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 2j37_1_5 DATA FIRST_RESID 4 DATA SEQUENCE GKVKAGELWN KSKDDLTKQL AELKTELGQL RIQKVASSGS KLNRIHDIRK DATA SEQUENCE SIARVLTVIN AKQR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.886 174.900 -0.024 0.000 0.946 4 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 5 K N 0.476 120.866 120.400 -0.018 0.000 2.362 5 K HA 0.092 4.412 4.320 0.000 0.000 0.202 5 K C 0.069 176.656 176.600 -0.022 0.000 1.045 5 K CA 1.364 57.641 56.287 -0.018 0.000 0.936 5 K CB -0.020 32.473 32.500 -0.013 0.000 0.747 5 K HN 0.201 nan 8.250 nan 0.000 0.467 6 V N 2.735 122.633 119.914 -0.026 0.000 2.349 6 V HA 0.208 4.328 4.120 0.000 0.000 0.284 6 V C -0.457 175.604 176.094 -0.054 0.000 1.014 6 V CA -0.980 61.301 62.300 -0.033 0.000 0.826 6 V CB 1.456 33.265 31.823 -0.023 0.000 1.009 6 V HN 0.153 nan 8.190 nan 0.000 0.431 7 K N 2.511 122.869 120.400 -0.071 0.000 2.087 7 K HA 0.606 4.926 4.320 0.000 0.000 0.255 7 K C 1.336 177.832 176.600 -0.173 0.000 0.988 7 K CA -0.001 56.219 56.287 -0.111 0.000 0.915 7 K CB 1.840 34.277 32.500 -0.106 0.000 1.043 7 K HN 0.584 nan 8.250 nan 0.000 0.457 8 A N 1.807 124.465 122.820 -0.271 0.000 1.933 8 A HA -0.122 4.198 4.320 0.000 0.000 0.218 8 A C 2.078 179.278 177.584 -0.640 0.000 1.175 8 A CA 2.264 54.001 52.037 -0.499 0.000 0.628 8 A CB -1.029 17.581 19.000 -0.650 0.000 0.814 8 A HN 0.848 nan 8.150 nan 0.000 0.444 9 G N -0.668 107.880 108.800 -0.419 0.000 2.418 9 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 9 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 9 G C 1.498 176.339 174.900 -0.099 0.000 1.158 9 G CA 1.026 45.978 45.100 -0.246 0.000 0.771 9 G HN 0.519 nan 8.290 nan 0.000 0.545 10 E N 0.365 120.510 120.200 -0.092 0.000 2.204 10 E HA -0.048 4.302 4.350 0.000 0.000 0.195 10 E C 2.550 179.152 176.600 0.003 0.000 0.990 10 E CA 0.556 56.938 56.400 -0.030 0.000 0.821 10 E CB -0.163 29.516 29.700 -0.036 0.000 0.750 10 E HN 0.490 nan 8.360 nan 0.000 0.477 11 L N -0.923 120.283 121.223 -0.029 0.000 2.131 11 L HA -0.106 4.234 4.340 0.000 0.000 0.206 11 L C 2.252 179.253 176.870 0.218 0.000 1.087 11 L CA 0.590 55.463 54.840 0.055 0.000 0.767 11 L CB -0.410 41.661 42.059 0.020 0.000 0.917 11 L HN 0.188 nan 8.230 nan 0.000 0.441 12 W N 0.215 121.516 121.300 0.002 0.000 2.584 12 W HA -0.041 4.619 4.660 -0.000 0.000 0.264 12 W C 2.333 178.852 176.519 0.001 0.000 1.264 12 W CA 0.394 57.740 57.345 0.001 0.000 1.306 12 W CB -1.045 28.416 29.460 0.001 0.000 1.110 12 W HN 0.259 nan 8.180 nan 0.000 0.606 13 N N 0.486 119.308 118.700 0.203 0.000 2.216 13 N HA -0.109 4.631 4.740 0.000 0.000 0.183 13 N C 0.848 176.413 175.510 0.091 0.000 1.017 13 N CA 1.056 54.178 53.050 0.120 0.000 0.861 13 N CB -0.038 38.492 38.487 0.072 0.000 0.986 13 N HN -0.312 nan 8.380 nan 0.000 0.428 14 K N 0.981 121.435 120.400 0.089 0.000 2.319 14 K HA 0.070 4.390 4.320 0.000 0.000 0.265 14 K C 0.304 176.940 176.600 0.060 0.000 1.000 14 K CA -0.093 56.232 56.287 0.064 0.000 0.943 14 K CB 0.812 33.345 32.500 0.054 0.000 0.950 14 K HN 0.287 nan 8.250 nan 0.000 0.485 15 S N 1.097 116.821 115.700 0.040 0.000 2.624 15 S HA 0.159 4.629 4.470 0.000 0.000 0.263 15 S C 0.975 175.593 174.600 0.029 0.000 1.287 15 S CA -0.560 57.658 58.200 0.030 0.000 0.990 15 S CB 0.858 64.070 63.200 0.021 0.000 0.950 15 S HN 0.352 nan 8.310 nan 0.000 0.561 16 K N 1.160 121.572 120.400 0.020 0.000 2.103 16 K HA -0.106 4.214 4.320 0.000 0.000 0.207 16 K C 1.674 178.285 176.600 0.018 0.000 1.048 16 K CA 1.838 58.135 56.287 0.017 0.000 0.930 16 K CB -0.541 31.964 32.500 0.007 0.000 0.716 16 K HN 0.846 nan 8.250 nan 0.000 0.444 17 D N -0.125 120.284 120.400 0.016 0.000 2.224 17 D HA -0.132 4.508 4.640 0.000 0.000 0.205 17 D C 0.840 177.151 176.300 0.017 0.000 0.965 17 D CA 1.018 55.026 54.000 0.014 0.000 0.852 17 D CB -0.245 40.562 40.800 0.011 0.000 0.947 17 D HN 0.067 nan 8.370 nan 0.000 0.494 18 D N -0.119 120.293 120.400 0.021 0.000 2.249 18 D HA 0.062 4.702 4.640 0.000 0.000 0.205 18 D C 2.214 178.530 176.300 0.026 0.000 0.962 18 D CA 0.216 54.229 54.000 0.022 0.000 0.860 18 D CB 0.084 40.900 40.800 0.025 0.000 0.955 18 D HN 0.261 nan 8.370 nan 0.000 0.505 19 L N 0.378 121.620 121.223 0.032 0.000 2.072 19 L HA -0.104 4.236 4.340 0.000 0.000 0.205 19 L C 2.357 179.244 176.870 0.028 0.000 1.079 19 L CA 1.058 55.920 54.840 0.037 0.000 0.752 19 L CB -0.561 41.526 42.059 0.048 0.000 0.906 19 L HN -0.021 nan 8.230 nan 0.000 0.436 20 T N -0.673 113.895 114.554 0.023 0.000 2.746 20 T HA -0.186 4.164 4.350 0.000 0.000 0.267 20 T C 2.000 176.709 174.700 0.016 0.000 1.039 20 T CA 1.057 63.168 62.100 0.018 0.000 1.142 20 T CB -0.082 68.795 68.868 0.015 0.000 0.866 20 T HN 0.119 nan 8.240 nan 0.000 0.444 21 K N 1.120 121.529 120.400 0.015 0.000 2.097 21 K HA -0.059 4.261 4.320 0.000 0.000 0.205 21 K C 2.341 178.949 176.600 0.013 0.000 1.050 21 K CA 1.229 57.523 56.287 0.013 0.000 0.938 21 K CB -0.218 32.289 32.500 0.012 0.000 0.718 21 K HN 0.428 nan 8.250 nan 0.000 0.442 22 Q N 0.532 120.342 119.800 0.016 0.000 2.172 22 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 22 Q C 2.275 178.284 176.000 0.015 0.000 0.964 22 Q CA 0.708 56.520 55.803 0.015 0.000 0.855 22 Q CB 0.061 28.810 28.738 0.018 0.000 0.918 22 Q HN 0.326 nan 8.270 nan 0.000 0.444 23 L N 0.129 121.362 121.223 0.017 0.000 1.988 23 L HA -0.123 4.217 4.340 0.000 0.000 0.207 23 L C 2.292 179.170 176.870 0.014 0.000 1.071 23 L CA 1.539 56.389 54.840 0.017 0.000 0.744 23 L CB -0.473 41.597 42.059 0.019 0.000 0.893 23 L HN 0.296 nan 8.230 nan 0.000 0.433 24 A N -0.992 121.835 122.820 0.012 0.000 2.076 24 A HA -0.227 4.093 4.320 0.000 0.000 0.220 24 A C 2.193 179.782 177.584 0.009 0.000 1.160 24 A CA 1.654 53.697 52.037 0.010 0.000 0.653 24 A CB -0.547 18.458 19.000 0.009 0.000 0.801 24 A HN 0.582 nan 8.150 nan 0.000 0.455 25 E N 0.128 120.333 120.200 0.009 0.000 2.051 25 E HA -0.075 4.275 4.350 0.000 0.000 0.189 25 E C 1.995 178.600 176.600 0.007 0.000 0.979 25 E CA 0.850 57.254 56.400 0.007 0.000 0.803 25 E CB -0.230 29.475 29.700 0.007 0.000 0.761 25 E HN 0.656 nan 8.360 nan 0.000 0.451 26 L N 1.035 122.263 121.223 0.009 0.000 2.046 26 L HA -0.163 4.177 4.340 0.000 0.000 0.208 26 L C 2.850 179.726 176.870 0.009 0.000 1.077 26 L CA 1.028 55.873 54.840 0.009 0.000 0.747 26 L CB -0.485 41.581 42.059 0.011 0.000 0.896 26 L HN 0.047 nan 8.230 nan 0.000 0.432 27 K N 0.125 120.531 120.400 0.010 0.000 2.044 27 K HA -0.191 4.129 4.320 0.000 0.000 0.210 27 K C 1.988 178.593 176.600 0.008 0.000 1.049 27 K CA 2.238 58.532 56.287 0.010 0.000 0.927 27 K CB -0.359 32.148 32.500 0.010 0.000 0.713 27 K HN 0.260 nan 8.250 nan 0.000 0.443 28 T N 1.457 116.015 114.554 0.007 0.000 2.746 28 T HA -0.123 4.227 4.350 0.000 0.000 0.267 28 T C 1.689 176.392 174.700 0.004 0.000 1.039 28 T CA 1.605 63.708 62.100 0.005 0.000 1.142 28 T CB -0.126 68.745 68.868 0.004 0.000 0.866 28 T HN 0.431 nan 8.240 nan 0.000 0.444 29 E N 0.704 120.906 120.200 0.004 0.000 2.077 29 E HA -0.084 4.266 4.350 0.000 0.000 0.193 29 E C 2.223 178.824 176.600 0.002 0.000 0.989 29 E CA 0.794 57.195 56.400 0.001 0.000 0.800 29 E CB -0.303 29.398 29.700 0.001 0.000 0.746 29 E HN 0.366 nan 8.360 nan 0.000 0.452 30 L N 0.632 121.858 121.223 0.006 0.000 1.970 30 L HA -0.155 4.185 4.340 0.000 0.000 0.212 30 L C 2.446 179.320 176.870 0.007 0.000 1.071 30 L CA 1.850 56.695 54.840 0.009 0.000 0.751 30 L CB -0.657 41.411 42.059 0.014 0.000 0.889 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 G N -1.179 107.625 108.800 0.007 0.000 2.469 31 G HA2 -0.385 3.575 3.960 0.000 0.000 0.220 31 G HA3 -0.385 3.575 3.960 0.000 0.000 0.220 31 G C 1.438 176.340 174.900 0.004 0.000 1.136 31 G CA 0.986 46.090 45.100 0.006 0.000 0.759 31 G HN 0.442 nan 8.290 nan 0.000 0.562 32 Q N -0.077 119.724 119.800 0.002 0.000 2.311 32 Q HA 0.184 4.524 4.340 0.000 0.000 0.203 32 Q C 2.378 178.376 176.000 -0.003 0.000 0.954 32 Q CA 0.692 56.495 55.803 -0.001 0.000 0.885 32 Q CB -0.283 28.454 28.738 -0.001 0.000 0.963 32 Q HN 0.523 nan 8.270 nan 0.000 0.471 33 L N -0.491 120.730 121.223 -0.003 0.000 2.109 33 L HA -0.065 4.275 4.340 0.000 0.000 0.207 33 L C 2.270 179.137 176.870 -0.005 0.000 1.086 33 L CA 0.748 55.583 54.840 -0.008 0.000 0.760 33 L CB -0.281 41.771 42.059 -0.011 0.000 0.910 33 L HN 0.099 nan 8.230 nan 0.000 0.437 34 R N -0.084 120.417 120.500 0.001 0.000 2.148 34 R HA -0.021 4.319 4.340 0.000 0.000 0.223 34 R C 1.747 178.049 176.300 0.003 0.000 1.088 34 R CA 0.859 56.962 56.100 0.005 0.000 0.985 34 R CB -0.330 29.975 30.300 0.009 0.000 0.880 34 R HN 0.249 nan 8.270 nan 0.000 0.451 35 I N 1.394 121.964 120.570 0.001 0.000 3.956 35 I HA -0.207 3.963 4.170 0.000 0.000 0.166 35 I C 2.094 178.210 176.117 -0.001 0.000 1.012 35 I CA 0.713 62.013 61.300 0.000 0.000 1.401 35 I CB -1.471 36.529 38.000 0.000 0.000 1.262 35 I HN 0.116 nan 8.210 nan 0.000 0.434 36 Q N 0.157 119.955 119.800 -0.003 0.000 2.268 36 Q HA -0.353 3.987 4.340 0.000 0.000 0.215 36 Q C 1.839 177.836 176.000 -0.005 0.000 1.072 36 Q CA 2.469 58.269 55.803 -0.005 0.000 1.021 36 Q CB -0.699 28.034 28.738 -0.008 0.000 1.049 36 Q HN 0.509 nan 8.270 nan 0.000 0.430 37 K N -0.295 120.103 120.400 -0.003 0.000 2.057 37 K HA -0.107 4.213 4.320 0.000 0.000 0.207 37 K C 1.961 178.561 176.600 0.001 0.000 1.049 37 K CA 1.727 58.014 56.287 -0.001 0.000 0.931 37 K CB 0.058 32.560 32.500 0.002 0.000 0.714 37 K HN 0.090 nan 8.250 nan 0.000 0.440 38 V N 0.188 120.103 119.914 0.002 0.000 2.992 38 V HA 0.082 4.202 4.120 0.000 0.000 0.250 38 V C 0.500 176.595 176.094 0.001 0.000 1.090 38 V CA 0.644 62.946 62.300 0.002 0.000 1.101 38 V CB 0.449 32.274 31.823 0.003 0.000 0.743 38 V HN 0.245 nan 8.190 nan 0.000 0.468 39 A N 0.508 123.328 122.820 -0.000 0.000 2.457 39 A HA 0.605 4.925 4.320 0.000 0.000 0.283 39 A C 0.357 177.939 177.584 -0.002 0.000 1.166 39 A CA 0.040 52.076 52.037 -0.001 0.000 0.740 39 A CB 0.724 19.723 19.000 -0.001 0.000 1.181 39 A HN 0.663 nan 8.150 nan 0.000 0.446 40 S N 1.798 117.496 115.700 -0.003 0.000 3.309 40 S HA -0.072 4.398 4.470 0.000 0.000 0.475 40 S C 0.295 174.891 174.600 -0.007 0.000 1.207 40 S CA 0.603 58.801 58.200 -0.005 0.000 0.905 40 S CB -0.760 62.437 63.200 -0.005 0.000 0.735 40 S HN 2.215 nan 8.310 nan 0.000 0.396 41 S N 1.955 117.650 115.700 -0.009 0.000 2.520 41 S HA 0.650 5.120 4.470 0.000 0.000 0.324 41 S C 1.356 175.947 174.600 -0.016 0.000 1.069 41 S CA -0.373 57.819 58.200 -0.014 0.000 1.121 41 S CB 1.018 64.210 63.200 -0.015 0.000 0.971 41 S HN 1.411 nan 8.310 nan 0.000 0.463 42 G N 3.108 111.898 108.800 -0.017 0.000 2.476 42 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 42 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 42 G C 1.016 175.904 174.900 -0.020 0.000 1.164 42 G CA 1.097 46.187 45.100 -0.016 0.000 0.768 42 G HN 0.939 nan 8.290 nan 0.000 0.560 43 S N -0.932 114.752 115.700 -0.027 0.000 2.430 43 S HA 0.575 5.045 4.470 0.000 0.000 0.246 43 S C 0.498 175.070 174.600 -0.047 0.000 1.155 43 S CA 0.254 58.432 58.200 -0.036 0.000 1.054 43 S CB 1.087 64.261 63.200 -0.044 0.000 1.154 43 S HN 0.046 nan 8.310 nan 0.000 0.482 44 K N -0.162 120.199 120.400 -0.066 0.000 3.257 44 K HA 0.475 4.795 4.320 0.000 0.000 0.196 44 K C 0.667 177.198 176.600 -0.115 0.000 1.089 44 K CA 0.026 56.272 56.287 -0.070 0.000 0.959 44 K CB -1.006 31.463 32.500 -0.051 0.000 0.719 44 K HN 0.619 nan 8.250 nan 0.000 0.446 45 L N -0.015 121.112 121.223 -0.159 0.000 2.251 45 L HA -0.449 3.891 4.340 0.000 0.000 0.226 45 L C 1.788 178.392 176.870 -0.443 0.000 1.103 45 L CA 2.220 56.872 54.840 -0.314 0.000 0.827 45 L CB -0.638 41.292 42.059 -0.214 0.000 0.907 45 L HN 0.576 nan 8.230 nan 0.000 0.449 46 N N -0.755 117.826 118.700 -0.198 0.000 2.272 46 N HA -0.233 4.507 4.740 0.000 0.000 0.185 46 N C 1.882 177.346 175.510 -0.077 0.000 1.014 46 N CA 1.010 54.003 53.050 -0.095 0.000 0.870 46 N CB 0.078 38.545 38.487 -0.034 0.000 0.975 46 N HN 0.152 nan 8.380 nan 0.000 0.433 47 R N 0.163 120.601 120.500 -0.103 0.000 2.105 47 R HA 0.210 4.550 4.340 0.000 0.000 0.214 47 R C 1.600 177.873 176.300 -0.044 0.000 1.091 47 R CA 0.721 56.789 56.100 -0.053 0.000 1.007 47 R CB -0.427 29.846 30.300 -0.045 0.000 0.912 47 R HN 0.141 nan 8.270 nan 0.000 0.450 48 I N 0.445 120.954 120.570 -0.101 0.000 2.530 48 I HA -0.254 3.916 4.170 0.000 0.000 0.257 48 I C 1.655 177.822 176.117 0.083 0.000 1.179 48 I CA 1.542 62.816 61.300 -0.043 0.000 1.440 48 I CB -0.310 37.631 38.000 -0.099 0.000 1.087 48 I HN 0.333 nan 8.210 nan 0.000 0.440 49 H N -1.581 117.487 119.070 -0.003 0.000 2.415 49 H HA -0.088 4.468 4.556 0.000 0.000 0.297 49 H C 1.746 177.072 175.328 -0.005 0.000 1.048 49 H CA 0.741 56.787 56.048 -0.003 0.000 1.365 49 H CB 0.183 29.943 29.762 -0.004 0.000 1.421 49 H HN 0.225 nan 8.280 nan 0.000 0.533 50 D N 0.939 121.408 120.400 0.115 0.000 2.144 50 D HA -0.122 4.518 4.640 0.000 0.000 0.200 50 D C 2.074 178.397 176.300 0.039 0.000 0.978 50 D CA 0.538 54.572 54.000 0.056 0.000 0.833 50 D CB -0.018 40.799 40.800 0.028 0.000 0.961 50 D HN 0.189 nan 8.370 nan 0.000 0.470 51 I N 0.789 121.381 120.570 0.037 0.000 2.264 51 I HA -0.206 3.964 4.170 0.000 0.000 0.248 51 I C 2.416 178.551 176.117 0.031 0.000 1.111 51 I CA 1.010 62.326 61.300 0.026 0.000 1.382 51 I CB -0.812 37.201 38.000 0.022 0.000 1.060 51 I HN 0.115 nan 8.210 nan 0.000 0.418 52 R N 0.701 121.228 120.500 0.044 0.000 2.073 52 R HA -0.112 4.228 4.340 0.000 0.000 0.229 52 R C 2.294 178.609 176.300 0.024 0.000 1.120 52 R CA 1.051 57.172 56.100 0.035 0.000 0.967 52 R CB -0.162 30.162 30.300 0.040 0.000 0.862 52 R HN 0.376 nan 8.270 nan 0.000 0.436 53 K N 0.197 120.612 120.400 0.024 0.000 2.057 53 K HA -0.025 4.295 4.320 0.000 0.000 0.206 53 K C 2.245 178.852 176.600 0.010 0.000 1.050 53 K CA 1.446 57.741 56.287 0.013 0.000 0.935 53 K CB -0.046 32.461 32.500 0.011 0.000 0.715 53 K HN 0.012 nan 8.250 nan 0.000 0.439 54 S N 1.608 117.314 115.700 0.010 0.000 2.365 54 S HA -0.165 4.305 4.470 0.000 0.000 0.225 54 S C 1.986 176.593 174.600 0.012 0.000 1.039 54 S CA 1.316 59.519 58.200 0.006 0.000 1.033 54 S CB -0.317 62.886 63.200 0.005 0.000 0.887 54 S HN 0.220 nan 8.310 nan 0.000 0.447 55 I N 1.461 122.040 120.570 0.016 0.000 2.286 55 I HA -0.207 3.963 4.170 0.000 0.000 0.248 55 I C 2.661 178.791 176.117 0.021 0.000 1.115 55 I CA 1.018 62.329 61.300 0.019 0.000 1.392 55 I CB -0.492 37.519 38.000 0.018 0.000 1.065 55 I HN 0.280 nan 8.210 nan 0.000 0.418 56 A N 0.849 123.681 122.820 0.019 0.000 1.898 56 A HA -0.206 4.114 4.320 0.000 0.000 0.216 56 A C 2.312 179.913 177.584 0.030 0.000 1.181 56 A CA 1.502 53.552 52.037 0.021 0.000 0.620 56 A CB -0.441 18.569 19.000 0.016 0.000 0.819 56 A HN 0.225 nan 8.150 nan 0.000 0.442 57 R N -0.503 120.012 120.500 0.025 0.000 2.083 57 R HA -0.082 4.258 4.340 0.000 0.000 0.237 57 R C 2.024 178.360 176.300 0.059 0.000 1.137 57 R CA 1.546 57.665 56.100 0.032 0.000 0.951 57 R CB -1.035 29.264 30.300 -0.001 0.000 0.851 57 R HN 0.349 nan 8.270 nan 0.000 0.434 58 V N 1.129 121.072 119.914 0.048 0.000 2.287 58 V HA -0.246 3.874 4.120 0.000 0.000 0.248 58 V C 2.246 178.380 176.094 0.067 0.000 1.053 58 V CA 1.754 64.092 62.300 0.062 0.000 1.027 58 V CB -0.616 31.233 31.823 0.043 0.000 0.646 58 V HN 0.336 nan 8.190 nan 0.000 0.447 59 L N 0.022 121.275 121.223 0.050 0.000 2.083 59 L HA -0.160 4.180 4.340 0.000 0.000 0.209 59 L C 2.397 179.299 176.870 0.054 0.000 1.083 59 L CA 2.512 57.378 54.840 0.044 0.000 0.752 59 L CB -1.187 40.891 42.059 0.032 0.000 0.899 59 L HN 0.433 nan 8.230 nan 0.000 0.433 60 T N -0.278 114.317 114.554 0.068 0.000 2.708 60 T HA -0.138 4.212 4.350 0.000 0.000 0.266 60 T C 2.082 176.849 174.700 0.110 0.000 1.037 60 T CA 1.527 63.676 62.100 0.081 0.000 1.146 60 T CB -0.278 68.645 68.868 0.092 0.000 0.865 60 T HN 0.210 nan 8.240 nan 0.000 0.435 61 V N 1.428 121.441 119.914 0.166 0.000 2.358 61 V HA -0.110 4.010 4.120 0.000 0.000 0.246 61 V C 2.401 178.546 176.094 0.085 0.000 1.047 61 V CA 1.341 63.770 62.300 0.216 0.000 1.035 61 V CB -0.658 31.390 31.823 0.376 0.000 0.658 61 V HN 0.479 nan 8.190 nan 0.000 0.452 62 I N 0.597 121.210 120.570 0.071 0.000 2.248 62 I HA -0.321 3.849 4.170 0.000 0.000 0.248 62 I C 2.338 178.462 176.117 0.013 0.000 1.107 62 I CA 2.275 63.595 61.300 0.035 0.000 1.373 62 I CB -0.530 37.490 38.000 0.033 0.000 1.055 62 I HN 0.434 nan 8.210 nan 0.000 0.418 63 N N 0.430 119.141 118.700 0.019 0.000 2.171 63 N HA -0.111 4.629 4.740 0.000 0.000 0.184 63 N C 1.934 177.435 175.510 -0.015 0.000 1.021 63 N CA 1.145 54.198 53.050 0.005 0.000 0.854 63 N CB -0.029 38.468 38.487 0.016 0.000 0.994 63 N HN 0.299 nan 8.380 nan 0.000 0.426 64 A N 0.771 123.578 122.820 -0.021 0.000 1.902 64 A HA -0.119 4.201 4.320 0.000 0.000 0.217 64 A C 1.991 179.507 177.584 -0.114 0.000 1.181 64 A CA 1.325 53.320 52.037 -0.070 0.000 0.623 64 A CB -0.336 18.605 19.000 -0.099 0.000 0.818 64 A HN 0.284 nan 8.150 nan 0.000 0.443 65 K N -2.026 118.302 120.400 -0.121 0.000 2.296 65 K HA -0.030 4.290 4.320 0.000 0.000 0.200 65 K C 0.822 177.376 176.600 -0.078 0.000 1.048 65 K CA 0.928 57.137 56.287 -0.130 0.000 0.966 65 K CB 0.149 32.577 32.500 -0.120 0.000 0.754 65 K HN 0.606 nan 8.250 nan 0.000 0.466 66 Q N -0.482 119.288 119.800 -0.050 0.000 2.452 66 Q HA -0.168 4.172 4.340 0.000 0.000 0.254 66 Q C -0.835 175.151 176.000 -0.022 0.000 0.752 66 Q CA 0.539 56.322 55.803 -0.034 0.000 1.215 66 Q CB -0.653 28.063 28.738 -0.037 0.000 1.200 66 Q HN 0.290 nan 8.270 nan 0.000 0.757 67 R N 0.000 120.490 120.500 -0.017 0.000 2.786 67 R HA 0.000 4.340 4.340 0.000 0.000 0.208 67 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 67 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 67 R HN 0.000 nan 8.270 nan 0.000 0.535