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_S DATA FIRST_RESID 3 DATA SEQUENCE KIRRDDEVIV LTGKDKGKRG KVKNVLSSGK VIVEGINLVK KHQKPVPALN DATA SEQUENCE QPGGIVEKEA AIQVSNVAIF NAATGKADRV GFRFEDGKKV RFFKSNSET 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.633 176.600 0.056 0.000 0.988 3 K CA 0.000 56.303 56.287 0.027 0.000 0.838 3 K CB 0.000 32.509 32.500 0.015 0.000 1.064 4 I N -0.232 120.370 120.570 0.055 0.000 2.392 4 I HA 0.601 4.771 4.170 0.000 0.000 0.295 4 I C -0.244 175.912 176.117 0.064 0.000 0.985 4 I CA -0.393 60.950 61.300 0.071 0.000 1.221 4 I CB 1.120 39.155 38.000 0.058 0.000 1.366 4 I HN 0.367 nan 8.210 nan 0.000 0.467 5 R N 3.838 124.387 120.500 0.082 0.000 2.919 5 R HA 0.463 4.803 4.340 0.000 0.000 0.260 5 R C 0.905 177.242 176.300 0.062 0.000 1.067 5 R CA -0.870 55.273 56.100 0.071 0.000 1.003 5 R CB 1.452 31.804 30.300 0.087 0.000 1.192 5 R HN 0.642 nan 8.270 nan 0.000 0.488 6 R N 0.630 121.159 120.500 0.050 0.000 2.161 6 R HA -0.057 4.283 4.340 0.000 0.000 0.213 6 R C -0.069 176.255 176.300 0.041 0.000 1.055 6 R CA 1.215 57.339 56.100 0.039 0.000 0.996 6 R CB -0.037 30.282 30.300 0.030 0.000 0.901 6 R HN 0.547 nan 8.270 nan 0.000 0.456 7 D N 1.330 121.763 120.400 0.055 0.000 2.676 7 D HA 0.062 4.702 4.640 0.000 0.000 0.239 7 D C -0.975 175.367 176.300 0.070 0.000 1.213 7 D CA -0.031 54.003 54.000 0.057 0.000 0.835 7 D CB 0.012 40.852 40.800 0.066 0.000 1.009 7 D HN 0.053 nan 8.370 nan 0.000 0.479 8 D N 0.109 120.543 120.400 0.056 0.000 2.547 8 D HA 0.241 4.881 4.640 0.000 0.000 0.231 8 D C -0.311 175.979 176.300 -0.017 0.000 1.099 8 D CA -0.531 53.488 54.000 0.031 0.000 0.901 8 D CB 1.589 42.449 40.800 0.101 0.000 1.478 8 D HN 0.159 nan 8.370 nan 0.000 0.471 9 E N 0.320 120.470 120.200 -0.084 0.000 2.231 9 E HA 0.540 4.890 4.350 0.000 0.000 0.277 9 E C -0.647 175.916 176.600 -0.062 0.000 0.999 9 E CA -0.838 55.519 56.400 -0.071 0.000 0.827 9 E CB 2.306 31.949 29.700 -0.094 0.000 1.101 9 E HN 0.054 nan 8.360 nan 0.000 0.393 10 V N 3.008 122.904 119.914 -0.030 0.000 2.960 10 V HA 0.426 4.546 4.120 0.000 0.000 0.315 10 V C -0.569 175.517 176.094 -0.013 0.000 1.087 10 V CA -0.929 61.363 62.300 -0.012 0.000 0.982 10 V CB 1.924 33.750 31.823 0.004 0.000 1.039 10 V HN 0.544 nan 8.190 nan 0.000 0.437 11 I N 2.791 123.358 120.570 -0.005 0.000 2.439 11 I HA 0.365 4.535 4.170 0.000 0.000 0.285 11 I C 0.030 176.147 176.117 -0.000 0.000 1.021 11 I CA -0.567 60.730 61.300 -0.005 0.000 1.091 11 I CB 1.519 39.516 38.000 -0.006 0.000 1.242 11 I HN 0.263 nan 8.210 nan 0.000 0.439 12 V N 7.006 126.919 119.914 -0.001 0.000 3.139 12 V HA 0.143 4.263 4.120 0.000 0.000 0.307 12 V C 1.185 177.279 176.094 -0.001 0.000 1.095 12 V CA 0.223 62.523 62.300 -0.000 0.000 1.160 12 V CB 1.365 33.187 31.823 -0.001 0.000 1.003 12 V HN 0.659 nan 8.190 nan 0.000 0.489 13 L N 1.101 122.324 121.223 -0.001 0.000 3.467 13 L HA 0.090 4.430 4.340 0.000 0.000 0.315 13 L C 1.575 178.444 176.870 -0.002 0.000 1.184 13 L CA 0.812 55.651 54.840 -0.002 0.000 1.124 13 L CB 0.658 42.716 42.059 -0.002 0.000 1.585 13 L HN 0.915 nan 8.230 nan 0.000 0.617 14 T N -3.294 111.260 114.554 -0.002 0.000 3.221 14 T HA 0.227 4.577 4.350 0.000 0.000 0.250 14 T C 1.207 175.906 174.700 -0.002 0.000 0.988 14 T CA 0.623 62.722 62.100 -0.002 0.000 1.163 14 T CB -0.392 68.475 68.868 -0.002 0.000 1.098 14 T HN 0.057 nan 8.240 nan 0.000 0.422 15 G N 2.211 111.010 108.800 -0.001 0.000 2.760 15 G HA2 0.176 4.136 3.960 0.000 0.000 0.236 15 G HA3 0.176 4.136 3.960 0.000 0.000 0.236 15 G C 0.798 175.697 174.900 -0.002 0.000 1.243 15 G CA 0.110 45.209 45.100 -0.001 0.000 0.850 15 G HN 0.839 nan 8.290 nan 0.000 0.595 16 K N -0.668 119.731 120.400 -0.002 0.000 2.442 16 K HA -0.077 4.243 4.320 0.000 0.000 0.199 16 K C 0.289 176.887 176.600 -0.003 0.000 1.044 16 K CA 1.563 57.848 56.287 -0.003 0.000 0.941 16 K CB 0.210 32.708 32.500 -0.003 0.000 0.759 16 K HN 0.359 nan 8.250 nan 0.000 0.472 17 D N 1.856 122.254 120.400 -0.003 0.000 2.395 17 D HA -0.004 4.636 4.640 0.000 0.000 0.226 17 D C -0.373 175.925 176.300 -0.003 0.000 1.146 17 D CA 0.046 54.044 54.000 -0.003 0.000 0.830 17 D CB 0.283 41.081 40.800 -0.003 0.000 0.958 17 D HN 0.278 nan 8.370 nan 0.000 0.501 18 K N 0.490 120.888 120.400 -0.003 0.000 2.436 18 K HA 0.156 4.476 4.320 0.000 0.000 0.282 18 K C 1.057 177.655 176.600 -0.003 0.000 1.044 18 K CA 0.815 57.100 56.287 -0.003 0.000 1.028 18 K CB 0.225 32.723 32.500 -0.003 0.000 0.919 18 K HN 0.210 nan 8.250 nan 0.000 0.474 19 G N 3.248 112.046 108.800 -0.003 0.000 2.218 19 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 19 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 19 G C -0.396 174.501 174.900 -0.005 0.000 0.994 19 G CA -0.384 44.714 45.100 -0.004 0.000 0.637 19 G HN 0.530 nan 8.290 nan 0.000 0.505 20 K N 1.148 121.545 120.400 -0.005 0.000 2.270 20 K HA 0.563 4.883 4.320 0.000 0.000 0.276 20 K C 0.699 177.295 176.600 -0.008 0.000 1.023 20 K CA -0.065 56.218 56.287 -0.006 0.000 0.955 20 K CB 0.914 33.411 32.500 -0.006 0.000 0.975 20 K HN 0.499 nan 8.250 nan 0.000 0.471 21 R N -0.072 120.423 120.500 -0.009 0.000 2.778 21 R HA 0.753 5.093 4.340 0.000 0.000 0.277 21 R C 0.037 176.329 176.300 -0.013 0.000 0.977 21 R CA -0.910 55.182 56.100 -0.013 0.000 0.950 21 R CB 2.035 32.326 30.300 -0.015 0.000 1.165 21 R HN 0.812 nan 8.270 nan 0.000 0.474 22 G N 0.815 109.605 108.800 -0.016 0.000 2.338 22 G HA2 0.134 4.094 3.960 0.000 0.000 0.295 22 G HA3 0.134 4.094 3.960 0.000 0.000 0.295 22 G C -1.886 173.005 174.900 -0.016 0.000 1.461 22 G CA -0.855 44.236 45.100 -0.014 0.000 0.817 22 G HN 0.420 nan 8.290 nan 0.000 0.556 23 K N -0.157 120.236 120.400 -0.011 0.000 2.087 23 K HA 0.634 4.954 4.320 0.000 0.000 0.255 23 K C -0.081 176.519 176.600 0.000 0.000 0.988 23 K CA -0.624 55.658 56.287 -0.008 0.000 0.915 23 K CB 1.545 34.043 32.500 -0.004 0.000 1.043 23 K HN 0.259 nan 8.250 nan 0.000 0.457 24 V N 4.982 124.900 119.914 0.007 0.000 2.415 24 V HA -0.018 4.102 4.120 0.000 0.000 0.267 24 V C 1.309 177.411 176.094 0.013 0.000 1.042 24 V CA -0.043 62.265 62.300 0.013 0.000 1.000 24 V CB 0.712 32.548 31.823 0.023 0.000 1.015 24 V HN 0.880 nan 8.190 nan 0.000 0.478 25 K N 5.700 126.106 120.400 0.010 0.000 1.973 25 K HA -0.100 4.220 4.320 0.000 0.000 0.212 25 K C 0.720 177.327 176.600 0.012 0.000 1.047 25 K CA 1.820 58.113 56.287 0.009 0.000 0.937 25 K CB -0.009 32.495 32.500 0.007 0.000 0.721 25 K HN 0.790 nan 8.250 nan 0.000 0.440 26 N N -1.882 116.826 118.700 0.013 0.000 2.859 26 N HA 0.223 4.963 4.740 0.000 0.000 0.250 26 N C -2.308 173.211 175.510 0.015 0.000 1.341 26 N CA -0.601 52.458 53.050 0.015 0.000 0.881 26 N CB 1.922 40.416 38.487 0.012 0.000 1.516 26 N HN -0.041 nan 8.380 nan 0.000 0.503 27 V N 3.333 123.257 119.914 0.017 0.000 2.448 27 V HA 0.614 4.734 4.120 0.000 0.000 0.295 27 V C -1.129 174.973 176.094 0.014 0.000 1.025 27 V CA -0.568 61.742 62.300 0.017 0.000 0.859 27 V CB 0.899 32.735 31.823 0.021 0.000 0.988 27 V HN 0.597 nan 8.190 nan 0.000 0.431 28 L N 4.829 126.059 121.223 0.012 0.000 2.375 28 L HA 0.509 4.849 4.340 0.000 0.000 0.268 28 L C 1.412 178.288 176.870 0.010 0.000 1.058 28 L CA -0.007 54.840 54.840 0.010 0.000 0.803 28 L CB 1.536 43.601 42.059 0.009 0.000 1.212 28 L HN 0.704 nan 8.230 nan 0.000 0.451 29 S N 0.001 115.707 115.700 0.009 0.000 2.803 29 S HA -0.058 4.412 4.470 0.000 0.000 0.226 29 S C 1.448 176.053 174.600 0.007 0.000 0.962 29 S CA 0.640 58.845 58.200 0.008 0.000 0.968 29 S CB -0.214 62.990 63.200 0.007 0.000 0.786 29 S HN 0.764 nan 8.310 nan 0.000 0.527 30 S N -0.122 115.582 115.700 0.008 0.000 2.503 30 S HA 0.430 4.900 4.470 0.000 0.000 0.215 30 S C 1.592 176.196 174.600 0.007 0.000 1.003 30 S CA 0.483 58.687 58.200 0.007 0.000 0.910 30 S CB 0.205 63.409 63.200 0.007 0.000 0.790 30 S HN 0.641 nan 8.310 nan 0.000 0.514 31 G N 1.308 110.113 108.800 0.009 0.000 2.232 31 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 31 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 31 G C -0.005 174.901 174.900 0.011 0.000 0.996 31 G CA -0.083 45.023 45.100 0.010 0.000 0.626 31 G HN 0.549 nan 8.290 nan 0.000 0.509 32 K N 0.483 120.888 120.400 0.010 0.000 2.202 32 K HA 0.581 4.901 4.320 0.000 0.000 0.264 32 K C 0.191 176.798 176.600 0.011 0.000 1.010 32 K CA 0.190 56.483 56.287 0.010 0.000 0.940 32 K CB 2.155 34.660 32.500 0.008 0.000 0.983 32 K HN 0.806 nan 8.250 nan 0.000 0.475 33 V N -0.185 119.736 119.914 0.012 0.000 2.686 33 V HA 0.424 4.544 4.120 0.000 0.000 0.306 33 V C -0.670 175.430 176.094 0.010 0.000 1.065 33 V CA -1.068 61.240 62.300 0.013 0.000 0.894 33 V CB 1.704 33.537 31.823 0.017 0.000 1.004 33 V HN 0.664 nan 8.190 nan 0.000 0.424 34 I N 5.595 126.171 120.570 0.009 0.000 2.315 34 I HA 0.578 4.748 4.170 0.000 0.000 0.291 34 I C -0.507 175.614 176.117 0.006 0.000 1.006 34 I CA -0.225 61.078 61.300 0.006 0.000 1.265 34 I CB 1.531 39.535 38.000 0.005 0.000 1.387 34 I HN 0.618 nan 8.210 nan 0.000 0.475 35 V N 7.840 127.756 119.914 0.004 0.000 2.472 35 V HA 0.258 4.378 4.120 0.000 0.000 0.290 35 V C 0.403 176.497 176.094 -0.001 0.000 1.037 35 V CA -0.885 61.416 62.300 0.002 0.000 0.908 35 V CB 1.490 33.313 31.823 0.001 0.000 0.985 35 V HN 0.625 nan 8.190 nan 0.000 0.454 36 E N 3.358 123.557 120.200 -0.001 0.000 2.311 36 E HA 0.326 4.676 4.350 0.000 0.000 0.247 36 E C 0.991 177.588 176.600 -0.005 0.000 1.215 36 E CA 0.819 57.217 56.400 -0.003 0.000 0.957 36 E CB -0.052 29.646 29.700 -0.003 0.000 1.020 36 E HN 1.010 nan 8.360 nan 0.000 0.461 37 G N 3.275 112.072 108.800 -0.006 0.000 3.967 37 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 37 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 37 G C 0.291 175.186 174.900 -0.007 0.000 1.127 37 G CA -0.779 44.317 45.100 -0.007 0.000 0.887 37 G HN 0.418 nan 8.290 nan 0.000 0.367 38 I N 3.769 124.336 120.570 -0.006 0.000 2.352 38 I HA 0.243 4.413 4.170 0.000 0.000 0.303 38 I C -0.188 175.925 176.117 -0.007 0.000 1.194 38 I CA -0.062 61.235 61.300 -0.005 0.000 1.518 38 I CB -0.445 37.553 38.000 -0.003 0.000 1.489 38 I HN 0.127 nan 8.210 nan 0.000 0.702 39 N N 4.947 123.641 118.700 -0.009 0.000 2.619 39 N HA 0.664 5.404 4.740 0.000 0.000 0.294 39 N C -1.039 174.462 175.510 -0.015 0.000 1.279 39 N CA -0.694 52.348 53.050 -0.012 0.000 0.867 39 N CB 2.461 40.938 38.487 -0.016 0.000 1.329 39 N HN 0.165 nan 8.380 nan 0.000 0.557 40 L N -0.106 121.106 121.223 -0.019 0.000 2.350 40 L HA 0.521 4.861 4.340 0.000 0.000 0.260 40 L C -1.278 175.572 176.870 -0.033 0.000 1.015 40 L CA -0.763 54.064 54.840 -0.021 0.000 0.821 40 L CB 1.998 44.047 42.059 -0.017 0.000 1.370 40 L HN 0.240 nan 8.230 nan 0.000 0.416 41 V N 3.894 123.787 119.914 -0.034 0.000 2.353 41 V HA 0.347 4.467 4.120 0.000 0.000 0.264 41 V C 0.531 176.591 176.094 -0.057 0.000 1.049 41 V CA -0.676 61.595 62.300 -0.048 0.000 0.896 41 V CB 0.293 32.094 31.823 -0.036 0.000 1.025 41 V HN 0.733 nan 8.190 nan 0.000 0.475 42 K N 3.256 123.598 120.400 -0.097 0.000 2.284 42 K HA 0.222 4.542 4.320 0.000 0.000 0.243 42 K C 1.083 177.634 176.600 -0.082 0.000 1.075 42 K CA -0.653 55.572 56.287 -0.103 0.000 0.868 42 K CB 0.398 32.778 32.500 -0.200 0.000 1.157 42 K HN 0.328 nan 8.250 nan 0.000 0.512 43 K N 1.381 121.780 120.400 -0.002 0.000 1.965 43 K HA -0.126 4.194 4.320 0.000 0.000 0.220 43 K C 1.662 178.311 176.600 0.082 0.000 1.046 43 K CA 1.680 58.018 56.287 0.084 0.000 0.974 43 K CB -0.917 31.693 32.500 0.184 0.000 0.738 43 K HN 0.712 nan 8.250 nan 0.000 0.444 44 H N 1.877 120.947 119.070 0.001 0.000 2.696 44 H HA 0.037 4.593 4.556 0.000 0.000 0.288 44 H C -0.209 175.119 175.328 0.001 0.000 1.096 44 H CA 0.421 56.469 56.048 0.001 0.000 1.202 44 H CB -1.346 28.416 29.762 0.001 0.000 1.279 44 H HN 0.322 nan 8.280 nan 0.000 0.630 45 Q N 0.712 120.431 119.800 -0.136 0.000 2.447 45 Q HA -0.193 4.147 4.340 0.000 0.000 0.348 45 Q C -1.078 174.815 176.000 -0.178 0.000 1.421 45 Q CA 0.587 56.314 55.803 -0.127 0.000 0.978 45 Q CB -0.660 28.050 28.738 -0.047 0.000 1.191 45 Q HN 0.608 nan 8.270 nan 0.000 0.371 46 K N 2.237 122.455 120.400 -0.303 0.000 2.339 46 K HA 0.338 4.658 4.320 0.000 0.000 0.264 46 K C -2.473 174.043 176.600 -0.139 0.000 0.986 46 K CA -2.134 54.013 56.287 -0.234 0.000 0.866 46 K CB 1.455 33.747 32.500 -0.347 0.000 1.103 46 K HN 0.057 nan 8.250 nan 0.000 0.441 47 P HA -0.055 nan 4.420 nan 0.000 0.238 47 P C -1.191 176.082 177.300 -0.044 0.000 1.434 47 P CA 0.244 63.312 63.100 -0.052 0.000 1.292 47 P CB 0.096 31.775 31.700 -0.034 0.000 1.804 48 V N 5.467 125.351 119.914 -0.050 0.000 2.577 48 V HA 0.363 4.483 4.120 0.000 0.000 0.303 48 V C -2.145 173.934 176.094 -0.025 0.000 1.042 48 V CA -2.335 59.945 62.300 -0.033 0.000 0.872 48 V CB 2.583 34.385 31.823 -0.035 0.000 0.998 48 V HN 0.235 nan 8.190 nan 0.000 0.423 49 P HA 0.510 nan 4.420 nan 0.000 0.271 49 P C -0.655 176.641 177.300 -0.007 0.000 1.216 49 P CA 0.242 63.336 63.100 -0.010 0.000 0.771 49 P CB 1.593 33.290 31.700 -0.006 0.000 0.864 50 A N 2.782 125.599 122.820 -0.007 0.000 2.549 50 A HA 0.482 4.802 4.320 0.000 0.000 0.291 50 A C -1.269 176.313 177.584 -0.003 0.000 1.034 50 A CA -0.646 51.389 52.037 -0.003 0.000 0.655 50 A CB 0.187 19.185 19.000 -0.002 0.000 1.299 50 A HN 0.314 nan 8.150 nan 0.000 0.427 51 L N 1.464 122.687 121.223 0.000 0.000 2.475 51 L HA 0.326 4.666 4.340 0.000 0.000 0.253 51 L C 0.862 177.732 176.870 0.000 0.000 1.198 51 L CA -0.168 54.673 54.840 0.000 0.000 0.814 51 L CB 0.359 42.419 42.059 0.002 0.000 1.134 51 L HN 0.767 nan 8.230 nan 0.000 0.478 52 N N 2.270 120.970 118.700 0.000 0.000 2.678 52 N HA 0.237 4.977 4.740 0.000 0.000 0.231 52 N C -1.257 174.255 175.510 0.002 0.000 1.038 52 N CA -0.578 52.473 53.050 0.001 0.000 0.932 52 N CB 1.041 39.527 38.487 -0.001 0.000 1.176 52 N HN 0.590 nan 8.380 nan 0.000 0.511 53 Q N 0.920 120.723 119.800 0.004 0.000 2.438 53 Q HA 0.396 4.736 4.340 0.000 0.000 0.272 53 Q C -3.178 172.826 176.000 0.006 0.000 0.994 53 Q CA -1.068 54.737 55.803 0.004 0.000 0.887 53 Q CB 0.768 29.509 28.738 0.004 0.000 1.432 53 Q HN 0.368 nan 8.270 nan 0.000 0.392 54 P HA 0.685 nan 4.420 nan 0.000 0.271 54 P C -0.153 177.152 177.300 0.008 0.000 1.218 54 P CA 0.343 63.448 63.100 0.008 0.000 0.780 54 P CB 0.978 32.682 31.700 0.007 0.000 0.901 55 G N -0.108 108.698 108.800 0.010 0.000 2.324 55 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 55 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 55 G C -0.122 174.785 174.900 0.011 0.000 1.297 55 G CA -0.163 44.943 45.100 0.009 0.000 0.853 55 G HN 0.652 nan 8.290 nan 0.000 0.535 56 G N -0.918 107.889 108.800 0.010 0.000 2.672 56 G HA2 0.422 4.382 3.960 0.000 0.000 0.200 56 G HA3 0.422 4.382 3.960 0.000 0.000 0.200 56 G C 0.270 175.178 174.900 0.014 0.000 1.819 56 G CA 0.515 45.621 45.100 0.011 0.000 0.902 56 G HN 0.948 nan 8.290 nan 0.000 0.512 57 I N 1.466 122.043 120.570 0.012 0.000 2.312 57 I HA 0.572 4.742 4.170 0.000 0.000 0.290 57 I C -0.950 175.174 176.117 0.012 0.000 1.008 57 I CA -0.260 61.048 61.300 0.014 0.000 1.226 57 I CB 0.751 38.758 38.000 0.012 0.000 1.371 57 I HN -0.022 nan 8.210 nan 0.000 0.468 58 V N 6.771 126.693 119.914 0.014 0.000 2.962 58 V HA 0.404 4.524 4.120 0.000 0.000 0.313 58 V C 0.229 176.329 176.094 0.011 0.000 1.099 58 V CA -1.047 61.259 62.300 0.011 0.000 0.971 58 V CB 2.044 33.873 31.823 0.010 0.000 1.028 58 V HN 0.605 nan 8.190 nan 0.000 0.430 59 E N 1.613 121.818 120.200 0.009 0.000 2.461 59 E HA 0.075 4.425 4.350 0.000 0.000 0.263 59 E C 0.004 176.609 176.600 0.008 0.000 1.143 59 E CA 0.316 56.721 56.400 0.008 0.000 0.994 59 E CB 0.602 30.306 29.700 0.007 0.000 0.973 59 E HN 0.540 nan 8.360 nan 0.000 0.457 60 K N 0.852 121.256 120.400 0.007 0.000 2.918 60 K HA 0.197 4.517 4.320 0.000 0.000 0.318 60 K C -0.065 176.537 176.600 0.004 0.000 0.995 60 K CA -0.610 55.680 56.287 0.005 0.000 1.187 60 K CB 0.144 32.647 32.500 0.006 0.000 1.413 60 K HN 0.618 nan 8.250 nan 0.000 0.556 61 E N -1.239 118.963 120.200 0.002 0.000 7.817 61 E HA -0.259 4.091 4.350 0.000 0.000 0.465 61 E C -0.505 176.096 176.600 0.001 0.000 0.577 61 E CA 0.348 56.749 56.400 0.002 0.000 1.011 61 E CB -0.227 29.475 29.700 0.004 0.000 0.978 61 E HN 0.669 nan 8.360 nan 0.000 0.274 62 A N 3.870 126.690 122.820 -0.000 0.000 2.208 62 A HA 0.471 4.792 4.320 0.000 0.000 0.209 62 A C 1.083 178.668 177.584 0.001 0.000 1.161 62 A CA 1.441 53.478 52.037 -0.001 0.000 0.782 62 A CB -0.319 18.680 19.000 -0.002 0.000 0.816 62 A HN 2.032 nan 8.150 nan 0.000 0.477 63 A N -1.076 121.745 122.820 0.003 0.000 2.165 63 A HA -0.099 4.221 4.320 0.000 0.000 0.272 63 A C -0.135 177.451 177.584 0.004 0.000 1.398 63 A CA 0.675 52.714 52.037 0.004 0.000 0.726 63 A CB -2.482 16.520 19.000 0.003 0.000 1.179 63 A HN 0.497 nan 8.150 nan 0.000 0.327 64 I N 0.794 121.366 120.570 0.005 0.000 2.797 64 I HA 0.480 4.650 4.170 0.000 0.000 0.310 64 I C 0.890 177.011 176.117 0.007 0.000 0.990 64 I CA 0.237 61.540 61.300 0.005 0.000 1.228 64 I CB 1.116 39.120 38.000 0.006 0.000 1.406 64 I HN 0.635 nan 8.210 nan 0.000 0.534 65 Q N 2.136 121.940 119.800 0.007 0.000 2.337 65 Q HA 0.380 4.720 4.340 0.000 0.000 0.266 65 Q C 0.351 176.357 176.000 0.010 0.000 1.023 65 Q CA -0.760 55.047 55.803 0.008 0.000 0.829 65 Q CB 2.358 31.099 28.738 0.005 0.000 1.306 65 Q HN 0.419 nan 8.270 nan 0.000 0.449 66 V N 1.054 120.975 119.914 0.012 0.000 3.186 66 V HA -0.229 3.891 4.120 0.000 0.000 0.270 66 V C 1.965 178.067 176.094 0.013 0.000 1.149 66 V CA 2.181 64.491 62.300 0.016 0.000 1.160 66 V CB -0.854 30.980 31.823 0.019 0.000 0.758 66 V HN 0.874 nan 8.190 nan 0.000 0.516 67 S N 1.689 117.394 115.700 0.008 0.000 2.425 67 S HA -0.104 4.366 4.470 0.000 0.000 0.225 67 S C 1.572 176.174 174.600 0.003 0.000 1.024 67 S CA 0.898 59.100 58.200 0.005 0.000 0.951 67 S CB -0.420 62.781 63.200 0.002 0.000 0.796 67 S HN 0.794 nan 8.310 nan 0.000 0.498 68 N N 2.038 120.740 118.700 0.004 0.000 2.230 68 N HA 0.085 4.825 4.740 0.000 0.000 0.202 68 N C 0.676 176.189 175.510 0.005 0.000 1.119 68 N CA 0.318 53.369 53.050 0.003 0.000 0.851 68 N CB -0.064 38.424 38.487 0.002 0.000 0.990 68 N HN 0.526 nan 8.380 nan 0.000 0.497 69 V N -1.891 118.028 119.914 0.009 0.000 3.596 69 V HA 0.838 4.959 4.120 0.000 0.000 0.288 69 V C 0.222 176.326 176.094 0.015 0.000 1.021 69 V CA -0.864 61.444 62.300 0.013 0.000 1.020 69 V CB 0.768 32.603 31.823 0.020 0.000 1.243 69 V HN 0.241 nan 8.190 nan 0.000 0.433 70 A N 0.565 123.398 122.820 0.021 0.000 2.684 70 A HA 0.729 5.049 4.320 0.000 0.000 0.289 70 A C -0.341 177.272 177.584 0.047 0.000 1.139 70 A CA -0.487 51.566 52.037 0.027 0.000 0.793 70 A CB 0.447 19.454 19.000 0.013 0.000 1.334 70 A HN 0.757 nan 8.150 nan 0.000 0.408 71 I N 0.197 120.822 120.570 0.092 0.000 5.513 71 I HA 0.382 4.552 4.170 0.000 0.000 0.233 71 I C 0.203 176.506 176.117 0.310 0.000 0.920 71 I CA 0.091 61.492 61.300 0.169 0.000 1.843 71 I CB 0.205 38.342 38.000 0.228 0.000 1.466 71 I HN 0.567 nan 8.210 nan 0.000 0.469 72 F N 3.080 123.144 119.950 0.189 0.000 2.449 72 F HA 0.403 4.930 4.527 0.000 0.000 0.344 72 F C -0.189 175.652 175.800 0.067 0.000 1.180 72 F CA -0.963 57.144 58.000 0.177 0.000 1.209 72 F CB 0.016 39.147 39.000 0.219 0.000 1.440 72 F HN 0.046 nan 8.300 nan 0.000 0.526 73 N N 3.154 121.731 118.700 -0.206 0.000 2.422 73 N HA 0.246 4.986 4.740 0.000 0.000 0.264 73 N C -0.231 175.033 175.510 -0.409 0.000 1.063 73 N CA 0.108 53.014 53.050 -0.241 0.000 0.959 73 N CB 1.638 40.057 38.487 -0.113 0.000 1.087 73 N HN 0.565 nan 8.380 nan 0.000 0.483 74 A N 3.032 125.610 122.820 -0.403 0.000 3.026 74 A HA 0.535 4.855 4.320 0.000 0.000 0.272 74 A C 0.162 177.629 177.584 -0.196 0.000 1.782 74 A CA -0.066 51.755 52.037 -0.360 0.000 1.451 74 A CB -0.868 17.974 19.000 -0.265 0.000 1.081 74 A HN 0.825 nan 8.150 nan 0.000 0.611 75 A N 0.401 123.117 122.820 -0.173 0.000 2.540 75 A HA 0.714 5.035 4.320 0.000 0.000 0.291 75 A C -0.038 177.496 177.584 -0.084 0.000 1.083 75 A CA -0.009 51.966 52.037 -0.104 0.000 0.650 75 A CB -0.048 18.903 19.000 -0.083 0.000 1.292 75 A HN 1.176 nan 8.150 nan 0.000 0.435 76 T N -0.294 114.227 114.554 -0.056 0.000 2.727 76 T HA 0.599 4.949 4.350 0.000 0.000 0.295 76 T C 0.369 175.048 174.700 -0.035 0.000 0.915 76 T CA 0.421 62.497 62.100 -0.040 0.000 1.066 76 T CB 0.484 69.335 68.868 -0.029 0.000 0.891 76 T HN 1.859 nan 8.240 nan 0.000 0.516 77 G N 1.758 110.539 108.800 -0.032 0.000 2.949 77 G HA2 0.477 4.437 3.960 0.000 0.000 0.285 77 G HA3 0.477 4.437 3.960 0.000 0.000 0.285 77 G C 0.020 174.910 174.900 -0.015 0.000 1.395 77 G CA -0.974 44.111 45.100 -0.025 0.000 0.901 77 G HN 0.577 nan 8.290 nan 0.000 0.519 78 K N -0.612 119.781 120.400 -0.011 0.000 2.379 78 K HA 0.421 4.742 4.320 0.000 0.000 0.194 78 K C 1.279 177.878 176.600 -0.003 0.000 1.031 78 K CA 0.466 56.749 56.287 -0.006 0.000 1.037 78 K CB -0.024 32.473 32.500 -0.005 0.000 0.824 78 K HN 0.584 nan 8.250 nan 0.000 0.516 79 A N 1.303 124.120 122.820 -0.004 0.000 2.387 79 A HA 0.063 4.383 4.320 0.000 0.000 0.251 79 A C -0.177 177.412 177.584 0.009 0.000 1.113 79 A CA 0.169 52.207 52.037 0.002 0.000 0.794 79 A CB 0.180 19.183 19.000 0.004 0.000 1.069 79 A HN 0.348 nan 8.150 nan 0.000 0.506 80 D N -1.096 119.312 120.400 0.014 0.000 3.389 80 D HA 0.236 4.876 4.640 0.000 0.000 0.214 80 D C 0.034 176.355 176.300 0.034 0.000 1.412 80 D CA -0.588 53.425 54.000 0.022 0.000 1.099 80 D CB 0.113 40.921 40.800 0.014 0.000 1.232 80 D HN 0.572 nan 8.370 nan 0.000 0.604 81 R N 0.595 121.110 120.500 0.024 0.000 2.694 81 R HA 0.384 4.724 4.340 0.000 0.000 0.268 81 R C -1.053 175.225 176.300 -0.037 0.000 1.061 81 R CA 0.047 56.157 56.100 0.017 0.000 1.133 81 R CB 0.430 30.739 30.300 0.015 0.000 1.020 81 R HN 0.111 nan 8.270 nan 0.000 0.475 82 V N 2.052 121.896 119.914 -0.116 0.000 2.888 82 V HA 0.397 4.517 4.120 0.000 0.000 0.309 82 V C 0.220 175.952 176.094 -0.603 0.000 1.114 82 V CA -0.803 61.307 62.300 -0.315 0.000 0.940 82 V CB 2.009 33.630 31.823 -0.337 0.000 1.021 82 V HN 1.006 nan 8.190 nan 0.000 0.426 83 G N 1.788 110.295 108.800 -0.487 0.000 2.467 83 G HA2 0.623 4.583 3.960 0.000 0.000 0.257 83 G HA3 0.623 4.583 3.960 0.000 0.000 0.257 83 G C -1.207 173.332 174.900 -0.600 0.000 1.227 83 G CA 0.194 45.068 45.100 -0.376 0.000 0.835 83 G HN 0.333 nan 8.290 nan 0.000 0.556 84 F N -1.139 118.917 119.950 0.178 0.000 2.922 84 F HA 0.584 5.111 4.527 0.000 0.000 0.345 84 F C 0.729 176.611 175.800 0.137 0.000 1.209 84 F CA -1.127 56.985 58.000 0.187 0.000 1.018 84 F CB 0.855 40.055 39.000 0.332 0.000 1.472 84 F HN 0.531 nan 8.300 nan 0.000 0.521 85 R N -0.240 120.328 120.500 0.113 0.000 2.919 85 R HA 0.014 4.354 4.340 0.000 0.000 0.271 85 R C -0.273 176.097 176.300 0.116 0.000 0.995 85 R CA 0.726 56.884 56.100 0.098 0.000 1.158 85 R CB 0.044 30.386 30.300 0.070 0.000 1.071 85 R HN 0.691 nan 8.270 nan 0.000 0.476 86 F N -0.526 119.394 119.950 -0.050 0.000 2.764 86 F HA 0.202 4.729 4.527 0.000 0.000 0.342 86 F C 1.273 177.042 175.800 -0.052 0.000 0.873 86 F CA -0.166 57.785 58.000 -0.081 0.000 1.086 86 F CB 0.249 39.183 39.000 -0.110 0.000 0.937 86 F HN 0.554 nan 8.300 nan 0.000 0.623 87 E N 0.947 121.290 120.200 0.240 0.000 2.396 87 E HA -0.236 4.114 4.350 0.000 0.000 0.200 87 E C 1.135 177.751 176.600 0.026 0.000 1.023 87 E CA 1.416 57.906 56.400 0.149 0.000 0.857 87 E CB -0.383 29.380 29.700 0.105 0.000 0.775 87 E HN 0.597 nan 8.360 nan 0.000 0.525 88 D N -0.739 119.645 120.400 -0.026 0.000 2.097 88 D HA -0.108 4.532 4.640 0.000 0.000 0.197 88 D C 1.554 177.796 176.300 -0.095 0.000 0.984 88 D CA 2.286 56.259 54.000 -0.044 0.000 0.826 88 D CB 0.100 40.882 40.800 -0.029 0.000 0.973 88 D HN 0.202 nan 8.370 nan 0.000 0.460 89 G N -0.073 108.601 108.800 -0.210 0.000 3.757 89 G HA2 -0.358 3.602 3.960 0.000 0.000 0.215 89 G HA3 -0.358 3.602 3.960 0.000 0.000 0.215 89 G C 1.414 176.180 174.900 -0.224 0.000 1.411 89 G CA 0.516 45.469 45.100 -0.246 0.000 0.896 89 G HN 0.261 nan 8.290 nan 0.000 0.581 90 K N 1.162 121.478 120.400 -0.140 0.000 2.147 90 K HA 0.006 4.326 4.320 0.000 0.000 0.205 90 K C 2.225 178.747 176.600 -0.130 0.000 1.049 90 K CA 1.456 57.655 56.287 -0.148 0.000 0.936 90 K CB -0.227 32.251 32.500 -0.037 0.000 0.722 90 K HN 0.596 nan 8.250 nan 0.000 0.446 91 K N 1.295 121.691 120.400 -0.006 0.000 2.288 91 K HA -0.048 4.272 4.320 0.000 0.000 0.201 91 K C 1.808 178.413 176.600 0.009 0.000 1.048 91 K CA 0.440 56.803 56.287 0.127 0.000 0.956 91 K CB 0.237 32.774 32.500 0.063 0.000 0.746 91 K HN -0.155 nan 8.250 nan 0.000 0.461 92 V N 1.182 120.979 119.914 -0.194 0.000 2.427 92 V HA -0.196 3.924 4.120 0.000 0.000 0.248 92 V C 2.454 178.471 176.094 -0.129 0.000 1.051 92 V CA 1.833 63.974 62.300 -0.265 0.000 1.048 92 V CB -0.572 30.921 31.823 -0.551 0.000 0.666 92 V HN 0.391 nan 8.190 nan 0.000 0.456 93 R N -0.336 120.024 120.500 -0.235 0.000 2.073 93 R HA -0.156 4.184 4.340 0.000 0.000 0.234 93 R C 2.251 178.418 176.300 -0.221 0.000 1.134 93 R CA 1.885 57.815 56.100 -0.284 0.000 0.952 93 R CB -0.300 29.710 30.300 -0.482 0.000 0.850 93 R HN 0.422 nan 8.270 nan 0.000 0.433 94 F N -0.255 119.670 119.950 -0.040 0.000 2.186 94 F HA -0.105 4.422 4.527 0.000 0.000 0.299 94 F C 2.032 177.771 175.800 -0.101 0.000 1.090 94 F CA 0.849 58.809 58.000 -0.066 0.000 1.307 94 F CB -0.734 38.216 39.000 -0.084 0.000 1.019 94 F HN 0.045 nan 8.300 nan 0.000 0.489 95 F N 1.229 121.146 119.950 -0.055 0.000 2.234 95 F HA -0.140 4.387 4.527 0.000 0.000 0.299 95 F C 2.269 178.002 175.800 -0.111 0.000 1.087 95 F CA 1.328 59.228 58.000 -0.167 0.000 1.340 95 F CB -0.262 38.661 39.000 -0.128 0.000 1.031 95 F HN -0.204 nan 8.300 nan 0.000 0.500 96 K N 1.042 121.556 120.400 0.190 0.000 2.288 96 K HA -0.011 4.309 4.320 0.000 0.000 0.201 96 K C 0.583 177.198 176.600 0.024 0.000 1.048 96 K CA 0.714 57.076 56.287 0.124 0.000 0.956 96 K CB -0.470 32.076 32.500 0.077 0.000 0.746 96 K HN 0.309 nan 8.250 nan 0.000 0.461 97 S N 0.524 116.226 115.700 0.004 0.000 2.545 97 S HA 0.203 4.673 4.470 0.000 0.000 0.275 97 S C 0.180 174.793 174.600 0.021 0.000 1.299 97 S CA -0.811 57.403 58.200 0.024 0.000 1.048 97 S CB 0.960 64.201 63.200 0.067 0.000 0.938 97 S HN 0.176 nan 8.310 nan 0.000 0.496 98 N N 1.869 120.610 118.700 0.069 0.000 2.416 98 N HA 0.033 4.773 4.740 0.000 0.000 0.215 98 N C 0.809 176.466 175.510 0.244 0.000 1.208 98 N CA 0.487 53.624 53.050 0.145 0.000 0.834 98 N CB 0.103 38.650 38.487 0.100 0.000 1.072 98 N HN 0.835 nan 8.380 nan 0.000 0.472 99 S N -2.085 113.761 115.700 0.242 0.000 2.670 99 S HA 0.256 4.726 4.470 0.000 0.000 0.241 99 S C 0.637 175.471 174.600 0.390 0.000 1.077 99 S CA -0.159 58.183 58.200 0.236 0.000 0.899 99 S CB 1.403 64.678 63.200 0.126 0.000 0.835 99 S HN -0.054 nan 8.310 nan 0.000 0.481 100 E N 0.157 120.519 120.200 0.269 0.000 2.433 100 E HA 0.718 5.068 4.350 0.000 0.000 0.264 100 E C -1.123 175.249 176.600 -0.380 0.000 0.960 100 E CA -0.415 56.049 56.400 0.108 0.000 0.866 100 E CB 1.714 31.416 29.700 0.004 0.000 1.615 100 E HN 0.242 nan 8.360 nan 0.000 0.442 101 T N 0.000 114.306 114.554 -0.413 0.000 3.816 101 T HA 0.000 4.350 4.350 0.000 0.000 0.228 101 T CA 0.000 61.761 62.100 -0.565 0.000 1.349 101 T CB 0.000 68.055 68.868 -1.355 0.000 0.612 101 T HN 0.000 nan 8.240 nan 0.000 0.658