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 3ix0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ScYFIPNEGV PGDSTRKcMD LKGNKHPINS EWQTDNcETc TcYETEIScc DATA SEQUENCE TLVSTPVGYD KDNcQRIFKK EDcKYIVVEK KDPKKTcSVS EWII 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 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.224 58.200 0.041 0.000 1.107 1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 2 c N 2.488 121.109 118.600 0.036 0.000 2.802 2 c HA 0.929 5.499 4.570 -0.001 0.000 0.307 2 c C -0.834 173.285 174.090 0.048 0.000 1.222 2 c CA -0.920 55.364 56.329 -0.075 0.000 1.580 2 c CB 0.674 43.124 42.510 -0.100 0.000 2.119 2 c HN 1.008 nan 8.230 nan 0.000 0.479 3 Y N -0.863 119.377 120.300 -0.100 0.000 2.509 3 Y HA 0.886 5.437 4.550 0.001 0.000 0.341 3 Y C -1.311 174.483 175.900 -0.176 0.000 1.038 3 Y CA -2.126 55.975 58.100 0.001 0.000 1.089 3 Y CB 0.574 39.036 38.460 0.002 0.000 1.241 3 Y HN 0.543 nan 8.280 nan 0.000 0.468 4 F N 3.774 123.874 119.950 0.251 0.000 2.539 4 F HA 0.651 5.176 4.527 -0.003 0.000 0.318 4 F C -0.339 175.583 175.800 0.204 0.000 1.135 4 F CA -0.988 57.117 58.000 0.175 0.000 0.915 4 F CB 1.841 40.888 39.000 0.078 0.000 1.176 4 F HN 0.612 nan 8.300 nan 0.000 0.440 5 I N 0.273 121.048 120.570 0.342 0.000 3.042 5 I HA 0.748 4.917 4.170 -0.001 0.000 0.310 5 I C -2.944 173.290 176.117 0.195 0.000 1.117 5 I CA -3.128 58.311 61.300 0.231 0.000 1.003 5 I CB 2.053 40.166 38.000 0.188 0.000 1.228 5 I HN 0.172 nan 8.210 nan 0.000 0.443 6 P HA 0.064 nan 4.420 nan 0.000 0.269 6 P C -1.071 176.306 177.300 0.128 0.000 1.209 6 P CA -0.032 63.141 63.100 0.121 0.000 0.776 6 P CB 0.308 32.059 31.700 0.086 0.000 0.876 7 N N 1.965 120.742 118.700 0.128 0.000 2.437 7 N HA 0.024 4.763 4.740 -0.001 0.000 0.243 7 N C 0.485 176.049 175.510 0.090 0.000 1.041 7 N CA 0.156 53.278 53.050 0.121 0.000 0.940 7 N CB 0.033 38.602 38.487 0.137 0.000 1.133 7 N HN 0.287 nan 8.380 nan 0.000 0.506 8 E N 2.182 122.429 120.200 0.078 0.000 2.478 8 E HA 0.128 4.477 4.350 -0.001 0.000 0.194 8 E C 0.996 177.627 176.600 0.052 0.000 1.045 8 E CA 0.176 56.612 56.400 0.059 0.000 0.868 8 E CB 0.033 29.764 29.700 0.051 0.000 0.885 8 E HN 0.852 nan 8.360 nan 0.000 0.505 9 G N 0.970 109.805 108.800 0.058 0.000 2.641 9 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.254 9 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.254 9 G C -0.160 174.761 174.900 0.035 0.000 1.315 9 G CA -0.226 44.902 45.100 0.047 0.000 0.907 9 G HN 0.124 nan 8.290 nan 0.000 0.572 10 V N 2.335 122.263 119.914 0.023 0.000 2.326 10 V HA 0.455 4.574 4.120 -0.001 0.000 0.281 10 V C -1.832 174.270 176.094 0.013 0.000 1.015 10 V CA -1.038 61.271 62.300 0.015 0.000 0.823 10 V CB 1.504 33.330 31.823 0.005 0.000 1.009 10 V HN 0.624 nan 8.190 nan 0.000 0.436 11 P HA 0.215 nan 4.420 nan 0.000 0.264 11 P C 1.136 178.441 177.300 0.008 0.000 1.183 11 P CA 1.577 64.684 63.100 0.012 0.000 0.763 11 P CB 0.709 32.417 31.700 0.013 0.000 0.807 12 G N 2.114 110.918 108.800 0.007 0.000 2.317 12 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.227 12 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.227 12 G C 0.097 174.998 174.900 0.002 0.000 1.042 12 G CA -0.105 44.997 45.100 0.004 0.000 0.623 12 G HN 0.529 nan 8.290 nan 0.000 0.509 13 D N 0.645 121.046 120.400 0.002 0.000 2.382 13 D HA 0.482 5.121 4.640 -0.001 0.000 0.240 13 D C 1.652 177.953 176.300 0.002 0.000 1.146 13 D CA 0.722 54.722 54.000 -0.001 0.000 0.897 13 D CB 1.215 42.014 40.800 -0.003 0.000 1.197 13 D HN 0.431 nan 8.370 nan 0.000 0.432 14 S N -0.994 114.706 115.700 -0.000 0.000 2.634 14 S HA 0.188 4.657 4.470 -0.001 0.000 0.221 14 S C 0.381 174.984 174.600 0.005 0.000 0.952 14 S CA -0.298 57.903 58.200 0.002 0.000 0.930 14 S CB 0.029 63.229 63.200 0.000 0.000 0.780 14 S HN 0.345 nan 8.310 nan 0.000 0.498 15 T N 1.158 115.715 114.554 0.006 0.000 2.821 15 T HA 0.449 4.799 4.350 -0.001 0.000 0.306 15 T C -0.505 174.204 174.700 0.015 0.000 1.313 15 T CA -0.912 61.194 62.100 0.010 0.000 1.012 15 T CB 1.633 70.503 68.868 0.004 0.000 1.298 15 T HN -0.012 nan 8.240 nan 0.000 0.502 16 R N 0.576 121.091 120.500 0.024 0.000 2.480 16 R HA 0.256 4.595 4.340 -0.001 0.000 0.277 16 R C 0.259 176.583 176.300 0.039 0.000 1.008 16 R CA -0.274 55.847 56.100 0.035 0.000 1.090 16 R CB -0.282 30.045 30.300 0.046 0.000 1.234 16 R HN 0.317 nan 8.270 nan 0.000 0.549 17 K N 0.536 120.950 120.400 0.024 0.000 2.569 17 K HA -0.071 4.248 4.320 -0.001 0.000 0.280 17 K C -0.184 176.436 176.600 0.034 0.000 0.984 17 K CA 0.330 56.629 56.287 0.020 0.000 1.064 17 K CB 0.293 32.785 32.500 -0.013 0.000 0.866 17 K HN 0.180 nan 8.250 nan 0.000 0.492 18 c N 3.836 122.469 118.600 0.056 0.000 2.585 18 c HA 0.217 4.786 4.570 -0.001 0.000 0.406 18 c C 0.697 174.822 174.090 0.059 0.000 1.312 18 c CA -0.774 55.602 56.329 0.077 0.000 1.924 18 c CB -0.472 42.113 42.510 0.125 0.000 2.578 18 c HN 0.766 nan 8.230 nan 0.000 0.580 19 M N 4.568 124.204 119.600 0.060 0.000 2.209 19 M HA 0.343 4.822 4.480 -0.001 0.000 0.355 19 M C -0.065 176.286 176.300 0.086 0.000 1.171 19 M CA -0.064 55.264 55.300 0.047 0.000 1.069 19 M CB 0.564 33.181 32.600 0.027 0.000 1.622 19 M HN 0.857 nan 8.290 nan 0.000 0.459 20 D N 3.519 123.967 120.400 0.081 0.000 2.511 20 D HA 0.179 4.818 4.640 -0.001 0.000 0.276 20 D C 0.628 177.002 176.300 0.123 0.000 1.220 20 D CA -0.385 53.705 54.000 0.150 0.000 1.077 20 D CB 0.422 41.330 40.800 0.180 0.000 1.126 20 D HN 0.703 nan 8.370 nan 0.000 0.583 21 L N -1.284 120.030 121.223 0.151 0.000 2.217 21 L HA 0.012 4.352 4.340 -0.001 0.000 0.211 21 L C 1.796 178.711 176.870 0.076 0.000 1.107 21 L CA 0.860 55.764 54.840 0.106 0.000 0.783 21 L CB -0.359 41.768 42.059 0.114 0.000 0.919 21 L HN 0.300 nan 8.230 nan 0.000 0.442 22 K N 0.197 120.644 120.400 0.079 0.000 2.469 22 K HA 0.205 4.524 4.320 -0.001 0.000 0.201 22 K C 1.033 177.641 176.600 0.013 0.000 1.028 22 K CA 0.501 56.816 56.287 0.047 0.000 1.170 22 K CB 0.440 32.974 32.500 0.056 0.000 0.874 22 K HN 0.319 nan 8.250 nan 0.000 0.507 23 G N 1.734 110.538 108.800 0.008 0.000 2.162 23 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 23 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 23 G C -0.319 174.537 174.900 -0.072 0.000 0.976 23 G CA -0.287 44.799 45.100 -0.023 0.000 0.655 23 G HN 0.354 nan 8.290 nan 0.000 0.533 24 N N 0.793 119.428 118.700 -0.109 0.000 2.499 24 N HA 0.359 5.098 4.740 -0.001 0.000 0.281 24 N C 0.046 175.349 175.510 -0.345 0.000 1.098 24 N CA 0.082 52.971 53.050 -0.270 0.000 0.979 24 N CB 1.064 39.308 38.487 -0.405 0.000 1.121 24 N HN 0.361 nan 8.380 nan 0.000 0.466 25 K N 1.665 121.840 120.400 -0.375 0.000 2.130 25 K HA 0.330 4.649 4.320 -0.001 0.000 0.268 25 K C -0.423 175.850 176.600 -0.545 0.000 0.983 25 K CA -0.456 55.648 56.287 -0.305 0.000 0.893 25 K CB 1.153 33.553 32.500 -0.167 0.000 1.066 25 K HN 0.483 nan 8.250 nan 0.000 0.450 26 H N 1.892 120.788 119.070 -0.291 0.000 2.572 26 H HA 0.264 4.819 4.556 -0.002 0.000 0.359 26 H C -2.439 172.809 175.328 -0.134 0.000 1.134 26 H CA -2.236 53.638 56.048 -0.289 0.000 1.187 26 H CB 1.834 31.276 29.762 -0.533 0.000 1.597 26 H HN 0.334 nan 8.280 nan 0.000 0.524 27 P HA -0.018 nan 4.420 nan 0.000 0.269 27 P C 0.372 177.699 177.300 0.044 0.000 1.209 27 P CA -0.318 62.793 63.100 0.020 0.000 0.776 27 P CB 0.656 32.363 31.700 0.012 0.000 0.876 28 I N 3.198 123.790 120.570 0.038 0.000 2.775 28 I HA -0.131 4.038 4.170 -0.001 0.000 0.290 28 I C 1.038 177.172 176.117 0.027 0.000 1.203 28 I CA 0.934 62.261 61.300 0.044 0.000 1.433 28 I CB -0.916 37.118 38.000 0.057 0.000 1.354 28 I HN 0.608 nan 8.210 nan 0.000 0.579 29 N N 1.901 120.593 118.700 -0.013 0.000 2.782 29 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 29 N C 0.073 175.557 175.510 -0.043 0.000 1.101 29 N CA 1.093 54.114 53.050 -0.047 0.000 0.764 29 N CB -1.129 37.379 38.487 0.034 0.000 1.122 29 N HN 0.814 nan 8.380 nan 0.000 0.561 30 S N -0.907 114.788 115.700 -0.009 0.000 2.593 30 S HA 0.590 5.060 4.470 -0.001 0.000 0.297 30 S C -0.229 174.430 174.600 0.099 0.000 1.112 30 S CA -0.679 57.559 58.200 0.064 0.000 1.043 30 S CB 3.374 66.648 63.200 0.125 0.000 1.054 30 S HN 0.160 nan 8.310 nan 0.000 0.516 31 E N 1.332 121.596 120.200 0.106 0.000 2.195 31 E HA 0.514 4.863 4.350 -0.001 0.000 0.271 31 E C -1.622 175.123 176.600 0.242 0.000 0.923 31 E CA -0.763 55.669 56.400 0.053 0.000 0.790 31 E CB 1.603 31.270 29.700 -0.054 0.000 1.155 31 E HN 0.855 nan 8.360 nan 0.000 0.402 32 W N 2.213 123.449 121.300 -0.107 0.000 3.083 32 W HA 0.485 5.144 4.660 -0.002 0.000 0.333 32 W C -1.222 175.257 176.519 -0.067 0.000 1.217 32 W CA -0.830 56.485 57.345 -0.050 0.000 1.170 32 W CB 0.568 30.037 29.460 0.015 0.000 1.437 32 W HN 0.248 nan 8.180 nan 0.000 0.557 33 Q N 2.102 121.959 119.800 0.096 0.000 2.245 33 Q HA 0.422 4.762 4.340 -0.001 0.000 0.256 33 Q C 0.490 176.566 176.000 0.128 0.000 0.942 33 Q CA -0.687 55.104 55.803 -0.019 0.000 0.896 33 Q CB 2.206 30.950 28.738 0.009 0.000 1.272 33 Q HN 0.609 nan 8.270 nan 0.000 0.442 34 T N -2.250 112.324 114.554 0.033 0.000 2.865 34 T HA 0.171 4.520 4.350 -0.001 0.000 0.302 34 T C 0.259 175.020 174.700 0.102 0.000 1.078 34 T CA -0.590 61.593 62.100 0.138 0.000 0.942 34 T CB 0.478 69.389 68.868 0.072 0.000 1.387 34 T HN 0.390 nan 8.240 nan 0.000 0.557 35 D N 0.941 121.402 120.400 0.102 0.000 2.388 35 D HA 0.123 4.763 4.640 -0.001 0.000 0.221 35 D C 0.501 176.842 176.300 0.069 0.000 1.133 35 D CA 0.017 54.062 54.000 0.076 0.000 0.831 35 D CB -0.172 40.672 40.800 0.073 0.000 0.962 35 D HN 0.669 nan 8.370 nan 0.000 0.502 36 N N -0.141 118.599 118.700 0.066 0.000 2.588 36 N HA -0.025 4.714 4.740 -0.001 0.000 0.298 36 N C -0.199 175.350 175.510 0.064 0.000 1.718 36 N CA -0.456 52.637 53.050 0.072 0.000 0.888 36 N CB -0.890 37.637 38.487 0.066 0.000 1.389 36 N HN -0.167 nan 8.380 nan 0.000 0.491 37 c N 0.491 119.126 118.600 0.058 0.000 4.300 37 c HA -0.149 4.420 4.570 -0.001 0.000 0.304 37 c C 0.001 174.091 174.090 0.000 0.000 1.367 37 c CA 0.476 56.835 56.329 0.049 0.000 2.032 37 c CB -2.544 40.042 42.510 0.127 0.000 1.285 37 c HN 0.614 nan 8.230 nan 0.000 0.737 38 E N -1.012 119.159 120.200 -0.047 0.000 2.312 38 E HA 0.627 4.977 4.350 -0.001 0.000 0.267 38 E C -0.107 176.369 176.600 -0.207 0.000 0.894 38 E CA -0.444 55.880 56.400 -0.126 0.000 0.773 38 E CB 1.934 31.543 29.700 -0.151 0.000 1.241 38 E HN 0.250 nan 8.360 nan 0.000 0.432 39 T N 0.756 115.148 114.554 -0.270 0.000 2.770 39 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 39 T C -0.858 173.511 174.700 -0.553 0.000 0.988 39 T CA -0.351 61.531 62.100 -0.364 0.000 0.957 39 T CB 0.035 68.758 68.868 -0.241 0.000 0.930 39 T HN 0.489 nan 8.240 nan 0.000 0.443 40 c N 3.782 121.840 118.600 -0.902 0.000 2.529 40 c HA 0.865 5.434 4.570 -0.001 0.000 0.329 40 c C 0.220 173.647 174.090 -1.105 0.000 1.194 40 c CA -0.582 55.048 56.329 -1.165 0.000 1.779 40 c CB 1.571 43.001 42.510 -1.800 0.000 2.322 40 c HN 0.961 nan 8.230 nan 0.000 0.500 41 T N 0.948 115.052 114.554 -0.750 0.000 2.881 41 T HA 0.351 4.700 4.350 -0.001 0.000 0.290 41 T C -0.702 173.747 174.700 -0.418 0.000 1.000 41 T CA -0.296 61.489 62.100 -0.524 0.000 0.978 41 T CB 1.173 69.760 68.868 -0.469 0.000 0.997 41 T HN 0.859 nan 8.240 nan 0.000 0.443 42 c N 5.417 123.892 118.600 -0.208 0.000 2.285 42 c HA 0.763 5.333 4.570 -0.001 0.000 0.335 42 c C -0.961 172.951 174.090 -0.296 0.000 1.267 42 c CA -0.483 55.810 56.329 -0.060 0.000 1.762 42 c CB -1.868 40.740 42.510 0.163 0.000 2.365 42 c HN 0.833 nan 8.230 nan 0.000 0.527 43 Y N 2.894 123.256 120.300 0.105 0.000 2.598 43 Y HA 0.416 4.964 4.550 -0.003 0.000 0.340 43 Y C 1.293 177.243 175.900 0.083 0.000 1.038 43 Y CA -0.669 57.484 58.100 0.088 0.000 1.100 43 Y CB 0.760 39.272 38.460 0.087 0.000 1.281 43 Y HN 0.684 nan 8.280 nan 0.000 0.488 44 E N 0.582 120.934 120.200 0.252 0.000 2.095 44 E HA -0.250 4.099 4.350 -0.001 0.000 0.212 44 E C 1.645 178.332 176.600 0.146 0.000 1.044 44 E CA 3.059 59.554 56.400 0.157 0.000 0.857 44 E CB -0.293 29.483 29.700 0.126 0.000 0.764 44 E HN 0.782 nan 8.360 nan 0.000 0.462 45 T N -2.821 111.828 114.554 0.158 0.000 3.054 45 T HA 0.196 4.545 4.350 -0.001 0.000 0.255 45 T C 0.181 174.971 174.700 0.150 0.000 1.035 45 T CA 0.120 62.293 62.100 0.121 0.000 0.941 45 T CB -0.065 68.849 68.868 0.077 0.000 1.026 45 T HN 0.351 nan 8.240 nan 0.000 0.533 46 E N 0.361 120.697 120.200 0.226 0.000 2.423 46 E HA 0.643 4.993 4.350 -0.001 0.000 0.280 46 E C -1.774 175.021 176.600 0.326 0.000 1.030 46 E CA -1.294 55.262 56.400 0.261 0.000 0.812 46 E CB 1.279 31.139 29.700 0.268 0.000 1.313 46 E HN 0.211 nan 8.360 nan 0.000 0.456 47 I N 1.691 122.411 120.570 0.251 0.000 2.465 47 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 47 I C -0.632 175.483 176.117 -0.003 0.000 1.014 47 I CA -0.794 60.599 61.300 0.155 0.000 1.093 47 I CB 2.141 40.235 38.000 0.157 0.000 1.267 47 I HN 0.673 nan 8.210 nan 0.000 0.431 48 S N 4.457 120.014 115.700 -0.239 0.000 2.503 48 S HA 0.731 5.200 4.470 -0.001 0.000 0.301 48 S C -0.892 173.241 174.600 -0.779 0.000 1.087 48 S CA -0.617 57.137 58.200 -0.744 0.000 1.042 48 S CB 1.719 64.225 63.200 -1.156 0.000 1.043 48 S HN 0.628 nan 8.310 nan 0.000 0.489 49 c N 2.397 120.351 118.600 -1.077 0.000 2.498 49 c HA 0.780 5.349 4.570 -0.001 0.000 0.316 49 c C -0.229 173.423 174.090 -0.729 0.000 1.209 49 c CA -0.557 55.218 56.329 -0.923 0.000 1.518 49 c CB 0.267 42.183 42.510 -0.989 0.000 2.147 49 c HN 1.050 nan 8.230 nan 0.000 0.483 50 c N 1.472 119.795 118.600 -0.462 0.000 2.563 50 c HA 0.687 5.256 4.570 -0.001 0.000 0.314 50 c C 0.571 174.551 174.090 -0.184 0.000 1.199 50 c CA -0.366 55.796 56.329 -0.278 0.000 1.564 50 c CB 1.497 43.881 42.510 -0.210 0.000 2.173 50 c HN 0.910 nan 8.230 nan 0.000 0.485 51 T N 1.261 115.756 114.554 -0.099 0.000 2.919 51 T HA 0.276 4.625 4.350 -0.001 0.000 0.302 51 T C 0.777 175.457 174.700 -0.034 0.000 1.031 51 T CA 0.040 62.111 62.100 -0.048 0.000 1.127 51 T CB 0.192 69.061 68.868 0.001 0.000 0.952 51 T HN 0.559 nan 8.240 nan 0.000 0.540 52 L N 4.334 125.547 121.223 -0.017 0.000 2.592 52 L HA 0.246 4.586 4.340 -0.001 0.000 0.227 52 L C 0.317 177.214 176.870 0.045 0.000 1.127 52 L CA -0.106 54.733 54.840 -0.003 0.000 0.884 52 L CB 0.361 42.412 42.059 -0.014 0.000 1.065 52 L HN 0.393 nan 8.230 nan 0.000 0.457 53 V N -0.163 119.802 119.914 0.085 0.000 2.406 53 V HA 0.119 4.239 4.120 -0.001 0.000 0.272 53 V C 0.548 176.763 176.094 0.202 0.000 1.043 53 V CA -0.146 62.256 62.300 0.169 0.000 0.915 53 V CB 1.313 33.256 31.823 0.201 0.000 0.988 53 V HN 0.084 nan 8.190 nan 0.000 0.466 54 S N 3.794 119.635 115.700 0.235 0.000 2.439 54 S HA 0.316 4.786 4.470 -0.001 0.000 0.282 54 S C 0.275 175.212 174.600 0.562 0.000 1.170 54 S CA -0.429 57.952 58.200 0.301 0.000 1.054 54 S CB 0.257 63.534 63.200 0.128 0.000 0.956 54 S HN 0.839 nan 8.310 nan 0.000 0.490 55 T N 8.379 123.171 114.554 0.397 0.000 2.728 55 T HA 0.367 4.717 4.350 -0.001 0.000 0.296 55 T C -2.519 172.199 174.700 0.030 0.000 0.940 55 T CA -1.180 61.007 62.100 0.144 0.000 1.013 55 T CB 1.140 70.022 68.868 0.022 0.000 0.912 55 T HN 0.472 nan 8.240 nan 0.000 0.484 56 P HA 0.152 nan 4.420 nan 0.000 0.276 56 P C 0.593 177.738 177.300 -0.259 0.000 1.235 56 P CA -0.288 62.380 63.100 -0.719 0.000 0.772 56 P CB 1.158 32.151 31.700 -1.180 0.000 0.871 57 V N 0.415 120.213 119.914 -0.193 0.000 3.497 57 V HA 0.466 4.585 4.120 -0.001 0.000 0.272 57 V C 0.755 176.703 176.094 -0.244 0.000 1.474 57 V CA 0.520 62.727 62.300 -0.155 0.000 1.025 57 V CB 0.155 31.910 31.823 -0.114 0.000 0.820 57 V HN 0.523 nan 8.190 nan 0.000 0.437 58 G N 1.286 109.977 108.800 -0.181 0.000 2.588 58 G HA2 0.692 4.652 3.960 -0.001 0.000 0.312 58 G HA3 0.692 4.652 3.960 -0.001 0.000 0.312 58 G C -1.030 173.827 174.900 -0.071 0.000 1.257 58 G CA -0.370 44.619 45.100 -0.186 0.000 0.994 58 G HN 0.775 nan 8.290 nan 0.000 0.498 59 Y N -0.804 119.399 120.300 -0.161 0.000 2.779 59 Y HA 0.524 5.073 4.550 -0.001 0.000 0.340 59 Y C -1.156 174.688 175.900 -0.095 0.000 1.252 59 Y CA -1.800 56.220 58.100 -0.134 0.000 1.072 59 Y CB 0.942 39.299 38.460 -0.172 0.000 1.343 59 Y HN 0.275 nan 8.280 nan 0.000 0.450 60 D N 1.730 122.211 120.400 0.136 0.000 2.367 60 D HA 0.127 4.767 4.640 -0.001 0.000 0.255 60 D C 0.319 176.681 176.300 0.103 0.000 1.300 60 D CA 0.259 54.293 54.000 0.056 0.000 0.959 60 D CB 0.782 41.622 40.800 0.066 0.000 1.064 60 D HN 0.661 nan 8.370 nan 0.000 0.509 61 K N 2.256 122.619 120.400 -0.063 0.000 2.365 61 K HA -0.069 4.251 4.320 -0.001 0.000 0.199 61 K C 0.898 177.514 176.600 0.026 0.000 1.045 61 K CA 0.448 56.718 56.287 -0.028 0.000 0.962 61 K CB 0.479 32.876 32.500 -0.173 0.000 0.759 61 K HN 0.441 nan 8.250 nan 0.000 0.469 62 D N 1.044 121.450 120.400 0.009 0.000 2.084 62 D HA -0.106 4.533 4.640 -0.001 0.000 0.196 62 D C 1.359 177.677 176.300 0.030 0.000 0.985 62 D CA 1.119 55.127 54.000 0.013 0.000 0.826 62 D CB -0.048 40.752 40.800 0.001 0.000 0.978 62 D HN 0.176 nan 8.370 nan 0.000 0.456 63 N N -0.573 118.151 118.700 0.040 0.000 2.282 63 N HA 0.037 4.777 4.740 -0.001 0.000 0.185 63 N C -0.000 175.538 175.510 0.046 0.000 1.099 63 N CA 0.101 53.173 53.050 0.037 0.000 0.878 63 N CB 0.973 39.477 38.487 0.028 0.000 0.993 63 N HN 0.137 nan 8.380 nan 0.000 0.481 64 c N 0.826 119.475 118.600 0.081 0.000 2.707 64 c HA 0.553 5.122 4.570 -0.001 0.000 0.313 64 c C -0.258 173.886 174.090 0.091 0.000 1.209 64 c CA -0.926 55.441 56.329 0.063 0.000 1.635 64 c CB 1.981 44.525 42.510 0.055 0.000 2.206 64 c HN 0.347 nan 8.230 nan 0.000 0.485 65 Q N 1.388 121.182 119.800 -0.009 0.000 2.456 65 Q HA 0.691 5.031 4.340 -0.001 0.000 0.283 65 Q C -1.176 174.740 176.000 -0.140 0.000 1.084 65 Q CA -0.798 55.007 55.803 0.004 0.000 0.801 65 Q CB 1.711 30.472 28.738 0.038 0.000 1.434 65 Q HN 0.856 nan 8.270 nan 0.000 0.419 66 R N 1.542 121.977 120.500 -0.108 0.000 2.474 66 R HA 0.697 5.036 4.340 -0.001 0.000 0.295 66 R C -0.982 175.418 176.300 0.167 0.000 0.980 66 R CA -0.604 55.452 56.100 -0.075 0.000 0.934 66 R CB 0.870 31.040 30.300 -0.217 0.000 1.101 66 R HN 0.665 nan 8.270 nan 0.000 0.469 67 I N 3.252 123.978 120.570 0.260 0.000 2.499 67 I HA 0.282 4.451 4.170 -0.001 0.000 0.288 67 I C -0.887 175.391 176.117 0.268 0.000 1.048 67 I CA -1.098 60.347 61.300 0.242 0.000 1.062 67 I CB 1.881 39.947 38.000 0.110 0.000 1.238 67 I HN 0.550 nan 8.210 nan 0.000 0.426 68 F N 7.064 126.995 119.950 -0.032 0.000 2.427 68 F HA 0.355 4.881 4.527 -0.002 0.000 0.352 68 F C -0.028 175.652 175.800 -0.201 0.000 1.100 68 F CA -0.501 57.261 58.000 -0.396 0.000 1.191 68 F CB 0.637 39.367 39.000 -0.449 0.000 1.128 68 F HN 0.265 nan 8.300 nan 0.000 0.533 69 K N 7.189 127.077 120.400 -0.853 0.000 2.414 69 K HA 0.116 4.436 4.320 -0.001 0.000 0.251 69 K C 0.687 176.652 176.600 -1.058 0.000 1.037 69 K CA -0.437 55.431 56.287 -0.699 0.000 0.980 69 K CB 1.606 33.898 32.500 -0.346 0.000 1.280 69 K HN 0.737 nan 8.250 nan 0.000 0.451 70 K N 2.565 122.331 120.400 -1.057 0.000 2.044 70 K HA -0.217 4.102 4.320 -0.001 0.000 0.210 70 K C 1.692 178.069 176.600 -0.371 0.000 1.049 70 K CA 1.989 57.816 56.287 -0.767 0.000 0.927 70 K CB 0.303 32.663 32.500 -0.233 0.000 0.713 70 K HN 0.499 nan 8.250 nan 0.000 0.443 71 E N 0.230 120.271 120.200 -0.264 0.000 2.209 71 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 71 E C 0.420 176.936 176.600 -0.140 0.000 0.993 71 E CA 1.403 57.712 56.400 -0.151 0.000 0.819 71 E CB -0.140 29.490 29.700 -0.117 0.000 0.745 71 E HN 0.395 nan 8.360 nan 0.000 0.477 72 D N -0.241 120.042 120.400 -0.195 0.000 2.431 72 D HA 0.125 4.764 4.640 -0.001 0.000 0.213 72 D C -0.155 176.069 176.300 -0.126 0.000 1.130 72 D CA -0.089 53.829 54.000 -0.137 0.000 0.834 72 D CB -0.089 40.635 40.800 -0.126 0.000 0.985 72 D HN 0.116 nan 8.370 nan 0.000 0.504 73 c N 1.851 120.352 118.600 -0.165 0.000 3.886 73 c HA -0.205 4.364 4.570 -0.001 0.000 0.295 73 c C 0.699 174.811 174.090 0.037 0.000 1.411 73 c CA 0.959 57.273 56.329 -0.025 0.000 2.059 73 c CB -2.433 40.098 42.510 0.035 0.000 1.329 73 c HN 0.465 nan 8.230 nan 0.000 0.670 74 K N -1.813 118.536 120.400 -0.085 0.000 2.548 74 K HA 0.753 5.073 4.320 -0.001 0.000 0.282 74 K C -1.176 175.438 176.600 0.023 0.000 1.006 74 K CA -0.983 55.343 56.287 0.063 0.000 0.892 74 K CB 1.197 33.717 32.500 0.033 0.000 1.499 74 K HN 0.017 nan 8.250 nan 0.000 0.433 75 Y N 0.765 121.241 120.300 0.294 0.000 2.387 75 Y HA 0.477 5.026 4.550 -0.002 0.000 0.330 75 Y C 0.352 176.382 175.900 0.216 0.000 1.133 75 Y CA -0.837 57.431 58.100 0.280 0.000 1.152 75 Y CB 1.510 40.161 38.460 0.318 0.000 1.215 75 Y HN 0.549 nan 8.280 nan 0.000 0.466 76 I N -0.591 120.153 120.570 0.291 0.000 2.750 76 I HA 0.832 5.001 4.170 -0.001 0.000 0.308 76 I C -1.313 174.863 176.117 0.098 0.000 1.016 76 I CA -1.154 60.258 61.300 0.187 0.000 1.098 76 I CB 1.855 39.910 38.000 0.092 0.000 1.279 76 I HN 0.204 nan 8.210 nan 0.000 0.454 77 V N 4.919 124.831 119.914 -0.002 0.000 2.482 77 V HA 0.636 4.755 4.120 -0.001 0.000 0.295 77 V C -0.108 175.915 176.094 -0.119 0.000 1.026 77 V CA -0.461 61.724 62.300 -0.191 0.000 0.856 77 V CB 1.445 33.010 31.823 -0.430 0.000 1.001 77 V HN 0.753 nan 8.190 nan 0.000 0.424 78 V N 1.055 120.907 119.914 -0.103 0.000 3.159 78 V HA 0.665 4.784 4.120 -0.001 0.000 0.308 78 V C -0.414 175.662 176.094 -0.031 0.000 1.190 78 V CA -1.081 61.194 62.300 -0.043 0.000 1.037 78 V CB 2.117 33.932 31.823 -0.013 0.000 1.060 78 V HN 0.758 nan 8.190 nan 0.000 0.437 79 E N 1.020 121.214 120.200 -0.010 0.000 2.376 79 E HA 0.173 4.522 4.350 -0.001 0.000 0.266 79 E C 0.381 176.985 176.600 0.007 0.000 1.009 79 E CA -0.158 56.243 56.400 0.002 0.000 0.902 79 E CB 1.335 31.039 29.700 0.006 0.000 0.972 79 E HN 0.614 nan 8.360 nan 0.000 0.439 80 K N 2.767 123.175 120.400 0.014 0.000 2.063 80 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 80 K C 1.874 178.482 176.600 0.014 0.000 1.048 80 K CA 1.610 57.907 56.287 0.017 0.000 0.928 80 K CB -0.071 32.443 32.500 0.023 0.000 0.713 80 K HN 0.419 nan 8.250 nan 0.000 0.442 81 K N 0.340 120.748 120.400 0.013 0.000 2.439 81 K HA -0.083 4.237 4.320 -0.001 0.000 0.197 81 K C -0.167 176.438 176.600 0.009 0.000 1.041 81 K CA 1.122 57.415 56.287 0.011 0.000 0.970 81 K CB 0.251 32.757 32.500 0.010 0.000 0.773 81 K HN -0.070 nan 8.250 nan 0.000 0.479 82 D N -0.056 120.349 120.400 0.009 0.000 2.349 82 D HA 0.168 4.808 4.640 -0.001 0.000 0.224 82 D C -2.584 173.720 176.300 0.007 0.000 1.323 82 D CA -1.517 52.487 54.000 0.007 0.000 0.917 82 D CB 1.594 42.398 40.800 0.007 0.000 1.524 82 D HN -0.222 nan 8.370 nan 0.000 0.505 83 P HA -0.019 nan 4.420 nan 0.000 0.236 83 P C 0.711 178.014 177.300 0.005 0.000 1.172 83 P CA 0.746 63.850 63.100 0.006 0.000 0.759 83 P CB 0.234 31.939 31.700 0.009 0.000 0.843 84 K N -0.932 119.471 120.400 0.005 0.000 2.459 84 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 84 K C 0.341 176.945 176.600 0.006 0.000 1.030 84 K CA 0.511 56.801 56.287 0.005 0.000 1.026 84 K CB 0.170 32.672 32.500 0.004 0.000 0.809 84 K HN 0.069 nan 8.250 nan 0.000 0.504 85 K N 1.481 121.885 120.400 0.006 0.000 2.185 85 K HA 0.218 4.537 4.320 -0.001 0.000 0.269 85 K C -0.311 176.292 176.600 0.005 0.000 0.987 85 K CA -0.244 56.047 56.287 0.007 0.000 0.865 85 K CB 1.733 34.237 32.500 0.007 0.000 1.090 85 K HN -0.183 nan 8.250 nan 0.000 0.450 86 T N 1.778 116.337 114.554 0.009 0.000 2.882 86 T HA 0.304 4.654 4.350 -0.001 0.000 0.287 86 T C 0.259 174.962 174.700 0.005 0.000 0.992 86 T CA -0.407 61.698 62.100 0.009 0.000 1.076 86 T CB 0.567 69.449 68.868 0.023 0.000 0.961 86 T HN 0.511 nan 8.240 nan 0.000 0.490 87 c N 2.209 120.803 118.600 -0.011 0.000 2.345 87 c HA 0.755 5.324 4.570 -0.001 0.000 0.370 87 c C 1.044 175.137 174.090 0.006 0.000 1.209 87 c CA -0.972 55.352 56.329 -0.008 0.000 2.133 87 c CB 1.048 43.540 42.510 -0.030 0.000 2.293 87 c HN 0.996 nan 8.230 nan 0.000 0.544 88 S N 0.422 116.136 115.700 0.024 0.000 2.554 88 S HA 0.663 5.133 4.470 -0.001 0.000 0.278 88 S C -0.943 173.677 174.600 0.032 0.000 1.242 88 S CA -0.436 57.791 58.200 0.044 0.000 1.051 88 S CB 0.747 63.976 63.200 0.049 0.000 0.986 88 S HN 0.538 nan 8.310 nan 0.000 0.502 89 V N 3.683 123.621 119.914 0.041 0.000 2.384 89 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 89 V C 1.108 177.211 176.094 0.016 0.000 1.020 89 V CA -0.214 62.055 62.300 -0.052 0.000 0.850 89 V CB 1.206 32.831 31.823 -0.329 0.000 0.987 89 V HN 1.137 nan 8.190 nan 0.000 0.436 90 S N 2.515 118.211 115.700 -0.006 0.000 2.501 90 S HA 0.170 4.639 4.470 -0.001 0.000 0.220 90 S C 0.441 175.059 174.600 0.029 0.000 0.997 90 S CA 0.109 58.325 58.200 0.026 0.000 0.919 90 S CB 0.224 63.430 63.200 0.010 0.000 0.778 90 S HN 0.797 nan 8.310 nan 0.000 0.523 91 E N -0.528 119.641 120.200 -0.051 0.000 2.287 91 E HA 0.416 4.765 4.350 -0.001 0.000 0.274 91 E C -2.108 174.430 176.600 -0.104 0.000 0.896 91 E CA -0.741 55.655 56.400 -0.007 0.000 0.788 91 E CB 1.112 30.804 29.700 -0.013 0.000 1.244 91 E HN 0.367 nan 8.360 nan 0.000 0.408 92 W N 4.052 125.371 121.300 0.031 0.000 2.639 92 W HA 0.645 5.308 4.660 0.005 0.000 0.347 92 W C -0.175 176.356 176.519 0.021 0.000 1.067 92 W CA -0.467 56.895 57.345 0.029 0.000 1.218 92 W CB 1.232 30.713 29.460 0.035 0.000 1.393 92 W HN 0.346 nan 8.180 nan 0.000 0.557 93 I N 3.060 123.792 120.570 0.271 0.000 2.647 93 I HA 0.526 4.696 4.170 -0.001 0.000 0.295 93 I C -0.672 175.545 176.117 0.166 0.000 1.078 93 I CA -0.960 60.438 61.300 0.164 0.000 1.048 93 I CB 2.036 40.088 38.000 0.088 0.000 1.239 93 I HN 0.411 nan 8.210 nan 0.000 0.421 94 I N 0.000 120.641 120.570 0.118 0.000 2.984 94 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 94 I CA 0.000 61.358 61.300 0.097 0.000 1.566 94 I CB 0.000 38.051 38.000 0.085 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494