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 3hkz_1_K DATA FIRST_RESID 11 DATA SEQUENCE QDLHFNEVFI SLWQNRLTRY EIARVISARA LQLAMGAPAL IDINNLSSTD DATA SEQUENCE VISIAEEEFR RGVLPITIRR RLPNGKIILL SL 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.041 176.000 0.068 0.000 1.003 11 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 11 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 12 D N 2.838 123.244 120.400 0.009 0.000 2.434 12 D HA 0.094 4.734 4.640 0.000 0.000 0.252 12 D C 0.470 176.719 176.300 -0.085 0.000 1.185 12 D CA 0.782 54.769 54.000 -0.021 0.000 0.886 12 D CB 0.669 41.467 40.800 -0.004 0.000 1.148 12 D HN 0.225 nan 8.370 nan 0.000 0.483 13 L N 2.431 123.517 121.223 -0.227 0.000 3.385 13 L HA -0.255 4.086 4.340 0.000 0.000 0.550 13 L C 1.436 178.061 176.870 -0.410 0.000 1.326 13 L CA -0.125 54.480 54.840 -0.391 0.000 0.932 13 L CB -1.635 40.354 42.059 -0.118 0.000 1.684 13 L HN 0.717 nan 8.230 nan 0.000 0.848 14 H N 0.624 119.231 119.070 -0.772 0.000 2.251 14 H HA -0.210 4.347 4.556 0.000 0.000 0.294 14 H C 1.990 177.096 175.328 -0.369 0.000 1.078 14 H CA 2.653 58.411 56.048 -0.482 0.000 1.246 14 H CB -0.061 29.463 29.762 -0.397 0.000 1.358 14 H HN 0.641 nan 8.280 nan 0.000 0.488 15 F N 1.411 121.476 119.950 0.192 0.000 2.091 15 F HA -0.201 4.327 4.527 0.000 0.000 0.299 15 F C 2.127 178.026 175.800 0.166 0.000 1.103 15 F CA 1.138 59.223 58.000 0.141 0.000 1.228 15 F CB -1.092 37.973 39.000 0.108 0.000 0.984 15 F HN 0.042 nan 8.300 nan 0.000 0.477 16 N N 0.728 119.633 118.700 0.341 0.000 2.013 16 N HA -0.169 4.571 4.740 0.000 0.000 0.195 16 N C 1.690 177.307 175.510 0.180 0.000 1.051 16 N CA 1.779 54.983 53.050 0.257 0.000 0.851 16 N CB -0.651 37.940 38.487 0.174 0.000 1.044 16 N HN 0.359 nan 8.380 nan 0.000 0.422 17 E N 0.243 120.493 120.200 0.084 0.000 2.171 17 E HA -0.162 4.188 4.350 0.000 0.000 0.197 17 E C 1.912 178.567 176.600 0.093 0.000 0.997 17 E CA 0.813 57.248 56.400 0.059 0.000 0.810 17 E CB -0.238 29.460 29.700 -0.004 0.000 0.738 17 E HN 0.143 nan 8.360 nan 0.000 0.467 18 V N 0.849 120.828 119.914 0.107 0.000 2.358 18 V HA -0.223 3.897 4.120 0.000 0.000 0.246 18 V C 1.906 178.116 176.094 0.193 0.000 1.047 18 V CA 1.591 63.960 62.300 0.114 0.000 1.035 18 V CB -0.431 31.448 31.823 0.094 0.000 0.658 18 V HN 0.251 nan 8.190 nan 0.000 0.452 19 F N 0.287 120.284 119.950 0.079 0.000 2.009 19 F HA -0.189 4.338 4.527 0.000 0.000 0.293 19 F C 2.373 178.252 175.800 0.132 0.000 1.156 19 F CA 1.867 59.915 58.000 0.081 0.000 1.168 19 F CB -0.051 38.999 39.000 0.084 0.000 0.981 19 F HN 0.043 nan 8.300 nan 0.000 0.475 20 I N 1.231 122.049 120.570 0.414 0.000 2.093 20 I HA -0.420 3.750 4.170 0.000 0.000 0.239 20 I C 2.586 178.882 176.117 0.298 0.000 1.026 20 I CA 1.945 63.394 61.300 0.247 0.000 1.295 20 I CB -2.251 35.811 38.000 0.105 0.000 1.007 20 I HN 0.344 nan 8.210 nan 0.000 0.401 21 S N 2.181 118.013 115.700 0.220 0.000 2.404 21 S HA -0.262 4.209 4.470 0.000 0.000 0.230 21 S C 2.167 176.905 174.600 0.229 0.000 1.046 21 S CA 1.633 59.938 58.200 0.175 0.000 1.135 21 S CB -1.391 61.882 63.200 0.121 0.000 1.056 21 S HN 0.456 nan 8.310 nan 0.000 0.426 22 L N -0.584 120.784 121.223 0.243 0.000 2.151 22 L HA -0.086 4.254 4.340 0.000 0.000 0.215 22 L C 2.172 179.348 176.870 0.511 0.000 1.084 22 L CA 1.558 56.552 54.840 0.257 0.000 0.764 22 L CB -0.286 41.838 42.059 0.108 0.000 0.891 22 L HN 0.544 nan 8.230 nan 0.000 0.435 23 W N -0.478 120.945 121.300 0.204 0.000 3.194 23 W HA 0.067 4.727 4.660 -0.000 0.000 0.408 23 W C 1.340 177.942 176.519 0.139 0.000 1.072 23 W CA -0.456 57.021 57.345 0.220 0.000 1.953 23 W CB 0.376 30.107 29.460 0.451 0.000 1.091 23 W HN 0.253 nan 8.180 nan 0.000 0.699 24 Q N -0.024 119.895 119.800 0.198 0.000 2.444 24 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 24 Q C 0.129 176.106 176.000 -0.038 0.000 0.948 24 Q CA 0.461 56.291 55.803 0.043 0.000 0.946 24 Q CB -0.007 28.768 28.738 0.062 0.000 1.027 24 Q HN 0.086 nan 8.270 nan 0.000 0.513 25 N N 2.452 121.133 118.700 -0.032 0.000 2.498 25 N HA 0.029 4.769 4.740 0.000 0.000 0.277 25 N C -0.730 174.546 175.510 -0.390 0.000 1.208 25 N CA 0.256 53.232 53.050 -0.122 0.000 1.029 25 N CB -0.020 38.496 38.487 0.049 0.000 1.403 25 N HN 0.064 nan 8.380 nan 0.000 0.500 26 R N 1.671 122.024 120.500 -0.246 0.000 3.568 26 R HA -0.148 4.192 4.340 0.000 0.000 0.179 26 R C -0.130 175.975 176.300 -0.325 0.000 0.664 26 R CA 0.595 56.552 56.100 -0.239 0.000 0.918 26 R CB -0.556 29.668 30.300 -0.126 0.000 1.034 26 R HN 0.531 nan 8.270 nan 0.000 0.320 27 L N 0.213 121.228 121.223 -0.347 0.000 1.481 27 L HA -0.179 4.161 4.340 0.000 0.000 0.491 27 L C 0.161 176.917 176.870 -0.190 0.000 1.002 27 L CA 0.470 55.199 54.840 -0.186 0.000 1.174 27 L CB -0.892 41.155 42.059 -0.020 0.000 1.676 27 L HN 0.866 nan 8.230 nan 0.000 0.919 28 T N -0.626 113.915 114.554 -0.023 0.000 2.928 28 T HA 0.437 4.787 4.350 0.000 0.000 0.284 28 T C 0.969 175.802 174.700 0.222 0.000 1.008 28 T CA -0.778 61.441 62.100 0.197 0.000 1.057 28 T CB 2.249 71.301 68.868 0.307 0.000 1.018 28 T HN 0.690 nan 8.240 nan 0.000 0.493 29 R N 0.110 120.772 120.500 0.270 0.000 2.316 29 R HA -0.106 4.235 4.340 0.000 0.000 0.232 29 R C 0.532 176.712 176.300 -0.200 0.000 1.137 29 R CA 1.331 57.432 56.100 0.002 0.000 1.012 29 R CB -0.311 29.926 30.300 -0.104 0.000 0.859 29 R HN 0.813 nan 8.270 nan 0.000 0.474 30 Y N -0.706 119.611 120.300 0.029 0.000 2.522 30 Y HA 0.120 4.670 4.550 0.000 0.000 0.277 30 Y C 2.016 177.910 175.900 -0.010 0.000 1.104 30 Y CA 0.129 58.235 58.100 0.009 0.000 1.260 30 Y CB 0.042 38.517 38.460 0.025 0.000 1.151 30 Y HN 0.048 nan 8.280 nan 0.000 0.539 31 E N 0.495 120.789 120.200 0.156 0.000 2.106 31 E HA -0.135 4.215 4.350 0.000 0.000 0.192 31 E C 1.967 178.576 176.600 0.014 0.000 0.984 31 E CA 1.267 57.713 56.400 0.077 0.000 0.806 31 E CB -0.195 29.546 29.700 0.068 0.000 0.750 31 E HN 0.452 nan 8.360 nan 0.000 0.458 32 I N 1.689 122.242 120.570 -0.028 0.000 2.113 32 I HA -0.302 3.869 4.170 0.000 0.000 0.238 32 I C 2.701 178.671 176.117 -0.245 0.000 1.070 32 I CA 1.082 62.271 61.300 -0.186 0.000 1.332 32 I CB -0.446 37.428 38.000 -0.210 0.000 1.044 32 I HN 0.060 nan 8.210 nan 0.000 0.402 33 A N 0.869 123.583 122.820 -0.176 0.000 1.870 33 A HA -0.370 3.950 4.320 0.000 0.000 0.219 33 A C 2.284 179.807 177.584 -0.102 0.000 1.224 33 A CA 2.705 54.651 52.037 -0.150 0.000 0.650 33 A CB -0.848 18.077 19.000 -0.126 0.000 0.836 33 A HN 0.363 nan 8.150 nan 0.000 0.454 34 R N -0.019 120.456 120.500 -0.043 0.000 2.140 34 R HA -0.171 4.169 4.340 0.000 0.000 0.250 34 R C 2.078 178.360 176.300 -0.029 0.000 1.150 34 R CA 2.500 58.591 56.100 -0.015 0.000 0.966 34 R CB -1.370 28.942 30.300 0.019 0.000 0.869 34 R HN 0.743 nan 8.270 nan 0.000 0.445 35 V N -0.407 119.478 119.914 -0.048 0.000 2.379 35 V HA -0.093 4.027 4.120 0.000 0.000 0.245 35 V C 2.041 178.109 176.094 -0.043 0.000 1.044 35 V CA 1.765 64.053 62.300 -0.020 0.000 1.036 35 V CB -0.501 31.346 31.823 0.040 0.000 0.664 35 V HN 0.259 nan 8.190 nan 0.000 0.453 36 I N 0.769 121.269 120.570 -0.117 0.000 2.454 36 I HA -0.117 4.053 4.170 0.000 0.000 0.254 36 I C 2.662 178.743 176.117 -0.060 0.000 1.156 36 I CA 1.603 62.843 61.300 -0.101 0.000 1.433 36 I CB -2.221 35.683 38.000 -0.160 0.000 1.082 36 I HN 0.335 nan 8.210 nan 0.000 0.432 37 S N 1.418 117.085 115.700 -0.055 0.000 2.378 37 S HA -0.187 4.283 4.470 0.000 0.000 0.221 37 S C 2.315 176.904 174.600 -0.017 0.000 1.037 37 S CA 2.002 60.184 58.200 -0.031 0.000 1.069 37 S CB -0.454 62.734 63.200 -0.020 0.000 1.006 37 S HN 0.622 nan 8.310 nan 0.000 0.423 38 A N 1.453 124.267 122.820 -0.010 0.000 1.842 38 A HA -0.204 4.116 4.320 0.000 0.000 0.217 38 A C 2.073 179.659 177.584 0.002 0.000 1.206 38 A CA 2.314 54.351 52.037 0.001 0.000 0.630 38 A CB -0.865 18.140 19.000 0.009 0.000 0.839 38 A HN 0.422 nan 8.150 nan 0.000 0.447 39 R N -0.361 120.142 120.500 0.006 0.000 2.159 39 R HA -0.051 4.289 4.340 0.000 0.000 0.237 39 R C 2.136 178.439 176.300 0.006 0.000 1.131 39 R CA 1.575 57.682 56.100 0.013 0.000 0.982 39 R CB -0.583 29.734 30.300 0.029 0.000 0.868 39 R HN 0.495 nan 8.270 nan 0.000 0.453 40 A N 0.059 122.876 122.820 -0.005 0.000 1.933 40 A HA -0.133 4.187 4.320 0.000 0.000 0.218 40 A C 1.995 179.577 177.584 -0.003 0.000 1.175 40 A CA 1.264 53.297 52.037 -0.007 0.000 0.628 40 A CB -0.479 18.511 19.000 -0.016 0.000 0.814 40 A HN 0.367 nan 8.150 nan 0.000 0.444 41 L N -1.326 119.896 121.223 -0.002 0.000 2.013 41 L HA -0.125 4.215 4.340 0.000 0.000 0.204 41 L C 2.492 179.363 176.870 0.003 0.000 1.081 41 L CA 2.019 56.859 54.840 -0.000 0.000 0.751 41 L CB -0.604 41.454 42.059 -0.000 0.000 0.901 41 L HN 0.376 nan 8.230 nan 0.000 0.440 42 Q N -0.539 119.264 119.800 0.005 0.000 2.191 42 Q HA -0.332 4.008 4.340 0.000 0.000 0.219 42 Q C 2.012 178.016 176.000 0.006 0.000 1.044 42 Q CA 2.965 58.772 55.803 0.007 0.000 0.933 42 Q CB -0.721 28.023 28.738 0.010 0.000 1.049 42 Q HN 0.497 nan 8.270 nan 0.000 0.424 43 L N -1.690 119.537 121.223 0.007 0.000 2.095 43 L HA -0.020 4.321 4.340 0.000 0.000 0.204 43 L C 1.736 178.608 176.870 0.004 0.000 1.080 43 L CA 0.843 55.687 54.840 0.007 0.000 0.759 43 L CB -0.300 41.764 42.059 0.008 0.000 0.914 43 L HN 0.195 nan 8.230 nan 0.000 0.439 44 A N -1.310 121.512 122.820 0.003 0.000 2.359 44 A HA 0.087 4.407 4.320 0.000 0.000 0.240 44 A C 1.808 179.393 177.584 0.002 0.000 1.306 44 A CA 0.438 52.476 52.037 0.002 0.000 0.898 44 A CB -0.128 18.872 19.000 0.000 0.000 0.956 44 A HN 0.265 nan 8.150 nan 0.000 0.497 45 M N -2.472 117.130 119.600 0.003 0.000 2.470 45 M HA 0.240 4.720 4.480 0.000 0.000 0.262 45 M C 1.352 177.653 176.300 0.003 0.000 1.211 45 M CA 1.413 56.715 55.300 0.003 0.000 1.125 45 M CB 0.392 32.994 32.600 0.003 0.000 1.480 45 M HN 0.529 nan 8.290 nan 0.000 0.541 46 G N 0.142 108.944 108.800 0.004 0.000 2.191 46 G HA2 0.104 4.064 3.960 0.000 0.000 0.090 46 G HA3 0.104 4.064 3.960 0.000 0.000 0.090 46 G C -0.381 174.522 174.900 0.005 0.000 1.980 46 G CA -0.021 45.081 45.100 0.004 0.000 1.116 46 G HN 0.561 nan 8.290 nan 0.000 0.313 47 A N 2.974 125.797 122.820 0.005 0.000 2.062 47 A HA 0.307 4.627 4.320 0.000 0.000 0.330 47 A C -0.913 176.675 177.584 0.007 0.000 0.781 47 A CA 1.243 53.284 52.037 0.006 0.000 1.457 47 A CB -0.970 18.035 19.000 0.008 0.000 0.630 47 A HN 0.689 nan 8.150 nan 0.000 0.241 48 P HA 0.290 nan 4.420 nan 0.000 0.271 48 P C -0.070 177.234 177.300 0.008 0.000 1.233 48 P CA 0.360 63.464 63.100 0.006 0.000 0.789 48 P CB 0.619 32.322 31.700 0.005 0.000 0.951 49 A N 3.028 125.852 122.820 0.008 0.000 2.807 49 A HA 0.265 4.585 4.320 0.000 0.000 0.307 49 A C 0.149 177.739 177.584 0.010 0.000 1.532 49 A CA -0.489 51.554 52.037 0.010 0.000 1.215 49 A CB -1.187 17.819 19.000 0.010 0.000 1.127 49 A HN 0.369 nan 8.150 nan 0.000 0.543 50 L N 3.058 124.287 121.223 0.010 0.000 2.795 50 L HA -0.173 4.168 4.340 0.000 0.000 0.290 50 L C 1.029 177.902 176.870 0.005 0.000 1.206 50 L CA 0.437 55.282 54.840 0.007 0.000 0.919 50 L CB -0.882 41.182 42.059 0.009 0.000 1.227 50 L HN 0.602 nan 8.230 nan 0.000 0.483 51 I N 2.718 123.289 120.570 0.001 0.000 2.731 51 I HA -0.276 3.894 4.170 0.000 0.000 0.128 51 I C 0.246 176.364 176.117 0.001 0.000 0.883 51 I CA 0.909 62.208 61.300 -0.000 0.000 2.781 51 I CB -1.270 36.727 38.000 -0.004 0.000 0.553 51 I HN 0.670 nan 8.210 nan 0.000 0.352 52 D N 5.166 125.568 120.400 0.004 0.000 2.978 52 D HA 0.306 4.946 4.640 0.000 0.000 0.268 52 D C 0.151 176.454 176.300 0.005 0.000 1.252 52 D CA -0.471 53.532 54.000 0.006 0.000 0.771 52 D CB 0.567 41.373 40.800 0.011 0.000 1.361 52 D HN 0.115 nan 8.370 nan 0.000 0.558 53 I N 1.732 122.304 120.570 0.003 0.000 2.919 53 I HA -0.001 4.169 4.170 0.000 0.000 0.303 53 I C 0.664 176.784 176.117 0.004 0.000 1.221 53 I CA 0.822 62.124 61.300 0.003 0.000 1.444 53 I CB -0.024 37.977 38.000 0.002 0.000 1.331 53 I HN 0.307 nan 8.210 nan 0.000 0.572 54 N N 6.669 125.371 118.700 0.004 0.000 2.533 54 N HA 0.296 5.036 4.740 0.000 0.000 0.289 54 N C -1.650 173.863 175.510 0.004 0.000 1.103 54 N CA -0.375 52.678 53.050 0.005 0.000 0.877 54 N CB 1.172 39.663 38.487 0.007 0.000 1.419 54 N HN 0.551 nan 8.380 nan 0.000 0.517 55 N N 3.318 122.020 118.700 0.004 0.000 2.519 55 N HA 0.169 4.909 4.740 0.000 0.000 0.291 55 N C -0.140 175.371 175.510 0.003 0.000 1.107 55 N CA -0.501 52.551 53.050 0.003 0.000 0.904 55 N CB 1.867 40.356 38.487 0.002 0.000 1.500 55 N HN 0.527 nan 8.380 nan 0.000 0.510 56 L N 1.353 122.578 121.223 0.003 0.000 3.829 56 L HA -0.257 4.083 4.340 0.000 0.000 0.440 56 L C 0.726 177.598 176.870 0.004 0.000 1.192 56 L CA 0.987 55.829 54.840 0.003 0.000 0.848 56 L CB -1.478 40.582 42.059 0.003 0.000 1.744 56 L HN 0.718 nan 8.230 nan 0.000 0.920 57 S N -3.220 112.483 115.700 0.004 0.000 2.741 57 S HA 0.389 4.860 4.470 0.000 0.000 0.245 57 S C 0.975 175.579 174.600 0.007 0.000 1.083 57 S CA 0.665 58.868 58.200 0.005 0.000 0.873 57 S CB 0.333 63.536 63.200 0.005 0.000 0.814 57 S HN 0.654 nan 8.310 nan 0.000 0.476 58 S N -0.430 115.275 115.700 0.007 0.000 4.205 58 S HA 0.622 5.092 4.470 0.000 0.000 0.268 58 S C -1.029 173.575 174.600 0.007 0.000 1.082 58 S CA -0.593 57.612 58.200 0.009 0.000 1.431 58 S CB 1.205 64.412 63.200 0.011 0.000 1.370 58 S HN 0.315 nan 8.310 nan 0.000 0.740 59 T N 2.007 116.565 114.554 0.008 0.000 2.883 59 T HA 0.612 4.962 4.350 0.000 0.000 0.301 59 T C -1.778 172.926 174.700 0.006 0.000 1.158 59 T CA -0.686 61.417 62.100 0.006 0.000 1.007 59 T CB 1.648 70.519 68.868 0.005 0.000 1.186 59 T HN 0.373 nan 8.240 nan 0.000 0.499 60 D N 0.457 120.859 120.400 0.004 0.000 2.487 60 D HA 0.547 5.187 4.640 0.000 0.000 0.262 60 D C 0.429 176.730 176.300 0.002 0.000 1.130 60 D CA -0.595 53.407 54.000 0.004 0.000 1.038 60 D CB 0.491 41.292 40.800 0.003 0.000 1.142 60 D HN 0.375 nan 8.370 nan 0.000 0.575 61 V N 0.091 120.006 119.914 0.002 0.000 3.069 61 V HA -0.234 3.886 4.120 0.000 0.000 0.222 61 V C 1.752 177.845 176.094 -0.002 0.000 1.950 61 V CA 0.983 63.284 62.300 0.001 0.000 1.704 61 V CB -0.678 31.146 31.823 0.000 0.000 1.016 61 V HN 0.798 nan 8.190 nan 0.000 0.533 62 I N -1.011 119.557 120.570 -0.004 0.000 4.373 62 I HA -0.277 3.893 4.170 0.000 0.000 0.127 62 I C 1.182 177.292 176.117 -0.012 0.000 1.439 62 I CA 1.504 62.798 61.300 -0.010 0.000 1.260 62 I CB -1.373 36.620 38.000 -0.011 0.000 1.836 62 I HN 1.013 nan 8.210 nan 0.000 0.188 63 S N -0.449 115.248 115.700 -0.005 0.000 2.904 63 S HA 0.350 4.820 4.470 0.000 0.000 0.260 63 S C 0.971 175.578 174.600 0.012 0.000 1.000 63 S CA -0.072 58.127 58.200 -0.002 0.000 1.274 63 S CB -0.393 62.805 63.200 -0.004 0.000 1.196 63 S HN 0.601 nan 8.310 nan 0.000 0.678 64 I N -0.805 119.773 120.570 0.014 0.000 3.251 64 I HA 0.471 4.641 4.170 0.000 0.000 0.277 64 I C 2.111 178.248 176.117 0.034 0.000 1.268 64 I CA 0.550 61.863 61.300 0.022 0.000 1.449 64 I CB -0.305 37.706 38.000 0.017 0.000 1.083 64 I HN 0.266 nan 8.210 nan 0.000 0.464 65 A N 1.507 124.344 122.820 0.029 0.000 2.067 65 A HA -0.108 4.212 4.320 0.000 0.000 0.219 65 A C 2.209 179.838 177.584 0.075 0.000 1.158 65 A CA 1.339 53.402 52.037 0.043 0.000 0.661 65 A CB -0.453 18.557 19.000 0.017 0.000 0.801 65 A HN 0.595 nan 8.150 nan 0.000 0.452 66 E N -0.586 119.646 120.200 0.052 0.000 2.016 66 E HA -0.156 4.194 4.350 0.000 0.000 0.190 66 E C 1.987 178.666 176.600 0.130 0.000 0.985 66 E CA 0.865 57.313 56.400 0.080 0.000 0.802 66 E CB -0.218 29.502 29.700 0.033 0.000 0.762 66 E HN 0.472 nan 8.360 nan 0.000 0.448 67 E N 1.172 121.419 120.200 0.078 0.000 2.097 67 E HA -0.230 4.120 4.350 0.000 0.000 0.196 67 E C 1.962 178.603 176.600 0.069 0.000 1.000 67 E CA 1.373 57.811 56.400 0.065 0.000 0.804 67 E CB -0.061 29.662 29.700 0.038 0.000 0.740 67 E HN 0.436 nan 8.360 nan 0.000 0.454 68 E N -0.738 119.507 120.200 0.075 0.000 2.347 68 E HA -0.149 4.201 4.350 0.000 0.000 0.196 68 E C 2.057 178.707 176.600 0.084 0.000 1.008 68 E CA 0.299 56.735 56.400 0.061 0.000 0.852 68 E CB -0.558 29.171 29.700 0.049 0.000 0.783 68 E HN 0.193 nan 8.360 nan 0.000 0.505 69 F N 2.694 122.640 119.950 -0.008 0.000 2.102 69 F HA -0.067 4.460 4.527 0.000 0.000 0.298 69 F C 2.225 178.019 175.800 -0.010 0.000 1.105 69 F CA 1.712 59.706 58.000 -0.010 0.000 1.239 69 F CB 0.026 39.020 39.000 -0.011 0.000 0.991 69 F HN -0.124 nan 8.300 nan 0.000 0.474 70 R N -0.192 120.307 120.500 -0.002 0.000 2.066 70 R HA -0.101 4.239 4.340 0.000 0.000 0.232 70 R C 1.779 178.002 176.300 -0.128 0.000 1.131 70 R CA 1.214 57.257 56.100 -0.094 0.000 0.955 70 R CB -0.676 29.633 30.300 0.016 0.000 0.851 70 R HN 0.042 nan 8.270 nan 0.000 0.432 71 R N 1.993 122.453 120.500 -0.067 0.000 3.457 71 R HA 0.002 4.342 4.340 0.000 0.000 0.218 71 R C -0.116 176.129 176.300 -0.092 0.000 1.833 71 R CA 0.224 56.286 56.100 -0.062 0.000 1.554 71 R CB -0.972 29.311 30.300 -0.028 0.000 1.143 71 R HN 0.366 nan 8.270 nan 0.000 0.557 72 G N 0.931 109.631 108.800 -0.166 0.000 2.256 72 G HA2 -0.227 3.733 3.960 0.000 0.000 0.269 72 G HA3 -0.227 3.733 3.960 0.000 0.000 0.269 72 G C 0.699 175.538 174.900 -0.101 0.000 0.443 72 G CA 0.771 45.760 45.100 -0.185 0.000 1.051 72 G HN 0.401 nan 8.290 nan 0.000 0.442 73 V N 0.847 120.720 119.914 -0.068 0.000 2.854 73 V HA 0.352 4.472 4.120 0.000 0.000 0.236 73 V C 1.209 177.293 176.094 -0.017 0.000 1.157 73 V CA 0.332 62.611 62.300 -0.034 0.000 1.187 73 V CB -0.649 31.163 31.823 -0.017 0.000 0.949 73 V HN 0.505 nan 8.190 nan 0.000 0.488 74 L N 1.721 122.945 121.223 0.001 0.000 2.654 74 L HA 0.360 4.700 4.340 0.000 0.000 0.271 74 L C -2.177 174.703 176.870 0.016 0.000 1.169 74 L CA -1.333 53.521 54.840 0.023 0.000 0.947 74 L CB -1.658 40.437 42.059 0.059 0.000 1.232 74 L HN 0.201 nan 8.230 nan 0.000 0.486 75 P HA 0.205 nan 4.420 nan 0.000 0.235 75 P C -0.044 177.265 177.300 0.014 0.000 1.725 75 P CA -0.015 63.088 63.100 0.005 0.000 0.894 75 P CB -0.203 31.498 31.700 0.002 0.000 1.704 76 I N 0.158 120.745 120.570 0.028 0.000 2.389 76 I HA 0.053 4.223 4.170 0.000 0.000 0.295 76 I C 0.663 176.799 176.117 0.032 0.000 1.117 76 I CA 0.292 61.614 61.300 0.035 0.000 1.317 76 I CB -0.019 38.016 38.000 0.058 0.000 1.431 76 I HN -0.106 nan 8.210 nan 0.000 0.521 77 T N 7.062 121.627 114.554 0.019 0.000 2.856 77 T HA 0.443 4.793 4.350 0.000 0.000 0.292 77 T C 0.131 174.841 174.700 0.016 0.000 0.980 77 T CA -0.208 61.900 62.100 0.013 0.000 1.091 77 T CB 0.813 69.684 68.868 0.005 0.000 0.936 77 T HN 0.164 nan 8.240 nan 0.000 0.503 78 I N 3.012 123.590 120.570 0.014 0.000 2.499 78 I HA 0.371 4.541 4.170 0.000 0.000 0.296 78 I C 0.751 176.870 176.117 0.003 0.000 0.992 78 I CA -0.174 61.134 61.300 0.013 0.000 1.297 78 I CB 0.929 38.936 38.000 0.013 0.000 1.410 78 I HN 0.338 nan 8.210 nan 0.000 0.507 79 R N 5.275 125.777 120.500 0.003 0.000 2.409 79 R HA 0.500 4.840 4.340 0.000 0.000 0.313 79 R C -0.939 175.358 176.300 -0.004 0.000 0.953 79 R CA -0.790 55.309 56.100 -0.001 0.000 0.849 79 R CB 1.396 31.696 30.300 -0.000 0.000 1.171 79 R HN 0.489 nan 8.270 nan 0.000 0.458 80 R N 3.308 123.803 120.500 -0.008 0.000 2.246 80 R HA 0.277 4.617 4.340 0.000 0.000 0.332 80 R C -0.374 175.918 176.300 -0.014 0.000 0.974 80 R CA -0.650 55.443 56.100 -0.012 0.000 0.837 80 R CB 1.542 31.832 30.300 -0.016 0.000 1.145 80 R HN 0.435 nan 8.270 nan 0.000 0.467 81 R N 4.603 125.094 120.500 -0.015 0.000 2.233 81 R HA 0.294 4.634 4.340 0.000 0.000 0.334 81 R C 0.099 176.386 176.300 -0.021 0.000 1.037 81 R CA -0.588 55.503 56.100 -0.015 0.000 0.920 81 R CB 0.343 30.636 30.300 -0.011 0.000 1.137 81 R HN 0.373 nan 8.270 nan 0.000 0.492 82 L N 1.507 122.717 121.223 -0.021 0.000 2.418 82 L HA 0.376 4.716 4.340 0.000 0.000 0.265 82 L C -1.300 175.558 176.870 -0.019 0.000 1.143 82 L CA -2.154 52.669 54.840 -0.027 0.000 0.809 82 L CB 0.210 42.253 42.059 -0.027 0.000 1.124 82 L HN 0.219 nan 8.230 nan 0.000 0.456 83 P HA -0.149 nan 4.420 nan 0.000 0.218 83 P C 1.026 178.322 177.300 -0.005 0.000 1.149 83 P CA 1.082 64.176 63.100 -0.011 0.000 0.817 83 P CB 0.085 31.779 31.700 -0.010 0.000 0.785 84 N N 0.295 118.992 118.700 -0.005 0.000 2.069 84 N HA -0.190 4.550 4.740 0.000 0.000 0.196 84 N C 1.582 177.092 175.510 -0.001 0.000 1.024 84 N CA 2.624 55.674 53.050 -0.000 0.000 0.869 84 N CB -0.731 37.756 38.487 0.000 0.000 1.035 84 N HN 0.353 nan 8.380 nan 0.000 0.434 85 G N -2.168 106.631 108.800 -0.003 0.000 2.485 85 G HA2 -0.152 3.808 3.960 0.000 0.000 0.181 85 G HA3 -0.152 3.808 3.960 0.000 0.000 0.181 85 G C -0.217 174.681 174.900 -0.003 0.000 0.999 85 G CA -0.031 45.067 45.100 -0.003 0.000 0.721 85 G HN 0.343 nan 8.290 nan 0.000 0.486 86 K N 0.190 120.588 120.400 -0.003 0.000 2.098 86 K HA 0.803 5.123 4.320 0.000 0.000 0.257 86 K C -0.140 176.458 176.600 -0.005 0.000 0.999 86 K CA -0.310 55.976 56.287 -0.003 0.000 0.924 86 K CB 1.441 33.941 32.500 -0.000 0.000 1.028 86 K HN 0.171 nan 8.250 nan 0.000 0.466 87 I N 2.913 123.480 120.570 -0.004 0.000 2.466 87 I HA 0.224 4.395 4.170 0.000 0.000 0.279 87 I C -0.847 175.267 176.117 -0.005 0.000 1.033 87 I CA -0.514 60.783 61.300 -0.005 0.000 1.123 87 I CB 0.819 38.816 38.000 -0.004 0.000 1.237 87 I HN 0.314 nan 8.210 nan 0.000 0.460 88 I N 7.186 127.752 120.570 -0.006 0.000 2.471 88 I HA 0.192 4.362 4.170 0.000 0.000 0.286 88 I C -0.127 175.984 176.117 -0.009 0.000 1.079 88 I CA -0.479 60.817 61.300 -0.006 0.000 1.398 88 I CB 0.446 38.442 38.000 -0.007 0.000 1.403 88 I HN 0.387 nan 8.210 nan 0.000 0.530 89 L N 6.677 127.895 121.223 -0.009 0.000 2.388 89 L HA 0.570 4.910 4.340 0.000 0.000 0.267 89 L C -0.318 176.544 176.870 -0.013 0.000 0.995 89 L CA -0.616 54.219 54.840 -0.009 0.000 0.864 89 L CB 0.954 43.009 42.059 -0.006 0.000 1.216 89 L HN 0.345 nan 8.230 nan 0.000 0.430 90 L N 0.402 121.614 121.223 -0.018 0.000 2.305 90 L HA 0.616 4.956 4.340 0.000 0.000 0.281 90 L C 1.221 178.079 176.870 -0.020 0.000 1.085 90 L CA -0.189 54.636 54.840 -0.026 0.000 0.813 90 L CB 1.569 43.604 42.059 -0.041 0.000 1.157 90 L HN 0.803 nan 8.230 nan 0.000 0.436 91 S N 4.586 120.271 115.700 -0.025 0.000 2.356 91 S HA 0.175 4.645 4.470 0.000 0.000 0.219 91 S C 0.601 175.185 174.600 -0.027 0.000 1.036 91 S CA 0.583 58.770 58.200 -0.021 0.000 0.965 91 S CB 0.159 63.345 63.200 -0.023 0.000 0.864 91 S HN 0.802 nan 8.310 nan 0.000 0.471 92 L N 0.000 121.192 121.223 -0.052 0.000 2.949 92 L HA 0.000 4.340 4.340 0.000 0.000 0.249 92 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 92 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502