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 3cdf_1_B DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLNWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.601 174.600 0.002 0.000 1.055 -1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 0 T N 0.065 114.623 114.554 0.006 0.000 2.909 0 T HA 0.550 5.796 4.350 1.494 0.000 0.289 0 T C -0.376 174.331 174.700 0.011 0.000 1.005 0 T CA -0.797 61.308 62.100 0.008 0.000 1.084 0 T CB 0.302 69.177 68.868 0.011 0.000 0.975 0 T HN 0.401 nan 8.240 nan 0.000 0.509 1 D N 1.451 121.857 120.400 0.011 0.000 2.449 1 D HA 0.131 5.667 4.640 1.494 0.000 0.236 1 D C 0.380 176.693 176.300 0.021 0.000 1.149 1 D CA 0.066 54.074 54.000 0.014 0.000 0.878 1 D CB 0.386 41.194 40.800 0.014 0.000 1.198 1 D HN 0.537 nan 8.370 nan 0.000 0.446 2 I N 1.743 122.327 120.570 0.024 0.000 2.416 2 I HA 0.004 5.070 4.170 1.494 0.000 0.288 2 I C 0.967 177.101 176.117 0.028 0.000 1.051 2 I CA -0.078 61.237 61.300 0.026 0.000 1.375 2 I CB 0.452 38.465 38.000 0.022 0.000 1.407 2 I HN 0.072 nan 8.210 nan 0.000 0.516 3 Q N 6.941 126.761 119.800 0.034 0.000 2.256 3 Q HA 0.361 5.597 4.340 1.494 0.000 0.254 3 Q C -1.098 174.928 176.000 0.043 0.000 0.916 3 Q CA -0.732 55.095 55.803 0.040 0.000 0.932 3 Q CB 1.109 29.873 28.738 0.043 0.000 1.207 3 Q HN 0.479 nan 8.270 nan 0.000 0.426 4 M N 3.053 122.679 119.600 0.043 0.000 2.149 4 M HA 0.270 5.646 4.480 1.494 0.000 0.342 4 M C -0.723 175.619 176.300 0.071 0.000 1.068 4 M CA -0.376 54.949 55.300 0.041 0.000 0.991 4 M CB 1.232 33.830 32.600 -0.003 0.000 1.596 4 M HN 0.388 nan 8.290 nan 0.000 0.439 5 T N 3.415 118.021 114.554 0.087 0.000 2.781 5 T HA 0.350 5.596 4.350 1.494 0.000 0.305 5 T C -0.012 174.763 174.700 0.125 0.000 1.001 5 T CA -0.352 61.807 62.100 0.098 0.000 0.950 5 T CB 0.722 69.644 68.868 0.090 0.000 0.955 5 T HN 0.557 nan 8.240 nan 0.000 0.471 6 Q N 2.348 122.228 119.800 0.133 0.000 2.256 6 Q HA 0.628 5.865 4.340 1.494 0.000 0.257 6 Q C -0.826 175.267 176.000 0.154 0.000 0.936 6 Q CA -0.475 55.432 55.803 0.173 0.000 0.903 6 Q CB 1.074 29.920 28.738 0.180 0.000 1.263 6 Q HN 0.595 nan 8.270 nan 0.000 0.440 7 S N 3.942 119.744 115.700 0.172 0.000 2.540 7 S HA 0.680 6.046 4.470 1.494 0.000 0.275 7 S C -2.757 171.922 174.600 0.132 0.000 1.123 7 S CA -1.389 56.889 58.200 0.130 0.000 0.907 7 S CB 1.629 64.895 63.200 0.109 0.000 1.081 7 S HN 0.576 nan 8.310 nan 0.000 0.476 8 P HA 0.326 nan 4.420 nan 0.000 0.284 8 P C 0.417 177.768 177.300 0.085 0.000 1.292 8 P CA -0.458 62.690 63.100 0.082 0.000 0.800 8 P CB 0.719 32.456 31.700 0.062 0.000 1.188 9 S N -1.410 114.331 115.700 0.069 0.000 2.446 9 S HA 0.080 5.446 4.470 1.494 0.000 0.225 9 S C 0.828 175.463 174.600 0.058 0.000 1.016 9 S CA 0.453 58.692 58.200 0.064 0.000 0.943 9 S CB -0.742 62.490 63.200 0.055 0.000 0.786 9 S HN 0.728 nan 8.310 nan 0.000 0.508 10 S N 0.598 116.332 115.700 0.056 0.000 2.565 10 S HA 0.752 6.118 4.470 1.494 0.000 0.269 10 S C -1.372 173.259 174.600 0.051 0.000 1.153 10 S CA -1.008 57.225 58.200 0.056 0.000 0.835 10 S CB 1.676 64.904 63.200 0.046 0.000 1.122 10 S HN 0.944 nan 8.310 nan 0.000 0.462 11 L N -1.357 119.897 121.223 0.052 0.000 2.622 11 L HA 0.982 6.218 4.340 1.494 0.000 0.258 11 L C -0.721 176.172 176.870 0.039 0.000 0.996 11 L CA -0.609 54.255 54.840 0.040 0.000 0.858 11 L CB 1.590 43.670 42.059 0.035 0.000 1.449 11 L HN 1.010 nan 8.230 nan 0.000 0.411 12 S N 0.600 116.316 115.700 0.027 0.000 2.536 12 S HA 1.053 6.420 4.470 1.494 0.000 0.298 12 S C -0.426 174.182 174.600 0.013 0.000 1.083 12 S CA 0.072 58.287 58.200 0.024 0.000 0.995 12 S CB 1.748 64.960 63.200 0.021 0.000 1.058 12 S HN 1.959 nan 8.310 nan 0.000 0.488 13 A N 1.630 124.457 122.820 0.010 0.000 2.581 13 A HA 0.853 6.069 4.320 1.494 0.000 0.290 13 A C -0.489 177.094 177.584 -0.002 0.000 1.119 13 A CA -0.865 51.170 52.037 -0.002 0.000 0.670 13 A CB 0.917 19.909 19.000 -0.014 0.000 1.280 13 A HN 0.855 nan 8.150 nan 0.000 0.425 14 S N -0.578 115.116 115.700 -0.011 0.000 2.654 14 S HA 0.528 5.895 4.470 1.494 0.000 0.283 14 S C 0.113 174.703 174.600 -0.016 0.000 1.180 14 S CA -0.526 57.668 58.200 -0.010 0.000 1.021 14 S CB 1.441 64.634 63.200 -0.013 0.000 1.018 14 S HN 0.801 nan 8.310 nan 0.000 0.532 15 V N 2.121 122.028 119.914 -0.012 0.000 2.720 15 V HA 0.288 5.304 4.120 1.494 0.000 0.307 15 V C 1.538 177.613 176.094 -0.032 0.000 1.071 15 V CA 1.791 64.081 62.300 -0.018 0.000 1.199 15 V CB -0.099 31.718 31.823 -0.010 0.000 0.900 15 V HN 1.289 nan 8.190 nan 0.000 0.494 16 G N 3.631 112.403 108.800 -0.047 0.000 2.241 16 G HA2 -0.200 4.656 3.960 1.494 0.000 0.244 16 G HA3 -0.200 4.656 3.960 1.494 0.000 0.244 16 G C 0.022 174.878 174.900 -0.074 0.000 0.998 16 G CA 0.114 45.177 45.100 -0.061 0.000 0.621 16 G HN 0.677 nan 8.290 nan 0.000 0.519 17 D N 0.398 120.758 120.400 -0.066 0.000 2.382 17 D HA 0.377 5.913 4.640 1.494 0.000 0.240 17 D C 0.950 177.188 176.300 -0.102 0.000 1.146 17 D CA -0.195 53.762 54.000 -0.071 0.000 0.897 17 D CB 0.589 41.356 40.800 -0.054 0.000 1.197 17 D HN 0.449 nan 8.370 nan 0.000 0.432 18 R N 1.220 121.658 120.500 -0.104 0.000 2.347 18 R HA 0.288 5.524 4.340 1.494 0.000 0.304 18 R C -1.145 175.076 176.300 -0.132 0.000 1.072 18 R CA -0.326 55.693 56.100 -0.135 0.000 0.980 18 R CB 0.347 30.576 30.300 -0.119 0.000 0.986 18 R HN 0.123 nan 8.270 nan 0.000 0.448 19 V N 4.334 124.141 119.914 -0.179 0.000 2.417 19 V HA 0.312 5.328 4.120 1.494 0.000 0.291 19 V C -0.337 175.647 176.094 -0.183 0.000 1.024 19 V CA -0.512 61.695 62.300 -0.156 0.000 0.861 19 V CB 2.010 33.734 31.823 -0.166 0.000 0.985 19 V HN 0.843 nan 8.190 nan 0.000 0.436 20 T N 6.598 121.086 114.554 -0.110 0.000 2.809 20 T HA 0.700 5.946 4.350 1.494 0.000 0.284 20 T C -0.456 174.232 174.700 -0.019 0.000 0.992 20 T CA -0.159 61.886 62.100 -0.092 0.000 0.957 20 T CB 0.953 69.782 68.868 -0.065 0.000 0.942 20 T HN 0.381 nan 8.240 nan 0.000 0.439 21 I N 3.089 123.662 120.570 0.004 0.000 2.545 21 I HA 0.509 5.575 4.170 1.494 0.000 0.292 21 I C 0.413 176.621 176.117 0.151 0.000 1.040 21 I CA -0.857 60.502 61.300 0.099 0.000 1.068 21 I CB 2.412 40.504 38.000 0.153 0.000 1.251 21 I HN 0.637 nan 8.210 nan 0.000 0.424 22 T N 1.307 116.009 114.554 0.246 0.000 2.932 22 T HA 0.622 5.868 4.350 1.494 0.000 0.289 22 T C -0.861 174.107 174.700 0.446 0.000 1.039 22 T CA -0.782 61.516 62.100 0.330 0.000 1.024 22 T CB 1.903 70.894 68.868 0.205 0.000 1.090 22 T HN 0.672 nan 8.240 nan 0.000 0.496 23 c N 2.229 121.128 118.600 0.497 0.000 2.535 23 c HA 0.693 6.160 4.570 1.494 0.000 0.319 23 c C -0.852 173.445 174.090 0.344 0.000 1.171 23 c CA -0.312 56.233 56.329 0.358 0.000 1.394 23 c CB 0.912 43.551 42.510 0.215 0.000 1.990 23 c HN 1.116 nan 8.230 nan 0.000 0.466 24 Q N 3.677 123.617 119.800 0.233 0.000 2.333 24 Q HA 0.714 5.950 4.340 1.494 0.000 0.267 24 Q C -0.596 175.510 176.000 0.177 0.000 1.012 24 Q CA -0.312 55.619 55.803 0.213 0.000 0.824 24 Q CB 1.883 30.703 28.738 0.137 0.000 1.290 24 Q HN 0.965 nan 8.270 nan 0.000 0.449 25 A N 1.957 124.906 122.820 0.215 0.000 2.310 25 A HA 0.335 5.551 4.320 1.494 0.000 0.299 25 A C 0.850 178.497 177.584 0.106 0.000 1.147 25 A CA -0.048 52.076 52.037 0.145 0.000 0.818 25 A CB 0.829 19.939 19.000 0.183 0.000 1.096 25 A HN 0.965 nan 8.150 nan 0.000 0.495 26 S N 0.925 116.669 115.700 0.074 0.000 2.474 26 S HA -0.015 5.351 4.470 1.494 0.000 0.235 26 S C 0.622 175.254 174.600 0.053 0.000 0.997 26 S CA 1.036 59.271 58.200 0.058 0.000 0.949 26 S CB -0.450 62.777 63.200 0.046 0.000 0.766 26 S HN 0.956 nan 8.310 nan 0.000 0.517 27 Q N -0.532 119.304 119.800 0.060 0.000 2.590 27 Q HA 0.373 5.609 4.340 1.494 0.000 0.295 27 Q C -1.915 174.130 176.000 0.075 0.000 0.973 27 Q CA -1.005 54.832 55.803 0.056 0.000 0.768 27 Q CB 0.502 29.264 28.738 0.041 0.000 1.479 27 Q HN 0.037 nan 8.270 nan 0.000 0.419 28 D N 1.793 122.233 120.400 0.066 0.000 2.412 28 D HA 0.099 5.635 4.640 1.494 0.000 0.257 28 D C 0.494 176.854 176.300 0.100 0.000 1.217 28 D CA 0.163 54.211 54.000 0.080 0.000 0.897 28 D CB 0.521 41.352 40.800 0.052 0.000 1.132 28 D HN 0.587 nan 8.370 nan 0.000 0.493 29 I N 1.038 121.699 120.570 0.152 0.000 3.927 29 I HA 0.166 5.232 4.170 1.494 0.000 0.332 29 I C 0.975 177.200 176.117 0.180 0.000 1.485 29 I CA -0.738 60.651 61.300 0.149 0.000 1.131 29 I CB 0.221 38.277 38.000 0.094 0.000 1.092 29 I HN 0.298 nan 8.210 nan 0.000 0.410 30 S N 2.851 118.632 115.700 0.135 0.000 4.059 30 S HA -0.309 5.057 4.470 1.494 0.000 0.624 30 S C 0.817 175.431 174.600 0.024 0.000 2.019 30 S CA 1.930 60.146 58.200 0.026 0.000 4.197 30 S CB -1.054 62.106 63.200 -0.067 0.000 0.215 30 S HN 0.765 nan 8.310 nan 0.000 0.609 31 N N 0.824 119.369 118.700 -0.258 0.000 2.273 31 N HA 0.249 5.885 4.740 1.494 0.000 0.231 31 N C -0.939 174.403 175.510 -0.281 0.000 1.134 31 N CA 0.164 53.114 53.050 -0.166 0.000 0.856 31 N CB 0.136 38.501 38.487 -0.204 0.000 1.068 31 N HN 0.462 nan 8.380 nan 0.000 0.510 32 Y N 1.042 121.260 120.300 -0.136 0.000 2.735 32 Y HA 0.341 5.785 4.550 1.490 0.000 0.354 32 Y C 0.018 175.761 175.900 -0.261 0.000 1.288 32 Y CA -0.467 57.419 58.100 -0.356 0.000 1.836 32 Y CB -0.105 37.929 38.460 -0.711 0.000 1.920 32 Y HN -0.014 nan 8.280 nan 0.000 0.438 33 L N 1.868 123.030 121.223 -0.101 0.000 2.436 33 L HA 0.585 5.821 4.340 1.494 0.000 0.268 33 L C -1.342 175.392 176.870 -0.226 0.000 0.974 33 L CA -0.445 54.188 54.840 -0.345 0.000 0.826 33 L CB 1.304 42.810 42.059 -0.921 0.000 1.291 33 L HN 0.157 nan 8.230 nan 0.000 0.406 34 N N 3.101 121.622 118.700 -0.298 0.000 2.362 34 N HA 0.528 6.164 4.740 1.494 0.000 0.299 34 N C -1.830 173.380 175.510 -0.499 0.000 1.170 34 N CA -0.212 52.660 53.050 -0.297 0.000 0.825 34 N CB 1.613 39.908 38.487 -0.320 0.000 1.299 34 N HN 0.492 nan 8.380 nan 0.000 0.502 35 W N 0.830 121.963 121.300 -0.279 0.000 2.656 35 W HA 0.452 5.929 4.660 1.361 0.000 0.327 35 W C -0.764 175.537 176.519 -0.365 0.000 1.041 35 W CA -0.504 56.696 57.345 -0.241 0.000 1.229 35 W CB 0.899 30.200 29.460 -0.264 0.000 1.397 35 W HN 0.362 nan 8.180 nan 0.000 0.479 36 Y N 1.198 121.617 120.300 0.198 0.000 2.485 36 Y HA 0.364 5.790 4.550 1.460 0.000 0.345 36 Y C 0.084 176.014 175.900 0.051 0.000 0.998 36 Y CA -1.303 56.874 58.100 0.128 0.000 1.059 36 Y CB 2.025 40.584 38.460 0.166 0.000 1.234 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.321 122.164 119.800 0.073 0.000 2.271 37 Q HA 0.370 5.607 4.340 1.494 0.000 0.258 37 Q C -1.412 174.504 176.000 -0.141 0.000 0.936 37 Q CA -1.025 54.606 55.803 -0.287 0.000 0.909 37 Q CB 1.531 30.096 28.738 -0.289 0.000 1.253 37 Q HN 0.677 nan 8.270 nan 0.000 0.440 38 Q N 3.187 122.867 119.800 -0.201 0.000 2.333 38 Q HA 0.370 5.606 4.340 1.494 0.000 0.268 38 Q C -1.716 174.219 176.000 -0.108 0.000 1.007 38 Q CA -0.259 55.493 55.803 -0.085 0.000 0.810 38 Q CB 1.403 30.146 28.738 0.008 0.000 1.264 38 Q HN 0.477 nan 8.270 nan 0.000 0.452 39 K N 4.208 124.565 120.400 -0.071 0.000 2.267 39 K HA 0.581 5.797 4.320 1.494 0.000 0.246 39 K C -2.461 174.119 176.600 -0.033 0.000 0.954 39 K CA -2.229 54.030 56.287 -0.047 0.000 0.824 39 K CB 1.471 33.952 32.500 -0.031 0.000 1.167 39 K HN 0.463 nan 8.250 nan 0.000 0.431 40 P HA -0.032 nan 4.420 nan 0.000 0.265 40 P C 0.451 177.738 177.300 -0.022 0.000 1.193 40 P CA 0.846 63.933 63.100 -0.022 0.000 0.765 40 P CB 0.426 32.119 31.700 -0.013 0.000 0.823 41 G N 1.092 109.876 108.800 -0.027 0.000 2.184 41 G HA2 -0.210 4.646 3.960 1.494 0.000 0.264 41 G HA3 -0.210 4.646 3.960 1.494 0.000 0.264 41 G C 0.143 175.027 174.900 -0.026 0.000 0.975 41 G CA 0.026 45.111 45.100 -0.025 0.000 0.642 41 G HN 0.514 nan 8.290 nan 0.000 0.536 42 K N 0.126 120.508 120.400 -0.030 0.000 2.295 42 K HA 0.807 6.023 4.320 1.494 0.000 0.239 42 K C 0.531 177.109 176.600 -0.036 0.000 0.991 42 K CA -0.132 56.139 56.287 -0.026 0.000 0.845 42 K CB 1.670 34.158 32.500 -0.019 0.000 1.197 42 K HN 0.668 nan 8.250 nan 0.000 0.441 43 A N 2.263 125.066 122.820 -0.028 0.000 2.483 43 A HA 0.276 5.492 4.320 1.494 0.000 0.238 43 A C -2.088 175.481 177.584 -0.025 0.000 1.070 43 A CA -0.759 51.259 52.037 -0.033 0.000 0.770 43 A CB -0.782 18.211 19.000 -0.012 0.000 1.008 43 A HN 0.322 nan 8.150 nan 0.000 0.497 44 P HA 0.044 nan 4.420 nan 0.000 0.261 44 P C -0.490 176.905 177.300 0.160 0.000 1.183 44 P CA 0.478 63.570 63.100 -0.013 0.000 0.761 44 P CB 0.302 31.853 31.700 -0.247 0.000 0.785 45 K N 4.129 124.644 120.400 0.190 0.000 2.234 45 K HA 0.288 5.504 4.320 1.494 0.000 0.277 45 K C -0.581 176.130 176.600 0.185 0.000 1.038 45 K CA -0.916 55.462 56.287 0.153 0.000 0.888 45 K CB 0.395 32.918 32.500 0.039 0.000 1.091 45 K HN 0.244 nan 8.250 nan 0.000 0.467 46 L N 6.309 127.598 121.223 0.109 0.000 2.418 46 L HA 0.105 5.341 4.340 1.494 0.000 0.274 46 L C 0.133 176.949 176.870 -0.089 0.000 1.135 46 L CA 0.541 55.280 54.840 -0.169 0.000 0.870 46 L CB 0.449 42.423 42.059 -0.142 0.000 1.154 46 L HN 0.856 nan 8.230 nan 0.000 0.462 47 L N 5.341 126.506 121.223 -0.097 0.000 2.349 47 L HA 0.292 5.528 4.340 1.494 0.000 0.200 47 L C -0.012 176.930 176.870 0.119 0.000 1.064 47 L CA 0.055 54.892 54.840 -0.005 0.000 0.821 47 L CB 0.051 42.098 42.059 -0.020 0.000 1.027 47 L HN 0.421 nan 8.230 nan 0.000 0.476 48 I N 0.452 121.117 120.570 0.159 0.000 2.478 48 I HA 0.261 5.327 4.170 1.494 0.000 0.287 48 I C -1.030 175.189 176.117 0.171 0.000 1.042 48 I CA -0.644 60.784 61.300 0.214 0.000 1.067 48 I CB 1.477 39.711 38.000 0.391 0.000 1.233 48 I HN 0.027 nan 8.210 nan 0.000 0.431 49 Y N 2.754 123.076 120.300 0.037 0.000 2.509 49 Y HA 0.596 6.037 4.550 1.485 0.000 0.341 49 Y C 0.099 176.040 175.900 0.068 0.000 1.038 49 Y CA -1.339 56.761 58.100 -0.000 0.000 1.089 49 Y CB 0.807 39.241 38.460 -0.043 0.000 1.241 49 Y HN 0.545 nan 8.280 nan 0.000 0.468 50 D N 1.809 122.332 120.400 0.205 0.000 2.689 50 D HA -0.243 5.293 4.640 1.494 0.000 0.237 50 D C 1.129 177.433 176.300 0.008 0.000 1.148 50 D CA 1.646 55.708 54.000 0.103 0.000 0.656 50 D CB -1.246 39.624 40.800 0.116 0.000 1.050 50 D HN 1.421 nan 8.370 nan 0.000 0.426 51 A N -1.341 121.521 122.820 0.070 0.000 3.261 51 A HA -0.365 4.851 4.320 1.494 0.000 0.240 51 A C 1.700 179.410 177.584 0.211 0.000 0.644 51 A CA 2.891 55.046 52.037 0.197 0.000 1.228 51 A CB -1.732 17.437 19.000 0.281 0.000 1.281 51 A HN 1.380 nan 8.150 nan 0.000 0.685 52 S N -1.357 114.371 115.700 0.046 0.000 2.820 52 S HA 0.343 5.710 4.470 1.494 0.000 0.265 52 S C -0.215 174.323 174.600 -0.104 0.000 1.043 52 S CA 0.445 58.652 58.200 0.012 0.000 1.245 52 S CB -0.473 62.734 63.200 0.011 0.000 1.187 52 S HN 0.676 nan 8.310 nan 0.000 0.673 53 N N 2.122 120.641 118.700 -0.301 0.000 2.426 53 N HA 0.535 6.171 4.740 1.494 0.000 0.275 53 N C -1.128 174.178 175.510 -0.340 0.000 1.019 53 N CA -0.602 52.144 53.050 -0.506 0.000 0.941 53 N CB 1.340 39.113 38.487 -1.190 0.000 1.123 53 N HN 0.224 nan 8.380 nan 0.000 0.486 54 L N 2.015 123.183 121.223 -0.091 0.000 2.361 54 L HA 0.192 5.428 4.340 1.494 0.000 0.278 54 L C 0.341 177.334 176.870 0.204 0.000 1.113 54 L CA -0.253 54.628 54.840 0.069 0.000 0.849 54 L CB 0.118 42.223 42.059 0.077 0.000 1.155 54 L HN 0.511 nan 8.230 nan 0.000 0.452 55 E N 2.881 123.240 120.200 0.265 0.000 2.398 55 E HA 0.114 5.360 4.350 1.494 0.000 0.263 55 E C -0.523 176.169 176.600 0.153 0.000 1.046 55 E CA -0.034 56.530 56.400 0.274 0.000 0.908 55 E CB 0.618 30.422 29.700 0.174 0.000 0.963 55 E HN 0.705 nan 8.360 nan 0.000 0.431 56 T N 3.652 118.272 114.554 0.111 0.000 2.871 56 T HA 0.343 5.590 4.350 1.494 0.000 0.296 56 T C 1.087 175.825 174.700 0.063 0.000 0.998 56 T CA 0.730 62.876 62.100 0.076 0.000 1.162 56 T CB 0.172 69.067 68.868 0.044 0.000 0.947 56 T HN 0.839 nan 8.240 nan 0.000 0.536 57 G N 2.031 110.871 108.800 0.066 0.000 2.176 57 G HA2 -0.239 4.618 3.960 1.494 0.000 0.253 57 G HA3 -0.239 4.618 3.960 1.494 0.000 0.253 57 G C 0.177 175.124 174.900 0.078 0.000 0.979 57 G CA -0.083 45.053 45.100 0.061 0.000 0.641 57 G HN 0.796 nan 8.290 nan 0.000 0.530 58 V N 2.192 122.163 119.914 0.095 0.000 2.509 58 V HA 0.464 5.480 4.120 1.494 0.000 0.284 58 V C -1.335 174.874 176.094 0.191 0.000 1.047 58 V CA -1.440 60.936 62.300 0.126 0.000 0.952 58 V CB 1.385 33.266 31.823 0.096 0.000 0.988 58 V HN 0.127 nan 8.190 nan 0.000 0.469 59 P HA 0.034 nan 4.420 nan 0.000 0.265 59 P C 0.757 178.187 177.300 0.216 0.000 1.187 59 P CA 0.146 63.387 63.100 0.234 0.000 0.766 59 P CB 0.471 32.326 31.700 0.259 0.000 0.820 60 S N 3.064 118.816 115.700 0.085 0.000 2.555 60 S HA -0.142 5.225 4.470 1.494 0.000 0.230 60 S C 1.483 176.058 174.600 -0.042 0.000 0.978 60 S CA 0.222 58.447 58.200 0.041 0.000 0.934 60 S CB -0.660 62.547 63.200 0.011 0.000 0.766 60 S HN 0.543 nan 8.310 nan 0.000 0.533 61 R N 0.119 120.538 120.500 -0.135 0.000 2.241 61 R HA 0.059 5.295 4.340 1.494 0.000 0.224 61 R C -0.446 175.570 176.300 -0.473 0.000 1.101 61 R CA 0.494 56.398 56.100 -0.326 0.000 0.995 61 R CB -0.688 29.352 30.300 -0.434 0.000 0.870 61 R HN 0.406 nan 8.270 nan 0.000 0.463 62 F N 2.144 122.011 119.950 -0.138 0.000 2.420 62 F HA 0.289 5.697 4.527 1.469 0.000 0.352 62 F C 0.543 176.218 175.800 -0.207 0.000 1.108 62 F CA -0.279 57.589 58.000 -0.220 0.000 1.162 62 F CB 1.450 40.447 39.000 -0.005 0.000 1.118 62 F HN 0.108 nan 8.300 nan 0.000 0.510 63 S N 1.443 117.018 115.700 -0.208 0.000 2.607 63 S HA 0.964 6.330 4.470 1.494 0.000 0.273 63 S C -0.705 173.800 174.600 -0.159 0.000 1.148 63 S CA -0.738 57.386 58.200 -0.127 0.000 0.833 63 S CB 1.866 64.984 63.200 -0.138 0.000 1.130 63 S HN 0.938 nan 8.310 nan 0.000 0.470 64 G N 0.054 108.843 108.800 -0.018 0.000 2.660 64 G HA2 0.755 5.611 3.960 1.494 0.000 0.294 64 G HA3 0.755 5.611 3.960 1.494 0.000 0.294 64 G C -0.883 174.076 174.900 0.099 0.000 1.369 64 G CA -0.319 44.813 45.100 0.054 0.000 0.912 64 G HN 1.644 nan 8.290 nan 0.000 0.479 65 S N -1.191 114.604 115.700 0.159 0.000 2.638 65 S HA 0.963 6.329 4.470 1.494 0.000 0.274 65 S C -0.110 174.609 174.600 0.199 0.000 1.157 65 S CA 0.014 58.293 58.200 0.133 0.000 0.826 65 S CB 1.761 64.985 63.200 0.040 0.000 1.139 65 S HN 2.711 nan 8.310 nan 0.000 0.474 66 G N -0.268 108.573 108.800 0.069 0.000 2.525 66 G HA2 0.402 5.258 3.960 1.494 0.000 0.685 66 G HA3 0.402 5.258 3.960 1.494 0.000 0.685 66 G C -0.730 174.061 174.900 -0.182 0.000 1.285 66 G CA -0.227 44.786 45.100 -0.145 0.000 0.849 66 G HN 1.661 nan 8.290 nan 0.000 0.653 67 S N -0.229 115.222 115.700 -0.414 0.000 2.535 67 S HA 0.894 6.260 4.470 1.494 0.000 0.272 67 S C 0.869 175.286 174.600 -0.306 0.000 1.149 67 S CA 1.441 59.513 58.200 -0.213 0.000 0.888 67 S CB 1.108 64.261 63.200 -0.079 0.000 1.110 67 S HN 2.932 nan 8.310 nan 0.000 0.463 68 G N 2.947 111.692 108.800 -0.091 0.000 3.692 68 G HA2 -0.289 4.567 3.960 1.494 0.000 0.265 68 G HA3 -0.289 4.567 3.960 1.494 0.000 0.265 68 G C 0.885 175.800 174.900 0.026 0.000 1.733 68 G CA 1.170 46.246 45.100 -0.040 0.000 1.144 68 G HN 1.821 nan 8.290 nan 0.000 0.602 69 T N -2.535 111.942 114.554 -0.129 0.000 2.966 69 T HA 0.435 5.681 4.350 1.494 0.000 0.254 69 T C -0.052 174.614 174.700 -0.058 0.000 0.961 69 T CA 1.196 63.319 62.100 0.038 0.000 0.915 69 T CB 0.860 69.753 68.868 0.042 0.000 1.186 69 T HN 0.378 nan 8.240 nan 0.000 0.505 70 D N 1.156 121.318 120.400 -0.395 0.000 2.414 70 D HA 0.619 6.155 4.640 1.494 0.000 0.232 70 D C -1.374 174.681 176.300 -0.409 0.000 1.070 70 D CA -0.347 53.523 54.000 -0.217 0.000 0.839 70 D CB 0.872 41.602 40.800 -0.115 0.000 1.079 70 D HN 0.287 nan 8.370 nan 0.000 0.521 71 F N 0.397 120.446 119.950 0.166 0.000 2.546 71 F HA 0.572 5.996 4.527 1.495 0.000 0.320 71 F C 0.593 176.594 175.800 0.336 0.000 1.076 71 F CA -0.717 57.441 58.000 0.264 0.000 0.928 71 F CB 2.240 41.441 39.000 0.336 0.000 1.189 71 F HN -0.095 nan 8.300 nan 0.000 0.465 72 T N 2.564 117.388 114.554 0.449 0.000 2.881 72 T HA 0.422 5.668 4.350 1.494 0.000 0.290 72 T C -1.637 173.071 174.700 0.013 0.000 1.000 72 T CA -0.492 61.737 62.100 0.216 0.000 0.978 72 T CB 1.223 70.137 68.868 0.077 0.000 0.997 72 T HN 0.392 nan 8.240 nan 0.000 0.443 73 F N 2.420 122.024 119.950 -0.577 0.000 2.469 73 F HA 0.702 6.492 4.527 2.105 0.000 0.332 73 F C -0.363 175.140 175.800 -0.496 0.000 1.103 73 F CA -0.252 57.182 58.000 -0.943 0.000 0.979 73 F CB 1.591 39.381 39.000 -2.017 0.000 1.137 73 F HN 0.444 nan 8.300 nan 0.000 0.463 74 T N 7.043 120.989 114.554 -1.015 0.000 2.886 74 T HA 0.547 5.793 4.350 1.494 0.000 0.292 74 T C -0.610 173.501 174.700 -0.982 0.000 1.012 74 T CA -0.493 61.148 62.100 -0.765 0.000 0.982 74 T CB 1.423 70.036 68.868 -0.426 0.000 1.018 74 T HN 0.424 nan 8.240 nan 0.000 0.451 75 I N 2.839 122.970 120.570 -0.732 0.000 2.359 75 I HA 0.204 5.271 4.170 1.494 0.000 0.284 75 I C 1.522 177.369 176.117 -0.450 0.000 1.018 75 I CA -0.580 60.322 61.300 -0.663 0.000 1.173 75 I CB 1.612 39.275 38.000 -0.561 0.000 1.326 75 I HN 0.779 nan 8.210 nan 0.000 0.462 76 S N 3.221 118.677 115.700 -0.407 0.000 2.428 76 S HA -0.043 5.323 4.470 1.494 0.000 0.230 76 S C 0.754 175.220 174.600 -0.223 0.000 1.014 76 S CA 0.399 58.434 58.200 -0.274 0.000 0.957 76 S CB -0.161 62.905 63.200 -0.224 0.000 0.784 76 S HN 0.695 nan 8.310 nan 0.000 0.499 77 S N 1.001 116.551 115.700 -0.249 0.000 2.737 77 S HA 0.566 5.932 4.470 1.494 0.000 0.269 77 S C -0.996 173.492 174.600 -0.187 0.000 1.150 77 S CA -0.918 57.175 58.200 -0.180 0.000 1.077 77 S CB 1.049 64.167 63.200 -0.138 0.000 1.075 77 S HN 0.254 nan 8.310 nan 0.000 0.476 78 L N 3.597 124.733 121.223 -0.146 0.000 2.462 78 L HA 0.372 5.608 4.340 1.494 0.000 0.272 78 L C -0.229 176.605 176.870 -0.060 0.000 1.166 78 L CA 1.166 55.943 54.840 -0.106 0.000 0.880 78 L CB 0.157 42.176 42.059 -0.066 0.000 1.142 78 L HN 0.722 nan 8.230 nan 0.000 0.473 79 Q N 6.106 125.887 119.800 -0.032 0.000 2.297 79 Q HA 0.431 5.667 4.340 1.494 0.000 0.268 79 Q C -1.854 174.173 176.000 0.046 0.000 1.045 79 Q CA -2.125 53.681 55.803 0.004 0.000 0.861 79 Q CB 0.881 29.624 28.738 0.009 0.000 1.344 79 Q HN 0.358 nan 8.270 nan 0.000 0.452 80 P HA -0.205 nan 4.420 nan 0.000 0.216 80 P C 0.888 178.236 177.300 0.080 0.000 1.150 80 P CA 1.459 64.591 63.100 0.054 0.000 0.843 80 P CB 0.324 32.048 31.700 0.039 0.000 0.787 81 E N -0.671 119.582 120.200 0.089 0.000 2.409 81 E HA -0.153 5.093 4.350 1.494 0.000 0.198 81 E C 0.477 177.180 176.600 0.172 0.000 1.024 81 E CA 0.993 57.460 56.400 0.112 0.000 0.861 81 E CB -0.830 28.933 29.700 0.106 0.000 0.788 81 E HN 0.296 nan 8.360 nan 0.000 0.521 82 D N 0.794 121.321 120.400 0.211 0.000 2.340 82 D HA 0.078 5.614 4.640 1.494 0.000 0.220 82 D C 0.423 176.939 176.300 0.360 0.000 1.039 82 D CA -0.062 54.153 54.000 0.359 0.000 0.866 82 D CB 0.254 41.263 40.800 0.347 0.000 0.913 82 D HN 0.141 nan 8.370 nan 0.000 0.523 83 I N 1.820 122.520 120.570 0.218 0.000 2.581 83 I HA 0.285 5.351 4.170 1.494 0.000 0.285 83 I C 0.785 176.990 176.117 0.147 0.000 1.129 83 I CA -0.018 61.393 61.300 0.185 0.000 1.397 83 I CB -0.653 37.414 38.000 0.113 0.000 1.399 83 I HN -0.100 nan 8.210 nan 0.000 0.537 84 A N 5.285 128.203 122.820 0.162 0.000 2.361 84 A HA 0.638 5.855 4.320 1.494 0.000 0.297 84 A C -0.612 176.965 177.584 -0.011 0.000 1.036 84 A CA -0.618 51.416 52.037 -0.004 0.000 0.589 84 A CB 0.742 19.628 19.000 -0.189 0.000 1.418 84 A HN 0.441 nan 8.150 nan 0.000 0.539 85 T N 0.683 115.137 114.554 -0.168 0.000 2.859 85 T HA 0.675 5.922 4.350 1.494 0.000 0.281 85 T C -1.458 173.024 174.700 -0.364 0.000 1.005 85 T CA 0.236 62.258 62.100 -0.130 0.000 1.025 85 T CB 0.514 69.318 68.868 -0.107 0.000 0.977 85 T HN 0.376 nan 8.240 nan 0.000 0.458 86 Y N 1.143 121.363 120.300 -0.133 0.000 2.446 86 Y HA 0.543 4.856 4.550 -0.396 0.000 0.345 86 Y C 0.209 175.985 175.900 -0.206 0.000 0.984 86 Y CA -0.854 57.200 58.100 -0.076 0.000 1.058 86 Y CB 1.578 40.008 38.460 -0.049 0.000 1.220 86 Y HN 0.706 nan 8.280 nan 0.000 0.455 87 H N -0.016 119.232 119.070 0.296 0.000 2.717 87 H HA 0.556 6.018 4.556 1.511 0.000 0.366 87 H C -0.813 174.640 175.328 0.208 0.000 1.132 87 H CA -1.156 55.065 56.048 0.288 0.000 1.180 87 H CB 1.200 31.150 29.762 0.314 0.000 1.678 87 H HN 0.861 nan 8.280 nan 0.000 0.537 88 c N 1.885 120.467 118.600 -0.030 0.000 2.466 88 c HA 0.646 6.112 4.570 1.494 0.000 0.379 88 c C -0.120 173.782 174.090 -0.314 0.000 1.251 88 c CA -0.573 55.340 56.329 -0.693 0.000 2.263 88 c CB 0.440 42.182 42.510 -1.280 0.000 2.511 88 c HN 0.827 nan 8.230 nan 0.000 0.573 89 Q N 1.768 121.286 119.800 -0.469 0.000 2.305 89 Q HA 0.444 5.680 4.340 1.494 0.000 0.271 89 Q C -1.287 174.460 176.000 -0.421 0.000 1.046 89 Q CA -0.122 55.328 55.803 -0.588 0.000 0.798 89 Q CB 2.090 30.272 28.738 -0.927 0.000 1.286 89 Q HN 0.954 nan 8.270 nan 0.000 0.435 90 Q N 2.079 121.682 119.800 -0.329 0.000 2.230 90 Q HA 0.302 5.538 4.340 1.494 0.000 0.253 90 Q C -0.834 175.068 176.000 -0.165 0.000 0.919 90 Q CA -0.281 55.391 55.803 -0.218 0.000 0.908 90 Q CB 0.735 29.378 28.738 -0.159 0.000 1.245 90 Q HN 0.696 nan 8.270 nan 0.000 0.437 91 Y N -0.433 119.640 120.300 -0.378 0.000 2.715 91 Y HA 0.425 5.870 4.550 1.491 0.000 0.255 91 Y C 0.148 175.803 175.900 -0.408 0.000 1.139 91 Y CA -0.917 56.749 58.100 -0.725 0.000 1.151 91 Y CB 0.121 37.883 38.460 -1.164 0.000 1.201 91 Y HN 0.780 nan 8.280 nan 0.000 0.556 92 D N 1.637 121.807 120.400 -0.384 0.000 2.144 92 D HA -0.114 5.422 4.640 1.494 0.000 0.199 92 D C -0.106 176.084 176.300 -0.185 0.000 0.984 92 D CA 1.566 55.339 54.000 -0.378 0.000 0.834 92 D CB 0.256 40.996 40.800 -0.100 0.000 0.955 92 D HN 0.420 nan 8.370 nan 0.000 0.465 93 N N -1.080 117.634 118.700 0.023 0.000 2.406 93 N HA 0.234 5.870 4.740 1.494 0.000 0.283 93 N C -1.607 174.004 175.510 0.169 0.000 1.074 93 N CA -0.542 52.556 53.050 0.080 0.000 0.916 93 N CB 1.256 39.752 38.487 0.015 0.000 1.639 93 N HN -0.106 nan 8.380 nan 0.000 0.485 94 L N 3.082 124.329 121.223 0.039 0.000 2.485 94 L HA 0.278 5.514 4.340 1.494 0.000 0.275 94 L C -1.485 175.336 176.870 -0.081 0.000 1.207 94 L CA -1.072 53.649 54.840 -0.199 0.000 0.855 94 L CB 0.058 41.923 42.059 -0.323 0.000 1.114 94 L HN 0.457 nan 8.230 nan 0.000 0.485 95 P HA 0.088 nan 4.420 nan 0.000 0.280 95 P C -1.208 176.097 177.300 0.008 0.000 1.244 95 P CA -0.378 62.648 63.100 -0.123 0.000 0.784 95 P CB 0.450 32.115 31.700 -0.059 0.000 0.913 96 Y N 1.023 121.298 120.300 -0.041 0.000 2.425 96 Y HA 0.294 5.742 4.550 1.496 0.000 0.331 96 Y C 1.521 177.357 175.900 -0.107 0.000 1.157 96 Y CA -0.269 57.781 58.100 -0.083 0.000 1.372 96 Y CB -0.175 38.228 38.460 -0.096 0.000 1.253 96 Y HN 0.322 nan 8.280 nan 0.000 0.536 97 T N 0.353 114.913 114.554 0.009 0.000 2.893 97 T HA 0.744 5.990 4.350 1.494 0.000 0.291 97 T C -0.942 173.684 174.700 -0.123 0.000 1.028 97 T CA -0.874 61.230 62.100 0.007 0.000 0.995 97 T CB 1.315 70.204 68.868 0.035 0.000 1.051 97 T HN 0.216 nan 8.240 nan 0.000 0.470 98 F N 0.594 120.526 119.950 -0.031 0.000 2.470 98 F HA 0.677 6.081 4.527 1.463 0.000 0.329 98 F C 1.328 177.126 175.800 -0.002 0.000 1.072 98 F CA -0.385 57.587 58.000 -0.046 0.000 0.989 98 F CB 1.589 40.527 39.000 -0.103 0.000 1.193 98 F HN 0.998 nan 8.300 nan 0.000 0.481 99 G N 0.450 109.393 108.800 0.239 0.000 2.634 99 G HA2 0.228 5.084 3.960 1.494 0.000 0.255 99 G HA3 0.228 5.084 3.960 1.494 0.000 0.255 99 G C 0.429 175.499 174.900 0.283 0.000 1.205 99 G CA -0.451 44.768 45.100 0.199 0.000 0.884 99 G HN 0.830 nan 8.290 nan 0.000 0.549 100 Q N -0.478 119.441 119.800 0.197 0.000 2.291 100 Q HA 0.312 5.549 4.340 1.494 0.000 0.205 100 Q C 1.075 177.190 176.000 0.192 0.000 0.970 100 Q CA 0.644 56.553 55.803 0.176 0.000 0.876 100 Q CB -0.104 28.700 28.738 0.111 0.000 0.935 100 Q HN 1.488 nan 8.270 nan 0.000 0.455 101 G N -0.636 108.239 108.800 0.124 0.000 2.629 101 G HA2 -0.056 4.800 3.960 1.494 0.000 0.686 101 G HA3 -0.056 4.800 3.960 1.494 0.000 0.686 101 G C -0.835 174.040 174.900 -0.041 0.000 1.232 101 G CA -0.439 44.545 45.100 -0.194 0.000 0.803 101 G HN 0.123 nan 8.290 nan 0.000 0.638 102 T N 1.245 115.780 114.554 -0.032 0.000 2.890 102 T HA 0.527 5.773 4.350 1.494 0.000 0.295 102 T C 0.063 174.823 174.700 0.101 0.000 0.993 102 T CA -0.595 61.550 62.100 0.076 0.000 0.979 102 T CB 1.628 70.583 68.868 0.145 0.000 0.967 102 T HN 0.719 nan 8.240 nan 0.000 0.441 103 K N 4.450 124.896 120.400 0.078 0.000 2.227 103 K HA 0.516 5.732 4.320 1.494 0.000 0.280 103 K C -0.588 176.083 176.600 0.118 0.000 1.041 103 K CA -0.616 55.726 56.287 0.091 0.000 0.905 103 K CB 0.456 32.988 32.500 0.053 0.000 1.068 103 K HN 0.515 nan 8.250 nan 0.000 0.470 104 L N 3.662 124.985 121.223 0.167 0.000 2.325 104 L HA 0.446 5.682 4.340 1.494 0.000 0.279 104 L C 0.062 176.995 176.870 0.105 0.000 1.054 104 L CA -0.593 54.333 54.840 0.143 0.000 0.804 104 L CB 1.365 43.544 42.059 0.199 0.000 1.200 104 L HN 0.696 nan 8.230 nan 0.000 0.436 105 E N 2.086 122.331 120.200 0.074 0.000 2.367 105 E HA 0.457 5.703 4.350 1.494 0.000 0.273 105 E C -1.190 175.437 176.600 0.045 0.000 0.903 105 E CA -0.988 55.447 56.400 0.058 0.000 0.764 105 E CB 3.097 32.824 29.700 0.045 0.000 1.252 105 E HN 0.301 nan 8.360 nan 0.000 0.446 106 I N 2.417 123.011 120.570 0.039 0.000 2.496 106 I HA 0.073 5.139 4.170 1.494 0.000 0.285 106 I C 0.945 177.075 176.117 0.021 0.000 1.080 106 I CA 0.095 61.412 61.300 0.028 0.000 1.404 106 I CB 0.348 38.364 38.000 0.026 0.000 1.403 106 I HN 0.497 nan 8.210 nan 0.000 0.539 107 K N 0.000 120.409 120.400 0.015 0.000 2.780 107 K HA 0.000 5.216 4.320 1.494 0.000 0.191 107 K CA 0.000 56.294 56.287 0.011 0.000 0.838 107 K CB 0.000 32.504 32.500 0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543