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 2od6_1_C DATA FIRST_RESID 3 DATA SEQUENCE EPKFTSFTTA DFINDVDXEL FIDAVEKTAP VWVKEXKSRG LLKFSXNRVW DATA SEQUENCE NKGEVFRVVX TYEYKDRASF EANIAYLEDT FGKNPVFLQL VTTAKFTTSR DATA SEQUENCE CLVVXEV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.664 176.600 0.107 0.000 1.382 3 E CA 0.000 56.448 56.400 0.080 0.000 0.976 3 E CB 0.000 29.746 29.700 0.076 0.000 0.812 4 P HA 0.157 nan 4.420 nan 0.000 0.267 4 P C -0.835 176.610 177.300 0.243 0.000 1.205 4 P CA 0.024 63.206 63.100 0.136 0.000 0.765 4 P CB 0.610 32.364 31.700 0.089 0.000 0.828 5 K N 1.823 122.333 120.400 0.185 0.000 2.237 5 K HA 0.364 4.683 4.320 -0.000 0.000 0.270 5 K C -0.411 176.358 176.600 0.283 0.000 1.015 5 K CA -0.222 56.213 56.287 0.247 0.000 0.949 5 K CB 0.347 32.938 32.500 0.152 0.000 0.976 5 K HN 0.293 nan 8.250 nan 0.000 0.472 6 F N 0.467 120.476 119.950 0.099 0.000 2.469 6 F HA 0.350 4.877 4.527 -0.000 0.000 0.332 6 F C 0.137 176.026 175.800 0.149 0.000 1.103 6 F CA -0.361 57.679 58.000 0.068 0.000 0.979 6 F CB 2.280 41.287 39.000 0.012 0.000 1.137 6 F HN 0.302 nan 8.300 nan 0.000 0.463 7 T N 1.829 116.469 114.554 0.142 0.000 2.971 7 T HA 0.504 4.854 4.350 -0.000 0.000 0.304 7 T C -0.954 173.669 174.700 -0.128 0.000 1.038 7 T CA -0.772 61.310 62.100 -0.030 0.000 1.007 7 T CB 1.612 70.376 68.868 -0.174 0.000 1.055 7 T HN 0.424 nan 8.240 nan 0.000 0.451 8 S N 1.799 117.421 115.700 -0.130 0.000 2.532 8 S HA 0.783 5.252 4.470 -0.000 0.000 0.301 8 S C -1.293 173.135 174.600 -0.287 0.000 1.083 8 S CA -0.688 57.492 58.200 -0.033 0.000 1.025 8 S CB 0.716 64.092 63.200 0.294 0.000 1.056 8 S HN 0.539 nan 8.310 nan 0.000 0.494 9 F N 1.215 121.290 119.950 0.208 0.000 2.496 9 F HA 0.374 4.900 4.527 -0.000 0.000 0.341 9 F C 0.443 176.352 175.800 0.182 0.000 1.134 9 F CA -0.580 57.514 58.000 0.156 0.000 0.968 9 F CB 1.628 40.668 39.000 0.066 0.000 1.205 9 F HN 0.309 nan 8.300 nan 0.000 0.436 10 T N 1.910 116.685 114.554 0.369 0.000 2.771 10 T HA 0.451 4.801 4.350 -0.000 0.000 0.281 10 T C -0.062 174.751 174.700 0.189 0.000 0.982 10 T CA -0.535 61.755 62.100 0.316 0.000 0.978 10 T CB 1.198 70.338 68.868 0.454 0.000 0.930 10 T HN 0.404 nan 8.240 nan 0.000 0.447 11 T N 2.895 117.496 114.554 0.079 0.000 2.794 11 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 11 T C -0.325 174.216 174.700 -0.266 0.000 0.987 11 T CA -0.641 61.428 62.100 -0.050 0.000 0.993 11 T CB 1.182 70.026 68.868 -0.039 0.000 0.939 11 T HN 0.699 nan 8.240 nan 0.000 0.449 12 A N 2.875 125.445 122.820 -0.416 0.000 2.340 12 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 12 A C -0.905 176.249 177.584 -0.717 0.000 1.195 12 A CA -0.783 50.693 52.037 -0.936 0.000 0.769 12 A CB 0.784 19.108 19.000 -1.127 0.000 1.163 12 A HN 0.759 nan 8.150 nan 0.000 0.472 13 D N 1.820 121.774 120.400 -0.744 0.000 2.256 13 D HA 0.668 5.307 4.640 -0.000 0.000 0.240 13 D C -0.954 174.952 176.300 -0.656 0.000 1.062 13 D CA 0.073 53.804 54.000 -0.449 0.000 0.832 13 D CB 0.515 41.169 40.800 -0.242 0.000 1.135 13 D HN 0.246 nan 8.370 nan 0.000 0.484 14 F N 2.942 122.878 119.950 -0.025 0.000 2.556 14 F HA 0.349 4.875 4.527 -0.000 0.000 0.327 14 F C 1.274 177.128 175.800 0.090 0.000 1.059 14 F CA -1.071 56.929 58.000 -0.000 0.000 0.953 14 F CB 1.133 40.131 39.000 -0.004 0.000 1.227 14 F HN 0.261 nan 8.300 nan 0.000 0.478 15 I N 1.074 121.773 120.570 0.215 0.000 2.830 15 I HA -0.076 4.094 4.170 -0.000 0.000 0.263 15 I C 0.023 176.222 176.117 0.137 0.000 1.230 15 I CA 0.930 62.328 61.300 0.163 0.000 1.480 15 I CB -1.957 36.092 38.000 0.081 0.000 1.095 15 I HN 0.716 nan 8.210 nan 0.000 0.455 16 N N -2.128 116.522 118.700 -0.083 0.000 3.227 16 N HA 0.050 4.790 4.740 -0.000 0.000 0.241 16 N C 0.040 174.971 175.510 -0.965 0.000 1.480 16 N CA -0.602 52.049 53.050 -0.665 0.000 0.886 16 N CB 0.570 38.871 38.487 -0.310 0.000 1.406 16 N HN -0.247 nan 8.380 nan 0.000 0.514 17 D N -0.429 119.284 120.400 -1.145 0.000 2.149 17 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 17 D C 1.434 177.535 176.300 -0.332 0.000 0.972 17 D CA 0.955 54.536 54.000 -0.697 0.000 0.835 17 D CB 0.328 40.885 40.800 -0.405 0.000 0.966 17 D HN 0.308 nan 8.370 nan 0.000 0.476 18 V N 1.451 121.204 119.914 -0.268 0.000 2.252 18 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 18 V C 0.934 176.931 176.094 -0.160 0.000 1.056 18 V CA 1.402 63.605 62.300 -0.162 0.000 1.022 18 V CB -0.424 31.328 31.823 -0.118 0.000 0.641 18 V HN 0.166 nan 8.190 nan 0.000 0.445 22 L N 0.891 122.061 121.223 -0.087 0.000 2.042 22 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 22 L C 2.440 179.318 176.870 0.014 0.000 1.076 22 L CA 1.694 56.517 54.840 -0.029 0.000 0.749 22 L CB -0.371 41.679 42.059 -0.014 0.000 0.893 22 L HN 0.058 nan 8.230 nan 0.000 0.432 23 F N 0.386 120.240 119.950 -0.161 0.000 2.113 23 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 23 F C 2.242 178.046 175.800 0.007 0.000 1.103 23 F CA 1.374 59.340 58.000 -0.057 0.000 1.248 23 F CB -0.106 38.843 39.000 -0.086 0.000 0.999 23 F HN -0.122 nan 8.300 nan 0.000 0.475 24 I N 0.421 121.019 120.570 0.047 0.000 2.163 24 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 24 I C 2.217 178.318 176.117 -0.027 0.000 1.085 24 I CA 1.978 63.296 61.300 0.030 0.000 1.347 24 I CB -0.630 37.418 38.000 0.080 0.000 1.044 24 I HN 0.159 nan 8.210 nan 0.000 0.408 25 D N 0.858 121.246 120.400 -0.020 0.000 2.116 25 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 25 D C 2.143 178.429 176.300 -0.023 0.000 0.998 25 D CA 1.828 55.821 54.000 -0.011 0.000 0.836 25 D CB -0.012 40.783 40.800 -0.008 0.000 0.951 25 D HN 0.332 nan 8.370 nan 0.000 0.449 26 A N -0.283 122.497 122.820 -0.066 0.000 1.902 26 A HA -0.106 4.213 4.320 -0.000 0.000 0.217 26 A C 2.561 180.102 177.584 -0.072 0.000 1.181 26 A CA 1.635 53.633 52.037 -0.067 0.000 0.623 26 A CB -0.810 18.136 19.000 -0.090 0.000 0.818 26 A HN 0.227 nan 8.150 nan 0.000 0.443 27 V N -0.013 119.790 119.914 -0.186 0.000 2.343 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 27 V C 2.417 178.630 176.094 0.199 0.000 1.051 27 V CA 2.303 64.570 62.300 -0.056 0.000 1.036 27 V CB -0.789 30.925 31.823 -0.181 0.000 0.654 27 V HN 0.639 nan 8.190 nan 0.000 0.451 28 E N -0.046 120.215 120.200 0.101 0.000 2.047 28 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 28 E C 2.278 178.907 176.600 0.047 0.000 0.987 28 E CA 1.179 57.631 56.400 0.087 0.000 0.799 28 E CB -0.133 29.602 29.700 0.059 0.000 0.752 28 E HN 0.543 nan 8.360 nan 0.000 0.449 29 K N 0.015 120.444 120.400 0.047 0.000 2.283 29 K HA -0.065 4.254 4.320 -0.000 0.000 0.202 29 K C 2.067 178.700 176.600 0.055 0.000 1.048 29 K CA 1.512 57.821 56.287 0.036 0.000 0.948 29 K CB 0.053 32.573 32.500 0.034 0.000 0.742 29 K HN 0.210 nan 8.250 nan 0.000 0.458 30 T N -2.356 112.274 114.554 0.127 0.000 3.081 30 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 30 T C 1.927 176.644 174.700 0.028 0.000 1.100 30 T CA 0.370 62.592 62.100 0.204 0.000 1.038 30 T CB 0.267 69.352 68.868 0.362 0.000 0.962 30 T HN 0.075 nan 8.240 nan 0.000 0.516 31 A N 3.219 125.907 122.820 -0.221 0.000 1.903 31 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 31 A C 0.237 177.432 177.584 -0.649 0.000 1.191 31 A CA 1.605 53.108 52.037 -0.889 0.000 0.638 31 A CB -1.771 16.896 19.000 -0.554 0.000 0.823 31 A HN 0.485 nan 8.150 nan 0.000 0.451 32 P HA -0.075 nan 4.420 nan 0.000 0.221 32 P C 1.396 178.613 177.300 -0.137 0.000 1.145 32 P CA 1.119 64.103 63.100 -0.194 0.000 0.795 32 P CB -0.028 31.612 31.700 -0.100 0.000 0.775 33 V N -0.576 119.291 119.914 -0.078 0.000 2.374 33 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 33 V C 2.203 178.363 176.094 0.110 0.000 1.034 33 V CA 1.517 63.849 62.300 0.053 0.000 1.037 33 V CB -1.274 30.651 31.823 0.170 0.000 0.682 33 V HN 0.270 nan 8.190 nan 0.000 0.463 34 W N -0.391 120.999 121.300 0.150 0.000 2.576 34 W HA 0.097 4.757 4.660 -0.000 0.000 0.275 34 W C 1.697 178.251 176.519 0.058 0.000 1.241 34 W CA 0.769 58.244 57.345 0.217 0.000 1.328 34 W CB -1.131 28.570 29.460 0.402 0.000 1.092 34 W HN 0.086 nan 8.180 nan 0.000 0.586 35 V N 3.020 122.642 119.914 -0.486 0.000 2.287 35 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 35 V C 3.141 179.157 176.094 -0.130 0.000 1.053 35 V CA 3.834 65.898 62.300 -0.394 0.000 1.027 35 V CB -1.655 29.762 31.823 -0.676 0.000 0.646 35 V HN 0.309 nan 8.190 nan 0.000 0.447 36 K N -0.140 120.173 120.400 -0.144 0.000 2.097 36 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 36 K C 1.295 177.835 176.600 -0.100 0.000 1.049 36 K CA 1.151 57.379 56.287 -0.098 0.000 0.933 36 K CB -0.392 32.055 32.500 -0.088 0.000 0.717 36 K HN 0.571 nan 8.250 nan 0.000 0.442 40 S N 1.526 117.206 115.700 -0.033 0.000 2.447 40 S HA -0.061 4.409 4.470 -0.000 0.000 0.233 40 S C 1.525 176.108 174.600 -0.028 0.000 1.006 40 S CA 0.693 58.871 58.200 -0.036 0.000 0.957 40 S CB -0.178 62.985 63.200 -0.062 0.000 0.773 40 S HN 0.216 nan 8.310 nan 0.000 0.507 41 R N 0.663 121.145 120.500 -0.029 0.000 2.426 41 R HA 0.358 4.697 4.340 -0.000 0.000 0.263 41 R C 1.207 177.540 176.300 0.055 0.000 0.961 41 R CA 0.352 56.446 56.100 -0.010 0.000 1.086 41 R CB 0.172 30.445 30.300 -0.044 0.000 1.186 41 R HN 0.558 nan 8.270 nan 0.000 0.537 42 G N 1.194 110.045 108.800 0.086 0.000 2.159 42 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.227 42 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.227 42 G C -0.118 174.924 174.900 0.237 0.000 0.986 42 G CA -0.439 44.743 45.100 0.137 0.000 0.651 42 G HN 0.259 nan 8.290 nan 0.000 0.523 43 L N 1.392 122.770 121.223 0.258 0.000 2.500 43 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 43 L C 1.610 178.551 176.870 0.118 0.000 1.149 43 L CA 0.126 55.095 54.840 0.215 0.000 0.897 43 L CB 0.394 42.593 42.059 0.233 0.000 1.178 43 L HN 0.176 nan 8.230 nan 0.000 0.473 44 L N 4.008 125.275 121.223 0.074 0.000 2.202 44 L HA 0.191 4.531 4.340 -0.000 0.000 0.205 44 L C 0.746 177.643 176.870 0.044 0.000 1.083 44 L CA 0.550 55.423 54.840 0.055 0.000 0.790 44 L CB -0.268 41.821 42.059 0.050 0.000 0.942 44 L HN 0.661 nan 8.230 nan 0.000 0.452 45 K N -0.619 119.799 120.400 0.030 0.000 2.578 45 K HA 0.301 4.621 4.320 -0.000 0.000 0.269 45 K C -1.979 174.661 176.600 0.066 0.000 0.941 45 K CA -0.647 55.670 56.287 0.050 0.000 0.847 45 K CB 2.025 34.533 32.500 0.013 0.000 1.397 45 K HN -0.195 nan 8.250 nan 0.000 0.422 46 F N 2.371 122.296 119.950 -0.042 0.000 2.532 46 F HA 0.671 5.198 4.527 -0.000 0.000 0.321 46 F C -0.840 174.920 175.800 -0.067 0.000 1.089 46 F CA -0.048 57.889 58.000 -0.106 0.000 0.926 46 F CB 1.938 40.978 39.000 0.065 0.000 1.168 46 F HN 0.676 nan 8.300 nan 0.000 0.459 50 R N 1.441 122.000 120.500 0.098 0.000 2.428 50 R HA 0.544 4.884 4.340 -0.000 0.000 0.294 50 R C -0.779 175.591 176.300 0.116 0.000 1.000 50 R CA -0.452 55.719 56.100 0.119 0.000 0.960 50 R CB 1.082 31.466 30.300 0.140 0.000 1.076 50 R HN 0.267 nan 8.270 nan 0.000 0.475 51 V N 6.416 126.375 119.914 0.075 0.000 2.406 51 V HA 0.129 4.248 4.120 -0.000 0.000 0.272 51 V C 0.751 176.892 176.094 0.078 0.000 1.043 51 V CA -0.253 62.044 62.300 -0.005 0.000 0.915 51 V CB 1.095 32.882 31.823 -0.059 0.000 0.988 51 V HN 0.946 nan 8.190 nan 0.000 0.466 52 W N 5.149 126.437 121.300 -0.021 0.000 3.058 52 W HA 0.138 4.798 4.660 -0.000 0.000 0.306 52 W C 0.848 177.344 176.519 -0.038 0.000 1.188 52 W CA 0.210 57.538 57.345 -0.027 0.000 1.651 52 W CB -0.124 29.327 29.460 -0.014 0.000 1.051 52 W HN 0.706 nan 8.180 nan 0.000 0.592 53 N N 1.663 120.252 118.700 -0.184 0.000 2.295 53 N HA -0.003 4.736 4.740 -0.000 0.000 0.221 53 N C 0.471 175.921 175.510 -0.099 0.000 1.129 53 N CA 0.035 52.989 53.050 -0.160 0.000 0.836 53 N CB -0.151 38.043 38.487 -0.488 0.000 1.040 53 N HN 0.052 nan 8.380 nan 0.000 0.494 54 K N 0.260 120.618 120.400 -0.071 0.000 2.506 54 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 54 K C 0.819 177.375 176.600 -0.074 0.000 1.045 54 K CA 0.203 56.442 56.287 -0.081 0.000 1.074 54 K CB 0.980 33.419 32.500 -0.103 0.000 0.842 54 K HN 0.344 nan 8.250 nan 0.000 0.514 55 G N 2.351 111.126 108.800 -0.042 0.000 2.553 55 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 55 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 55 G C -0.521 174.298 174.900 -0.135 0.000 1.277 55 G CA -0.490 44.577 45.100 -0.055 0.000 0.910 55 G HN 0.184 nan 8.290 nan 0.000 0.576 56 E N 0.956 121.053 120.200 -0.173 0.000 2.860 56 E HA 0.318 4.668 4.350 -0.000 0.000 0.318 56 E C 1.018 177.202 176.600 -0.692 0.000 1.481 56 E CA 0.621 56.823 56.400 -0.330 0.000 1.613 56 E CB -0.639 28.974 29.700 -0.145 0.000 1.279 56 E HN 1.266 nan 8.360 nan 0.000 0.489 57 V N -2.241 117.266 119.914 -0.678 0.000 2.881 57 V HA 0.652 4.772 4.120 -0.000 0.000 0.316 57 V C -0.351 175.240 176.094 -0.838 0.000 1.070 57 V CA -1.040 60.864 62.300 -0.661 0.000 0.976 57 V CB 1.251 32.914 31.823 -0.266 0.000 1.038 57 V HN 0.034 nan 8.190 nan 0.000 0.446 58 F N 2.461 122.455 119.950 0.074 0.000 2.451 58 F HA 0.727 5.254 4.527 -0.000 0.000 0.367 58 F C 0.209 176.120 175.800 0.184 0.000 1.100 58 F CA -0.481 57.595 58.000 0.126 0.000 1.171 58 F CB 0.934 40.019 39.000 0.141 0.000 1.405 58 F HN 0.592 nan 8.300 nan 0.000 0.482 59 R N 2.184 122.806 120.500 0.203 0.000 2.575 59 R HA 0.824 5.164 4.340 -0.000 0.000 0.293 59 R C -1.444 174.932 176.300 0.127 0.000 0.983 59 R CA -0.754 55.415 56.100 0.114 0.000 0.887 59 R CB 2.047 32.345 30.300 -0.003 0.000 1.184 59 R HN 0.414 nan 8.270 nan 0.000 0.445 60 V N 1.119 121.111 119.914 0.130 0.000 3.046 60 V HA 0.820 4.939 4.120 -0.000 0.000 0.316 60 V C -0.789 175.340 176.094 0.058 0.000 1.104 60 V CA -0.556 61.816 62.300 0.120 0.000 1.006 60 V CB 2.025 33.977 31.823 0.215 0.000 1.058 60 V HN 0.491 nan 8.190 nan 0.000 0.440 64 Y N 0.522 120.675 120.300 -0.245 0.000 2.326 64 Y HA 0.577 5.127 4.550 -0.000 0.000 0.329 64 Y C 0.181 175.748 175.900 -0.556 0.000 0.973 64 Y CA -0.814 57.108 58.100 -0.296 0.000 1.162 64 Y CB 1.927 40.263 38.460 -0.205 0.000 1.147 64 Y HN 0.694 nan 8.280 nan 0.000 0.456 65 E N 3.422 123.409 120.200 -0.355 0.000 2.133 65 E HA 0.406 4.756 4.350 -0.000 0.000 0.274 65 E C -1.429 175.013 176.600 -0.264 0.000 0.930 65 E CA -0.736 55.511 56.400 -0.254 0.000 0.770 65 E CB 1.441 31.079 29.700 -0.103 0.000 1.104 65 E HN 0.481 nan 8.360 nan 0.000 0.403 66 Y N 0.916 121.318 120.300 0.171 0.000 2.549 66 Y HA 0.238 4.788 4.550 -0.000 0.000 0.339 66 Y C 1.328 177.316 175.900 0.147 0.000 1.053 66 Y CA -0.932 57.273 58.100 0.175 0.000 1.105 66 Y CB 1.300 39.894 38.460 0.223 0.000 1.258 66 Y HN 0.387 nan 8.280 nan 0.000 0.478 67 K N 0.088 120.667 120.400 0.298 0.000 2.155 67 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 67 K C -0.778 175.932 176.600 0.184 0.000 1.052 67 K CA 1.748 58.148 56.287 0.188 0.000 0.948 67 K CB 0.153 32.735 32.500 0.136 0.000 0.728 67 K HN 0.946 nan 8.250 nan 0.000 0.448 68 D N -3.551 116.956 120.400 0.178 0.000 2.827 68 D HA -0.024 4.615 4.640 -0.000 0.000 0.336 68 D C 0.150 176.313 176.300 -0.229 0.000 1.374 68 D CA -0.748 53.306 54.000 0.090 0.000 0.794 68 D CB 0.324 41.159 40.800 0.057 0.000 1.364 68 D HN -0.134 nan 8.370 nan 0.000 0.464 69 R N -0.109 120.140 120.500 -0.419 0.000 2.073 69 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 69 R C 1.975 178.041 176.300 -0.390 0.000 1.134 69 R CA 1.936 57.534 56.100 -0.836 0.000 0.952 69 R CB -0.744 29.304 30.300 -0.419 0.000 0.850 69 R HN 0.509 nan 8.270 nan 0.000 0.433 70 A N 0.358 123.054 122.820 -0.207 0.000 1.917 70 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 70 A C 2.238 179.728 177.584 -0.157 0.000 1.182 70 A CA 2.194 54.145 52.037 -0.143 0.000 0.633 70 A CB -0.646 18.307 19.000 -0.078 0.000 0.819 70 A HN 0.481 nan 8.150 nan 0.000 0.448 71 S N -1.259 114.367 115.700 -0.123 0.000 2.355 71 S HA -0.086 4.384 4.470 -0.000 0.000 0.222 71 S C 1.662 176.113 174.600 -0.249 0.000 1.031 71 S CA 1.287 59.442 58.200 -0.075 0.000 0.993 71 S CB -0.530 62.717 63.200 0.078 0.000 0.859 71 S HN 0.674 nan 8.310 nan 0.000 0.453 72 F N 2.987 122.566 119.950 -0.619 0.000 2.069 72 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 72 F C 2.262 177.721 175.800 -0.569 0.000 1.113 72 F CA 1.585 58.977 58.000 -1.013 0.000 1.214 72 F CB -0.425 38.044 39.000 -0.885 0.000 0.978 72 F HN 0.067 nan 8.300 nan 0.000 0.474 73 E N 0.724 120.499 120.200 -0.708 0.000 2.077 73 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 73 E C 2.450 178.785 176.600 -0.443 0.000 0.989 73 E CA 1.190 57.198 56.400 -0.654 0.000 0.800 73 E CB -0.850 28.648 29.700 -0.337 0.000 0.746 73 E HN 0.525 nan 8.360 nan 0.000 0.452 74 A N 1.909 124.548 122.820 -0.301 0.000 1.902 74 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 74 A C 1.992 179.496 177.584 -0.133 0.000 1.181 74 A CA 1.371 53.305 52.037 -0.172 0.000 0.623 74 A CB -0.418 18.516 19.000 -0.110 0.000 0.818 74 A HN 0.146 nan 8.150 nan 0.000 0.443 75 N N -0.007 118.585 118.700 -0.180 0.000 2.188 75 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 75 N C 1.582 177.053 175.510 -0.065 0.000 1.018 75 N CA 1.313 54.342 53.050 -0.036 0.000 0.858 75 N CB -0.272 38.273 38.487 0.097 0.000 0.989 75 N HN 0.335 nan 8.380 nan 0.000 0.426 76 I N 1.605 121.994 120.570 -0.302 0.000 2.226 76 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 76 I C 2.440 178.445 176.117 -0.187 0.000 1.100 76 I CA 0.479 61.610 61.300 -0.281 0.000 1.374 76 I CB -1.661 36.059 38.000 -0.467 0.000 1.057 76 I HN -0.016 nan 8.210 nan 0.000 0.413 77 A N 0.196 122.906 122.820 -0.184 0.000 1.883 77 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 77 A C 2.429 179.962 177.584 -0.086 0.000 1.186 77 A CA 1.914 53.875 52.037 -0.127 0.000 0.624 77 A CB -1.296 17.637 19.000 -0.112 0.000 0.822 77 A HN 0.494 nan 8.150 nan 0.000 0.444 78 Y N 0.516 120.733 120.300 -0.138 0.000 2.128 78 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 78 Y C 1.954 177.768 175.900 -0.143 0.000 1.154 78 Y CA 2.038 60.067 58.100 -0.118 0.000 1.149 78 Y CB -0.354 38.065 38.460 -0.068 0.000 0.976 78 Y HN 0.215 nan 8.280 nan 0.000 0.505 79 L N -0.497 120.607 121.223 -0.198 0.000 2.056 79 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 79 L C 2.693 179.389 176.870 -0.289 0.000 1.078 79 L CA 1.678 56.373 54.840 -0.242 0.000 0.749 79 L CB -0.903 41.120 42.059 -0.060 0.000 0.901 79 L HN 0.154 nan 8.230 nan 0.000 0.433 80 E N 0.131 120.197 120.200 -0.223 0.000 2.051 80 E HA -0.232 4.117 4.350 -0.000 0.000 0.192 80 E C 1.724 178.187 176.600 -0.229 0.000 0.991 80 E CA 1.649 57.935 56.400 -0.190 0.000 0.799 80 E CB -0.272 29.345 29.700 -0.139 0.000 0.748 80 E HN 0.535 nan 8.360 nan 0.000 0.449 81 D N -0.701 119.543 120.400 -0.260 0.000 2.178 81 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 81 D C 2.018 178.097 176.300 -0.369 0.000 0.980 81 D CA 1.732 55.577 54.000 -0.258 0.000 0.842 81 D CB -0.483 40.190 40.800 -0.211 0.000 0.948 81 D HN 0.334 nan 8.370 nan 0.000 0.472 82 T N -0.616 113.572 114.554 -0.611 0.000 2.866 82 T HA 0.028 4.378 4.350 -0.000 0.000 0.250 82 T C 1.276 175.484 174.700 -0.819 0.000 1.033 82 T CA 0.581 62.157 62.100 -0.875 0.000 1.145 82 T CB -0.081 67.867 68.868 -1.533 0.000 0.866 82 T HN 0.067 nan 8.240 nan 0.000 0.434 83 F N 0.522 120.214 119.950 -0.430 0.000 2.720 83 F HA 0.422 4.949 4.527 -0.000 0.000 0.301 83 F C 2.303 177.868 175.800 -0.391 0.000 1.103 83 F CA -0.623 57.086 58.000 -0.486 0.000 1.291 83 F CB -0.523 37.910 39.000 -0.945 0.000 1.086 83 F HN 0.180 nan 8.300 nan 0.000 0.592 84 G N 0.520 109.225 108.800 -0.159 0.000 2.448 84 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.219 84 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.219 84 G C 1.548 176.464 174.900 0.028 0.000 1.127 84 G CA 1.246 46.311 45.100 -0.059 0.000 0.766 84 G HN 0.366 nan 8.290 nan 0.000 0.552 85 K N 0.203 120.604 120.400 0.001 0.000 2.506 85 K HA 0.296 4.616 4.320 -0.000 0.000 0.204 85 K C 0.380 177.010 176.600 0.049 0.000 1.045 85 K CA -0.458 55.844 56.287 0.026 0.000 1.074 85 K CB -0.279 32.214 32.500 -0.012 0.000 0.842 85 K HN 0.286 nan 8.250 nan 0.000 0.514 86 N N 2.483 121.240 118.700 0.095 0.000 2.405 86 N HA 0.075 4.815 4.740 -0.000 0.000 0.260 86 N C -1.858 173.759 175.510 0.178 0.000 1.152 86 N CA -1.869 51.261 53.050 0.133 0.000 0.948 86 N CB 1.817 40.422 38.487 0.196 0.000 1.111 86 N HN 0.034 nan 8.380 nan 0.000 0.485 87 P HA -0.096 nan 4.420 nan 0.000 0.222 87 P C 1.372 178.734 177.300 0.103 0.000 1.147 87 P CA 0.609 63.766 63.100 0.094 0.000 0.790 87 P CB 0.596 32.333 31.700 0.061 0.000 0.780 88 V N -0.507 119.487 119.914 0.132 0.000 2.346 88 V HA -0.176 3.943 4.120 -0.000 0.000 0.244 88 V C 2.391 178.577 176.094 0.153 0.000 1.037 88 V CA 1.415 63.790 62.300 0.125 0.000 1.029 88 V CB -1.348 30.550 31.823 0.126 0.000 0.663 88 V HN -0.044 nan 8.190 nan 0.000 0.454 89 F N 0.685 120.686 119.950 0.084 0.000 2.120 89 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 89 F C 2.024 177.862 175.800 0.064 0.000 1.095 89 F CA 1.808 59.850 58.000 0.071 0.000 1.249 89 F CB -0.288 38.762 39.000 0.082 0.000 0.995 89 F HN 0.038 nan 8.300 nan 0.000 0.480 90 L N -0.196 121.063 121.223 0.061 0.000 2.046 90 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 90 L C 2.554 179.358 176.870 -0.110 0.000 1.077 90 L CA 1.546 56.351 54.840 -0.058 0.000 0.747 90 L CB -0.910 41.188 42.059 0.065 0.000 0.896 90 L HN 0.217 nan 8.230 nan 0.000 0.432 91 Q N 0.629 120.406 119.800 -0.038 0.000 2.061 91 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 91 Q C 2.176 178.158 176.000 -0.030 0.000 0.984 91 Q CA 1.782 57.574 55.803 -0.019 0.000 0.846 91 Q CB -0.453 28.294 28.738 0.015 0.000 0.902 91 Q HN 0.439 nan 8.270 nan 0.000 0.421 92 L N -0.509 120.683 121.223 -0.052 0.000 2.127 92 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 92 L C 1.698 178.595 176.870 0.045 0.000 1.089 92 L CA 1.239 56.090 54.840 0.020 0.000 0.757 92 L CB -0.151 41.938 42.059 0.051 0.000 0.899 92 L HN 0.313 nan 8.230 nan 0.000 0.434 93 V N -6.875 112.951 119.914 -0.145 0.000 3.319 93 V HA 0.102 4.222 4.120 -0.000 0.000 0.317 93 V C 1.637 177.690 176.094 -0.068 0.000 1.411 93 V CA 0.380 62.618 62.300 -0.103 0.000 1.112 93 V CB 0.102 31.647 31.823 -0.464 0.000 1.031 93 V HN 0.156 nan 8.190 nan 0.000 0.448 94 T N 2.038 116.564 114.554 -0.047 0.000 2.951 94 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 94 T C 1.536 176.233 174.700 -0.005 0.000 1.073 94 T CA 2.401 64.484 62.100 -0.029 0.000 1.134 94 T CB -0.184 68.675 68.868 -0.016 0.000 0.884 94 T HN 0.890 nan 8.240 nan 0.000 0.479 95 T N -1.566 112.996 114.554 0.013 0.000 3.091 95 T HA 0.690 5.040 4.350 -0.000 0.000 0.277 95 T C 0.444 175.126 174.700 -0.030 0.000 0.996 95 T CA 0.001 62.105 62.100 0.007 0.000 0.897 95 T CB 0.247 69.129 68.868 0.023 0.000 1.109 95 T HN 0.262 nan 8.240 nan 0.000 0.534 96 A N 1.641 124.421 122.820 -0.066 0.000 2.386 96 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 96 A C 0.026 177.514 177.584 -0.161 0.000 1.082 96 A CA -0.579 51.264 52.037 -0.324 0.000 0.789 96 A CB 0.466 19.140 19.000 -0.544 0.000 1.025 96 A HN 0.295 nan 8.150 nan 0.000 0.490 97 K N 0.806 121.029 120.400 -0.295 0.000 2.323 97 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 97 K C -1.632 174.842 176.600 -0.210 0.000 0.947 97 K CA -0.287 55.928 56.287 -0.120 0.000 0.819 97 K CB 1.184 33.617 32.500 -0.112 0.000 1.109 97 K HN 0.490 nan 8.250 nan 0.000 0.429 98 F N 0.578 120.439 119.950 -0.148 0.000 2.480 98 F HA 0.625 5.152 4.527 -0.000 0.000 0.329 98 F C 0.688 176.468 175.800 -0.033 0.000 1.091 98 F CA -0.546 57.397 58.000 -0.095 0.000 0.972 98 F CB 2.610 41.580 39.000 -0.051 0.000 1.150 98 F HN 0.434 nan 8.300 nan 0.000 0.467 99 T N 1.044 115.680 114.554 0.137 0.000 2.991 99 T HA 0.489 4.838 4.350 -0.000 0.000 0.303 99 T C -0.809 173.982 174.700 0.150 0.000 1.015 99 T CA -0.799 61.369 62.100 0.114 0.000 1.007 99 T CB 1.624 70.521 68.868 0.048 0.000 1.034 99 T HN 0.439 nan 8.240 nan 0.000 0.446 100 T N 1.911 116.565 114.554 0.167 0.000 2.829 100 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 100 T C -0.318 174.485 174.700 0.173 0.000 0.999 100 T CA -0.633 61.587 62.100 0.201 0.000 0.983 100 T CB 1.742 70.741 68.868 0.219 0.000 0.968 100 T HN 0.467 nan 8.240 nan 0.000 0.446 101 S N 2.108 117.938 115.700 0.216 0.000 2.438 101 S HA 0.519 4.989 4.470 -0.000 0.000 0.316 101 S C -0.370 174.366 174.600 0.226 0.000 1.084 101 S CA -0.826 57.491 58.200 0.194 0.000 1.107 101 S CB 0.226 63.550 63.200 0.207 0.000 0.981 101 S HN 0.489 nan 8.310 nan 0.000 0.466 102 R N 2.608 123.184 120.500 0.127 0.000 2.460 102 R HA 0.707 5.047 4.340 -0.000 0.000 0.303 102 R C -1.045 175.240 176.300 -0.024 0.000 0.968 102 R CA -0.546 55.584 56.100 0.049 0.000 0.889 102 R CB 1.349 31.645 30.300 -0.007 0.000 1.123 102 R HN 0.567 nan 8.270 nan 0.000 0.455 103 C N 2.442 121.693 119.300 -0.082 0.000 2.994 103 C HA 0.545 5.004 4.460 -0.000 0.000 0.304 103 C C -0.619 174.176 174.990 -0.326 0.000 1.273 103 C CA -0.926 58.025 59.018 -0.112 0.000 1.537 103 C CB 1.557 29.358 27.740 0.103 0.000 2.001 103 C HN 0.657 nan 8.230 nan 0.000 0.471 104 L N 1.644 122.672 121.223 -0.325 0.000 2.309 104 L HA 0.498 4.838 4.340 -0.000 0.000 0.282 104 L C -0.354 176.439 176.870 -0.128 0.000 1.036 104 L CA -0.608 54.021 54.840 -0.351 0.000 0.806 104 L CB 1.248 43.101 42.059 -0.342 0.000 1.220 104 L HN 0.404 nan 8.230 nan 0.000 0.429 105 V N 4.426 124.299 119.914 -0.070 0.000 2.403 105 V HA 0.043 4.163 4.120 -0.000 0.000 0.265 105 V C 0.712 176.801 176.094 -0.007 0.000 1.034 105 V CA -0.075 62.224 62.300 -0.002 0.000 1.036 105 V CB 0.867 32.709 31.823 0.033 0.000 1.032 105 V HN 0.439 nan 8.190 nan 0.000 0.478 109 V N 0.000 119.925 119.914 0.018 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.309 62.300 0.015 0.000 1.235 109 V CB 0.000 31.832 31.823 0.016 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556