 2.960 122.930 119.914 0.092 0.000 2.555 81 V HA 0.064 4.181 4.120 -0.005 0.000 0.286 81 V C 0.521 176.657 176.094 0.070 0.000 1.044 81 V CA -0.108 62.258 62.300 0.109 0.000 1.026 81 V CB 0.521 32.398 31.823 0.091 0.000 0.981 81 V HN 0.627 nan 8.190 nan 0.000 0.480 82 K N 0.000 120.445 120.400 0.074 0.000 2.780 82 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 82 K CA 0.000 56.312 56.287 0.041 0.000 0.838 82 K CB 0.000 32.523 32.500 0.038 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543