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 2gyc_1_U DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.513 177.584 -0.118 0.000 1.274 1 A CA 0.000 51.966 52.037 -0.119 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 H N 1.877 120.948 119.070 0.001 0.000 2.801 2 H HA 0.571 5.127 4.556 -0.000 0.000 0.377 2 H C 0.328 175.657 175.328 0.002 0.000 1.304 2 H CA 0.494 56.543 56.048 0.001 0.000 1.451 2 H CB 0.298 30.061 29.762 0.002 0.000 1.474 2 H HN 0.633 nan 8.280 nan 0.000 0.620 3 K N 0.147 120.688 120.400 0.236 0.000 2.139 3 K HA 0.516 4.836 4.320 -0.000 0.000 0.243 3 K C -0.891 175.853 176.600 0.240 0.000 0.983 3 K CA -0.983 55.395 56.287 0.152 0.000 0.890 3 K CB 1.743 34.291 32.500 0.080 0.000 1.090 3 K HN 0.936 nan 8.250 nan 0.000 0.445 4 K N -1.854 118.626 120.400 0.132 0.000 2.499 4 K HA 0.639 4.959 4.320 -0.000 0.000 0.284 4 K C -1.493 175.141 176.600 0.057 0.000 1.039 4 K CA -0.352 56.001 56.287 0.109 0.000 0.873 4 K CB -0.157 32.434 32.500 0.151 0.000 1.545 4 K HN 0.970 nan 8.250 nan 0.000 0.402 5 A N -0.126 122.720 122.820 0.043 0.000 1.848 5 A HA 0.248 4.568 4.320 -0.000 0.000 0.241 5 A C 0.646 178.244 177.584 0.023 0.000 1.341 5 A CA 0.471 52.525 52.037 0.028 0.000 0.706 5 A CB -2.253 16.762 19.000 0.024 0.000 1.189 5 A HN 1.570 nan 8.150 nan 0.000 0.259 6 G N 0.544 109.355 108.800 0.019 0.000 2.562 6 G HA2 0.675 4.634 3.960 -0.000 0.000 0.233 6 G HA3 0.675 4.634 3.960 -0.000 0.000 0.233 6 G C 0.837 175.745 174.900 0.013 0.000 1.266 6 G CA 0.762 45.871 45.100 0.015 0.000 0.852 6 G HN 2.685 nan 8.290 nan 0.000 0.581 7 G N -0.484 108.323 108.800 0.013 0.000 2.328 7 G HA2 0.483 4.443 3.960 -0.000 0.000 0.295 7 G HA3 0.483 4.443 3.960 -0.000 0.000 0.295 7 G C 0.210 175.117 174.900 0.011 0.000 1.413 7 G CA 0.354 45.461 45.100 0.011 0.000 0.817 7 G HN 0.788 nan 8.290 nan 0.000 0.546 8 S N -0.936 114.770 115.700 0.010 0.000 2.110 8 S HA 0.306 4.776 4.470 -0.000 0.000 0.152 8 S C 1.885 176.492 174.600 0.011 0.000 1.404 8 S CA 1.125 59.332 58.200 0.010 0.000 2.390 8 S CB -0.457 62.749 63.200 0.009 0.000 0.276 8 S HN 0.850 nan 8.310 nan 0.000 0.349 9 T N 0.865 115.425 114.554 0.011 0.000 5.323 9 T HA 0.283 4.633 4.350 -0.000 0.000 0.341 9 T C 0.946 175.652 174.700 0.010 0.000 0.998 9 T CA -0.116 61.991 62.100 0.011 0.000 1.043 9 T CB -0.057 68.818 68.868 0.011 0.000 1.660 9 T HN 0.421 nan 8.240 nan 0.000 0.395 10 R N 0.358 120.863 120.500 0.009 0.000 2.490 10 R HA 0.208 4.548 4.340 -0.000 0.000 0.410 10 R C -0.756 175.547 176.300 0.005 0.000 0.876 10 R CA -0.120 55.984 56.100 0.007 0.000 1.061 10 R CB -0.501 29.803 30.300 0.007 0.000 1.553 10 R HN 0.672 nan 8.270 nan 0.000 0.593 11 N N -1.085 117.619 118.700 0.006 0.000 4.019 11 N HA -0.193 4.547 4.740 -0.000 0.000 0.317 11 N C -0.493 175.019 175.510 0.004 0.000 2.165 11 N CA 1.483 54.535 53.050 0.004 0.000 3.106 11 N CB -0.206 38.283 38.487 0.004 0.000 0.259 11 N HN 0.468 nan 8.380 nan 0.000 0.849 12 G N 1.811 110.613 108.800 0.004 0.000 3.310 12 G HA2 0.693 4.653 3.960 -0.000 0.000 0.174 12 G HA3 0.693 4.653 3.960 -0.000 0.000 0.174 12 G C -0.305 174.596 174.900 0.002 0.000 1.097 12 G CA 0.280 45.382 45.100 0.003 0.000 0.795 12 G HN 0.871 nan 8.290 nan 0.000 0.670 13 R N 0.196 120.697 120.500 0.002 0.000 3.310 13 R HA 0.353 4.693 4.340 -0.000 0.000 0.214 13 R C -1.203 175.098 176.300 0.002 0.000 1.680 13 R CA -0.249 55.852 56.100 0.001 0.000 0.927 13 R CB -0.885 29.415 30.300 0.000 0.000 2.186 13 R HN 0.516 nan 8.270 nan 0.000 0.538 14 D N 0.737 121.137 120.400 0.001 0.000 2.249 14 D HA 0.176 4.816 4.640 -0.000 0.000 0.246 14 D C -0.732 175.569 176.300 0.003 0.000 1.114 14 D CA -0.452 53.550 54.000 0.002 0.000 0.854 14 D CB 1.084 41.885 40.800 0.001 0.000 1.132 14 D HN 0.376 nan 8.370 nan 0.000 0.461 15 S N 1.821 117.524 115.700 0.005 0.000 2.626 15 S HA -0.065 4.405 4.470 -0.000 0.000 0.303 15 S C 0.394 174.997 174.600 0.005 0.000 1.256 15 S CA 0.038 58.242 58.200 0.006 0.000 1.069 15 S CB 0.501 63.707 63.200 0.009 0.000 0.807 15 S HN 0.477 nan 8.310 nan 0.000 0.500 16 E N 2.194 122.397 120.200 0.005 0.000 2.267 16 E HA 0.546 4.896 4.350 -0.000 0.000 0.241 16 E C -0.859 175.744 176.600 0.005 0.000 0.950 16 E CA -0.441 55.961 56.400 0.003 0.000 0.776 16 E CB 0.634 30.334 29.700 0.000 0.000 1.207 16 E HN 0.699 nan 8.360 nan 0.000 0.436 17 A N 3.689 126.513 122.820 0.006 0.000 2.589 17 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 17 A C -0.837 176.751 177.584 0.007 0.000 1.062 17 A CA -0.785 51.257 52.037 0.009 0.000 0.686 17 A CB 1.436 20.446 19.000 0.016 0.000 1.282 17 A HN 0.283 nan 8.150 nan 0.000 0.404 18 K N 0.221 120.625 120.400 0.006 0.000 1.995 18 K HA 0.673 4.992 4.320 -0.000 0.000 0.244 18 K C -0.577 176.027 176.600 0.007 0.000 1.045 18 K CA -0.677 55.612 56.287 0.003 0.000 0.905 18 K CB 0.844 33.342 32.500 -0.003 0.000 1.543 18 K HN 0.640 nan 8.250 nan 0.000 0.609 19 R N 1.343 121.844 120.500 0.002 0.000 2.570 19 R HA 0.244 4.584 4.340 -0.000 0.000 0.246 19 R C -0.290 176.007 176.300 -0.006 0.000 1.417 19 R CA -0.118 55.986 56.100 0.007 0.000 1.525 19 R CB 0.077 30.387 30.300 0.016 0.000 1.403 19 R HN 0.449 nan 8.270 nan 0.000 0.754 20 L N -1.651 119.562 121.223 -0.017 0.000 2.464 20 L HA 0.799 5.139 4.340 -0.000 0.000 0.264 20 L C 0.625 177.464 176.870 -0.051 0.000 1.199 20 L CA -0.005 54.815 54.840 -0.033 0.000 0.818 20 L CB 0.716 42.756 42.059 -0.032 0.000 1.102 20 L HN 0.367 nan 8.230 nan 0.000 0.473 21 G N 1.483 110.241 108.800 -0.069 0.000 2.943 21 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.250 21 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.250 21 G C 0.106 174.939 174.900 -0.113 0.000 0.996 21 G CA -0.263 44.768 45.100 -0.115 0.000 1.248 21 G HN 0.640 nan 8.290 nan 0.000 0.589 22 V N 1.729 121.600 119.914 -0.073 0.000 2.380 22 V HA -0.143 3.977 4.120 -0.000 0.000 0.251 22 V C 2.068 178.161 176.094 -0.002 0.000 1.063 22 V CA 2.494 64.788 62.300 -0.011 0.000 1.055 22 V CB -0.519 31.305 31.823 0.002 0.000 0.657 22 V HN 0.945 nan 8.190 nan 0.000 0.455 23 K N -0.594 119.730 120.400 -0.125 0.000 3.148 23 K HA -0.276 4.044 4.320 -0.000 0.000 0.267 23 K C 0.898 177.447 176.600 -0.085 0.000 0.996 23 K CA 0.944 57.049 56.287 -0.303 0.000 0.737 23 K CB -1.079 31.121 32.500 -0.500 0.000 1.308 23 K HN 0.566 nan 8.250 nan 0.000 0.470 24 R N -0.829 119.717 120.500 0.077 0.000 2.471 24 R HA 0.224 4.564 4.340 -0.000 0.000 0.326 24 R C -0.317 175.975 176.300 -0.013 0.000 0.875 24 R CA -0.096 56.050 56.100 0.076 0.000 1.102 24 R CB 0.710 31.103 30.300 0.155 0.000 1.749 24 R HN 0.117 nan 8.270 nan 0.000 0.487 25 F N -1.265 118.675 119.950 -0.016 0.000 3.342 25 F HA 0.518 5.045 4.527 -0.000 0.000 0.323 25 F C 0.930 176.753 175.800 0.038 0.000 1.398 25 F CA -0.963 57.044 58.000 0.011 0.000 1.025 25 F CB 0.278 39.276 39.000 -0.003 0.000 1.638 25 F HN -0.130 nan 8.300 nan 0.000 0.473 26 G N -0.141 108.832 108.800 0.287 0.000 2.378 26 G HA2 0.446 4.406 3.960 -0.000 0.000 0.255 26 G HA3 0.446 4.406 3.960 -0.000 0.000 0.255 26 G C -0.567 174.425 174.900 0.153 0.000 1.270 26 G CA 0.031 45.245 45.100 0.189 0.000 0.876 26 G HN 0.826 nan 8.290 nan 0.000 0.521 27 G N 1.646 110.560 108.800 0.189 0.000 2.782 27 G HA2 0.446 4.406 3.960 -0.000 0.000 0.280 27 G HA3 0.446 4.406 3.960 -0.000 0.000 0.280 27 G C -0.649 174.384 174.900 0.222 0.000 1.526 27 G CA -0.536 44.654 45.100 0.149 0.000 1.083 27 G HN 0.612 nan 8.290 nan 0.000 0.552 28 E N 1.505 121.783 120.200 0.130 0.000 2.373 28 E HA 0.353 4.703 4.350 -0.000 0.000 0.267 28 E C 0.682 177.352 176.600 0.117 0.000 1.032 28 E CA -0.051 56.418 56.400 0.116 0.000 0.889 28 E CB 0.639 30.380 29.700 0.069 0.000 0.984 28 E HN 0.270 nan 8.360 nan 0.000 0.425 29 S N 2.458 118.224 115.700 0.111 0.000 2.643 29 S HA 0.188 4.658 4.470 -0.000 0.000 0.329 29 S C -0.394 174.232 174.600 0.044 0.000 1.193 29 S CA -0.201 58.048 58.200 0.081 0.000 1.293 29 S CB -0.412 62.808 63.200 0.033 0.000 1.205 29 S HN 0.390 nan 8.310 nan 0.000 0.550 30 V N 4.170 124.108 119.914 0.040 0.000 3.230 30 V HA 0.461 4.581 4.120 -0.000 0.000 0.302 30 V C -1.221 174.876 176.094 0.005 0.000 1.421 30 V CA -1.567 60.743 62.300 0.016 0.000 1.065 30 V CB 1.883 33.713 31.823 0.013 0.000 1.097 30 V HN 0.704 nan 8.190 nan 0.000 0.460 31 L N 2.322 123.544 121.223 -0.001 0.000 2.562 31 L HA 0.632 4.972 4.340 -0.000 0.000 0.271 31 L C 0.309 177.166 176.870 -0.022 0.000 1.167 31 L CA 0.373 55.210 54.840 -0.005 0.000 0.917 31 L CB 0.283 42.342 42.059 -0.000 0.000 1.187 31 L HN 0.750 nan 8.230 nan 0.000 0.482 32 A N 4.243 127.038 122.820 -0.041 0.000 2.807 32 A HA 0.696 5.016 4.320 -0.000 0.000 0.307 32 A C 0.837 178.386 177.584 -0.057 0.000 1.532 32 A CA 0.417 52.400 52.037 -0.090 0.000 1.215 32 A CB -0.785 18.102 19.000 -0.187 0.000 1.127 32 A HN 1.507 nan 8.150 nan 0.000 0.543 33 G N -0.263 108.518 108.800 -0.033 0.000 2.381 33 G HA2 0.394 4.354 3.960 -0.000 0.000 0.672 33 G HA3 0.394 4.354 3.960 -0.000 0.000 0.672 33 G C -0.550 174.354 174.900 0.006 0.000 1.324 33 G CA -0.168 44.929 45.100 -0.006 0.000 0.975 33 G HN 1.695 nan 8.290 nan 0.000 0.593 34 S N -0.880 114.829 115.700 0.014 0.000 2.652 34 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 34 S C -0.061 174.553 174.600 0.024 0.000 1.172 34 S CA 0.609 58.819 58.200 0.016 0.000 1.009 34 S CB 1.268 64.471 63.200 0.005 0.000 1.094 34 S HN 2.128 nan 8.310 nan 0.000 0.471 35 I N 5.091 125.682 120.570 0.035 0.000 3.912 35 I HA 0.613 4.783 4.170 -0.000 0.000 0.272 35 I C -1.414 174.731 176.117 0.047 0.000 1.082 35 I CA 0.247 61.572 61.300 0.042 0.000 1.353 35 I CB 0.534 38.567 38.000 0.055 0.000 1.892 35 I HN 0.603 nan 8.210 nan 0.000 0.394 36 I N 1.018 121.629 120.570 0.068 0.000 2.619 36 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 36 I C -0.960 175.161 176.117 0.006 0.000 1.100 36 I CA -0.940 60.393 61.300 0.055 0.000 1.043 36 I CB 1.825 39.916 38.000 0.153 0.000 1.239 36 I HN -0.012 nan 8.210 nan 0.000 0.420 37 V N 7.809 127.678 119.914 -0.075 0.000 3.083 37 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 37 V C -0.520 175.433 176.094 -0.236 0.000 1.077 37 V CA -0.273 61.962 62.300 -0.108 0.000 1.073 37 V CB 0.637 32.407 31.823 -0.090 0.000 1.081 37 V HN 0.906 nan 8.190 nan 0.000 0.474 38 R N 2.713 123.112 120.500 -0.168 0.000 1.592 38 R HA -0.096 4.244 4.340 -0.000 0.000 0.402 38 R C -0.823 175.378 176.300 -0.166 0.000 1.261 38 R CA 0.708 56.690 56.100 -0.197 0.000 0.987 38 R CB -1.705 28.423 30.300 -0.287 0.000 3.043 38 R HN 1.048 nan 8.270 nan 0.000 0.493 39 Q N 1.163 120.973 119.800 0.017 0.000 2.837 39 Q HA 0.517 4.856 4.340 -0.000 0.000 0.239 39 Q C -1.563 174.499 176.000 0.102 0.000 1.001 39 Q CA -0.328 55.577 55.803 0.171 0.000 0.960 39 Q CB 1.170 30.132 28.738 0.373 0.000 1.923 39 Q HN 0.570 nan 8.270 nan 0.000 0.471 40 R N 0.496 121.054 120.500 0.098 0.000 2.906 40 R HA 0.962 5.302 4.340 -0.000 0.000 0.258 40 R C 0.172 176.503 176.300 0.050 0.000 1.156 40 R CA -0.122 56.011 56.100 0.055 0.000 0.996 40 R CB 1.272 31.593 30.300 0.034 0.000 1.259 40 R HN 0.978 nan 8.270 nan 0.000 0.462 41 G N -0.538 108.278 108.800 0.028 0.000 2.793 41 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.197 41 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.197 41 G C -0.367 174.543 174.900 0.017 0.000 2.112 41 G CA -0.234 44.881 45.100 0.025 0.000 1.556 41 G HN 0.894 nan 8.290 nan 0.000 0.534 42 T N 0.955 115.526 114.554 0.027 0.000 2.871 42 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 42 T C 0.866 175.551 174.700 -0.025 0.000 0.998 42 T CA 1.106 63.225 62.100 0.033 0.000 1.162 42 T CB 1.393 70.298 68.868 0.062 0.000 0.947 42 T HN 0.789 nan 8.240 nan 0.000 0.536 43 K N 1.474 121.822 120.400 -0.086 0.000 2.373 43 K HA 0.469 4.789 4.320 -0.000 0.000 0.200 43 K C -0.377 175.748 176.600 -0.792 0.000 1.054 43 K CA -0.150 55.895 56.287 -0.403 0.000 1.065 43 K CB 0.380 32.597 32.500 -0.471 0.000 0.886 43 K HN 0.565 nan 8.250 nan 0.000 0.546 44 F N -0.914 119.129 119.950 0.154 0.000 3.413 44 F HA 0.218 4.745 4.527 -0.000 0.000 0.328 44 F C -0.544 175.498 175.800 0.403 0.000 1.209 44 F CA -1.731 56.411 58.000 0.237 0.000 0.930 44 F CB 0.150 39.148 39.000 -0.004 0.000 1.559 44 F HN -0.073 nan 8.300 nan 0.000 0.523 45 H N 1.036 120.537 119.070 0.718 0.000 3.026 45 H HA 0.532 5.088 4.556 -0.000 0.000 0.289 45 H C -0.411 175.099 175.328 0.304 0.000 1.022 45 H CA 0.086 56.399 56.048 0.442 0.000 1.477 45 H CB 0.715 30.747 29.762 0.450 0.000 1.510 45 H HN 0.682 nan 8.280 nan 0.000 0.535 46 A N 4.144 127.026 122.820 0.103 0.000 2.573 46 A HA 0.348 4.668 4.320 -0.000 0.000 0.269 46 A C 0.946 178.595 177.584 0.109 0.000 0.901 46 A CA -0.125 51.885 52.037 -0.045 0.000 1.066 46 A CB -0.459 18.561 19.000 0.034 0.000 1.221 46 A HN 0.940 nan 8.150 nan 0.000 0.483 47 G N 0.941 109.937 108.800 0.327 0.000 2.363 47 G HA2 0.512 4.472 3.960 -0.000 0.000 0.285 47 G HA3 0.512 4.472 3.960 -0.000 0.000 0.285 47 G C 0.144 175.106 174.900 0.103 0.000 1.084 47 G CA 0.779 46.020 45.100 0.235 0.000 1.216 47 G HN 1.414 nan 8.290 nan 0.000 0.429 48 A N 3.007 125.865 122.820 0.064 0.000 2.599 48 A HA 0.630 4.950 4.320 -0.000 0.000 0.281 48 A C -0.598 176.995 177.584 0.016 0.000 1.137 48 A CA -0.804 51.252 52.037 0.031 0.000 0.767 48 A CB 1.259 20.270 19.000 0.020 0.000 1.266 48 A HN 0.685 nan 8.150 nan 0.000 0.420 49 N N 0.887 119.592 118.700 0.008 0.000 2.262 49 N HA 0.556 5.296 4.740 -0.000 0.000 0.295 49 N C -0.327 175.180 175.510 -0.005 0.000 1.161 49 N CA -0.320 52.728 53.050 -0.002 0.000 0.767 49 N CB 2.158 40.645 38.487 -0.001 0.000 1.499 49 N HN 0.943 nan 8.380 nan 0.000 0.476 50 V N 0.936 120.844 119.914 -0.010 0.000 2.584 50 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 50 V C 1.063 177.153 176.094 -0.007 0.000 1.035 50 V CA 0.765 63.060 62.300 -0.009 0.000 1.172 50 V CB -0.642 31.174 31.823 -0.012 0.000 0.896 50 V HN 0.985 nan 8.190 nan 0.000 0.486 51 G N 2.168 110.965 108.800 -0.006 0.000 2.288 51 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.227 51 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.227 51 G C 0.380 175.277 174.900 -0.005 0.000 1.339 51 G CA 0.115 45.212 45.100 -0.005 0.000 1.057 51 G HN 1.385 nan 8.290 nan 0.000 0.470 52 C N 1.515 120.811 119.300 -0.006 0.000 2.437 52 C HA 0.535 4.994 4.460 -0.000 0.000 0.283 52 C C 1.732 176.718 174.990 -0.007 0.000 1.424 52 C CA 2.247 61.261 59.018 -0.007 0.000 1.782 52 C CB -1.863 25.872 27.740 -0.009 0.000 1.833 52 C HN 2.539 nan 8.230 nan 0.000 0.532 53 G N -0.338 108.458 108.800 -0.007 0.000 2.331 53 G HA2 0.324 4.284 3.960 -0.000 0.000 0.479 53 G HA3 0.324 4.284 3.960 -0.000 0.000 0.479 53 G C -1.131 173.761 174.900 -0.014 0.000 1.262 53 G CA -0.135 44.961 45.100 -0.005 0.000 1.029 53 G HN 0.693 nan 8.290 nan 0.000 0.487 54 R N -0.076 120.417 120.500 -0.013 0.000 2.728 54 R HA 0.632 4.972 4.340 -0.000 0.000 0.274 54 R C -1.886 174.393 176.300 -0.034 0.000 1.032 54 R CA 0.204 56.277 56.100 -0.045 0.000 0.866 54 R CB 1.486 31.769 30.300 -0.028 0.000 1.263 54 R HN 1.369 nan 8.270 nan 0.000 0.475 55 D N 0.210 120.508 120.400 -0.170 0.000 2.755 55 D HA 0.350 4.990 4.640 -0.000 0.000 0.277 55 D C -1.120 174.795 176.300 -0.642 0.000 1.261 55 D CA -0.527 53.375 54.000 -0.164 0.000 0.759 55 D CB 1.277 42.003 40.800 -0.124 0.000 1.279 55 D HN 0.508 nan 8.370 nan 0.000 0.420 56 H N -1.490 117.169 119.070 -0.685 0.000 2.905 56 H HA 0.753 5.309 4.556 -0.000 0.000 0.280 56 H C -0.978 173.880 175.328 -0.783 0.000 1.445 56 H CA -0.201 55.495 56.048 -0.585 0.000 1.165 56 H CB 1.726 31.329 29.762 -0.265 0.000 1.857 56 H HN 0.707 nan 8.280 nan 0.000 0.567 57 T N 0.271 114.719 114.554 -0.177 0.000 2.686 57 T HA 0.383 4.733 4.350 -0.000 0.000 0.308 57 T C -1.512 173.283 174.700 0.157 0.000 1.667 57 T CA -0.172 61.907 62.100 -0.035 0.000 0.987 57 T CB 0.489 69.305 68.868 -0.086 0.000 1.652 57 T HN 0.835 nan 8.240 nan 0.000 0.496 58 L N 1.847 123.174 121.223 0.174 0.000 4.547 58 L HA 0.169 4.509 4.340 -0.000 0.000 0.575 58 L C -0.702 176.433 176.870 0.442 0.000 1.002 58 L CA 1.004 55.956 54.840 0.187 0.000 0.607 58 L CB -1.877 40.201 42.059 0.033 0.000 0.414 58 L HN 1.601 nan 8.230 nan 0.000 1.116 59 F N 1.412 121.355 119.950 -0.011 0.000 3.026 59 F HA 0.607 5.134 4.527 -0.000 0.000 0.273 59 F C -0.378 175.469 175.800 0.078 0.000 0.852 59 F CA -1.304 56.721 58.000 0.042 0.000 1.326 59 F CB -0.747 38.295 39.000 0.070 0.000 1.505 59 F HN 1.091 nan 8.300 nan 0.000 0.836 60 A N 3.516 126.297 122.820 -0.064 0.000 2.415 60 A HA 0.766 5.086 4.320 -0.000 0.000 0.309 60 A C -0.168 177.438 177.584 0.036 0.000 1.356 60 A CA -0.384 51.608 52.037 -0.075 0.000 0.998 60 A CB 0.510 19.510 19.000 0.001 0.000 1.145 60 A HN 0.690 nan 8.150 nan 0.000 0.545 61 K N 1.718 122.172 120.400 0.091 0.000 2.592 61 K HA 0.502 4.822 4.320 -0.000 0.000 0.265 61 K C -0.486 176.221 176.600 0.178 0.000 1.006 61 K CA 0.210 56.584 56.287 0.146 0.000 0.907 61 K CB 1.173 33.758 32.500 0.142 0.000 1.309 61 K HN 0.926 nan 8.250 nan 0.000 0.452 62 A N 3.795 126.702 122.820 0.145 0.000 2.546 62 A HA 0.366 4.686 4.320 -0.000 0.000 0.243 62 A C 0.037 177.468 177.584 -0.254 0.000 1.063 62 A CA 1.288 53.305 52.037 -0.034 0.000 0.757 62 A CB -0.125 18.902 19.000 0.045 0.000 0.991 62 A HN 0.890 nan 8.150 nan 0.000 0.503 63 D N 0.077 120.134 120.400 -0.571 0.000 10.847 63 D HA 0.013 4.653 4.640 -0.000 0.000 0.350 63 D C -0.063 176.082 176.300 -0.257 0.000 3.129 63 D CA 1.830 55.603 54.000 -0.379 0.000 2.659 63 D CB -0.682 40.017 40.800 -0.168 0.000 1.194 63 D HN 1.892 nan 8.370 nan 0.000 0.939 64 G N 1.914 110.622 108.800 -0.154 0.000 3.705 64 G HA2 0.329 4.289 3.960 -0.000 0.000 0.237 64 G HA3 0.329 4.289 3.960 -0.000 0.000 0.237 64 G C -0.201 174.700 174.900 0.002 0.000 3.926 64 G CA 0.222 45.310 45.100 -0.019 0.000 0.492 64 G HN 0.507 nan 8.290 nan 0.000 0.257 65 K N -0.207 120.189 120.400 -0.007 0.000 2.229 65 K HA 0.610 4.930 4.320 -0.000 0.000 0.250 65 K C 0.779 177.397 176.600 0.029 0.000 1.016 65 K CA -0.490 55.807 56.287 0.016 0.000 0.866 65 K CB 0.416 32.928 32.500 0.019 0.000 1.028 65 K HN 0.422 nan 8.250 nan 0.000 0.514 66 V N -0.462 119.481 119.914 0.049 0.000 3.602 66 V HA 0.163 4.283 4.120 -0.000 0.000 0.285 66 V C 0.609 176.748 176.094 0.075 0.000 1.187 66 V CA -0.421 61.913 62.300 0.056 0.000 0.940 66 V CB 1.584 33.450 31.823 0.071 0.000 1.250 66 V HN 0.735 nan 8.190 nan 0.000 0.455 67 K N 0.027 120.483 120.400 0.093 0.000 2.044 67 K HA 0.348 4.668 4.320 -0.000 0.000 0.204 67 K C -0.142 176.602 176.600 0.240 0.000 1.045 67 K CA 1.456 57.814 56.287 0.118 0.000 0.951 67 K CB -0.029 32.532 32.500 0.102 0.000 0.738 67 K HN 0.448 nan 8.250 nan 0.000 0.443 68 F N -0.646 119.312 119.950 0.014 0.000 4.047 68 F HA 0.037 4.564 4.527 -0.000 0.000 0.308 68 F C -1.444 174.366 175.800 0.017 0.000 0.906 68 F CA -1.336 56.672 58.000 0.013 0.000 0.781 68 F CB 0.117 39.123 39.000 0.010 0.000 1.828 68 F HN -0.002 nan 8.300 nan 0.000 0.440 69 E N 2.099 121.838 120.200 -0.767 0.000 2.443 69 E HA 0.443 4.793 4.350 -0.000 0.000 0.310 69 E C 0.024 176.515 176.600 -0.182 0.000 1.202 69 E CA 0.577 56.665 56.400 -0.519 0.000 1.301 69 E CB -0.432 28.831 29.700 -0.729 0.000 1.104 69 E HN 0.742 nan 8.360 nan 0.000 0.487 70 V N -1.410 118.466 119.914 -0.063 0.000 5.704 70 V HA 0.323 4.443 4.120 -0.000 0.000 0.094 70 V C -0.358 175.743 176.094 0.010 0.000 0.856 70 V CA -1.060 61.240 62.300 -0.001 0.000 1.342 70 V CB -0.165 31.688 31.823 0.049 0.000 2.430 70 V HN 0.041 nan 8.190 nan 0.000 0.384 71 K N 2.584 123.007 120.400 0.039 0.000 2.054 71 K HA 0.548 4.868 4.320 -0.000 0.000 0.242 71 K C 0.556 177.198 176.600 0.070 0.000 1.157 71 K CA 0.918 57.238 56.287 0.054 0.000 1.079 71 K CB -0.594 31.954 32.500 0.079 0.000 1.331 71 K HN 1.418 nan 8.250 nan 0.000 0.317 72 G N 3.772 112.597 108.800 0.041 0.000 2.370 72 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.295 72 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.295 72 G C -1.225 173.700 174.900 0.041 0.000 1.045 72 G CA -0.304 44.824 45.100 0.047 0.000 1.199 72 G HN 0.445 nan 8.290 nan 0.000 0.513 73 P HA -0.054 nan 4.420 nan 0.000 0.223 73 P C 0.886 178.183 177.300 -0.005 0.000 1.151 73 P CA 0.820 63.910 63.100 -0.016 0.000 0.787 73 P CB 0.287 31.924 31.700 -0.104 0.000 0.788 74 K N 1.158 121.555 120.400 -0.005 0.000 2.440 74 K HA 0.084 4.404 4.320 -0.000 0.000 0.270 74 K C 0.407 177.019 176.600 0.020 0.000 0.980 74 K CA 0.240 56.528 56.287 0.002 0.000 0.953 74 K CB 0.016 32.516 32.500 0.000 0.000 0.925 74 K HN 0.081 nan 8.250 nan 0.000 0.497 75 N N 3.121 121.834 118.700 0.021 0.000 2.476 75 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 75 N C 0.002 175.531 175.510 0.032 0.000 0.970 75 N CA -0.450 52.621 53.050 0.034 0.000 0.938 75 N CB 1.200 39.709 38.487 0.037 0.000 1.144 75 N HN 0.308 nan 8.380 nan 0.000 0.500 76 R N 1.708 122.222 120.500 0.024 0.000 2.240 76 R HA 0.345 4.685 4.340 -0.000 0.000 0.123 76 R C 0.147 176.483 176.300 0.059 0.000 0.659 76 R CA 0.051 56.157 56.100 0.009 0.000 1.732 76 R CB 0.059 30.316 30.300 -0.071 0.000 0.775 76 R HN 0.424 nan 8.270 nan 0.000 0.653 77 K N 0.359 120.799 120.400 0.066 0.000 2.705 77 K HA 0.200 4.520 4.320 -0.000 0.000 0.238 77 K C -1.161 175.564 176.600 0.208 0.000 0.996 77 K CA -0.424 55.949 56.287 0.144 0.000 1.007 77 K CB 1.018 33.580 32.500 0.103 0.000 1.206 77 K HN 0.334 nan 8.250 nan 0.000 0.488 78 F N 2.975 122.993 119.950 0.113 0.000 1.479 78 F HA -0.303 4.224 4.527 -0.000 0.000 0.125 78 F C -1.066 174.597 175.800 -0.228 0.000 0.185 78 F CA 0.647 58.537 58.000 -0.183 0.000 0.413 78 F CB 0.113 38.934 39.000 -0.297 0.000 1.450 78 F HN 0.556 nan 8.300 nan 0.000 0.634 79 I N 2.572 122.068 120.570 -1.790 0.000 2.521 79 I HA 0.351 4.521 4.170 -0.000 0.000 0.303 79 I C -0.927 174.431 176.117 -1.265 0.000 1.920 79 I CA 0.480 61.093 61.300 -1.144 0.000 0.977 79 I CB 1.151 39.043 38.000 -0.180 0.000 1.596 79 I HN 0.976 nan 8.210 nan 0.000 0.568 80 S N 5.068 120.294 115.700 -0.791 0.000 2.973 80 S HA 0.670 5.140 4.470 -0.000 0.000 0.317 80 S C 0.654 175.150 174.600 -0.175 0.000 1.196 80 S CA -0.611 57.295 58.200 -0.491 0.000 0.894 80 S CB 0.843 63.786 63.200 -0.429 0.000 1.292 80 S HN 0.407 nan 8.310 nan 0.000 0.614 81 I N 1.578 122.094 120.570 -0.090 0.000 2.107 81 I HA 0.043 4.213 4.170 -0.000 0.000 0.204 81 I C 1.444 177.531 176.117 -0.051 0.000 1.033 81 I CA 1.842 63.121 61.300 -0.035 0.000 1.346 81 I CB -1.276 36.712 38.000 -0.019 0.000 1.111 81 I HN 0.824 nan 8.210 nan 0.000 0.395 82 E N -1.309 118.866 120.200 -0.040 0.000 2.560 82 E HA 0.365 4.715 4.350 -0.000 0.000 0.190 82 E C -0.275 176.314 176.600 -0.017 0.000 0.956 82 E CA 0.466 56.847 56.400 -0.032 0.000 1.515 82 E CB 1.123 30.806 29.700 -0.029 0.000 1.930 82 E HN 0.468 nan 8.360 nan 0.000 0.939 83 A N 2.275 125.087 122.820 -0.013 0.000 2.642 83 A HA 0.242 4.562 4.320 -0.000 0.000 0.261 83 A C -0.461 177.123 177.584 0.001 0.000 1.335 83 A CA -0.708 51.327 52.037 -0.002 0.000 1.073 83 A CB -0.228 18.770 19.000 -0.003 0.000 1.369 83 A HN 0.104 nan 8.150 nan 0.000 0.706 84 E N 0.000 120.203 120.200 0.005 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.406 56.400 0.011 0.000 0.976 84 E CB 0.000 29.711 29.700 0.018 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440